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Product No: BE9686

(1R,3aS,3bS,10R,11aS)-1-acetyl-10-[4-(dimethylamino)phenyl]-11a-methyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate, 95%

Name: (1R,3aS,3bS,10R,11aS)-1-acetyl-10-[4-(dimethylamino)phenyl]-11a-methyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate
Brand: Chempure
Rating: 4 (1 reviews)

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CAS Number

126784-99-4

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IUPAC name	[(8S,11R,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
canonical smiles	CC(=O)C1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)OC(=O)C
inchi	InChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-10,16,25-27H,8,11-15,17H2,1-5H3/t25-,26+,27-,29-,30-/m0/s1
inchi key	OOLLAFOLCSJHRE-ZHAKMVSLSA-N
molecular formula	C30H37NO4
synonyms	Ulipristal acetate 126784-99-4 Ella EllaOne CDB-2914
Compound Description	Ulipristal acetate is a 20-oxo steroid obtained by acetylation of the 17-hydroxy group of -17-acetyl-11-[4-phenyl]-3-oxoestra-4,9-dien-17-ol . A selective progesterone receptor modulator, which is employed as an emergency contraceptive. It has a role as a contraceptive drug, a progestin and a progesterone receptor modulator. It is a 3-oxo-Delta steroid, a steroid ester, an acetate ester, a 20-oxo steroid and a tertiary amino compound. It is functionally related to an estradiol. Ulipristal Acetate is an orally bioavailable, acetate salt of ulipristal, a selective progesterone receptor modulator with anti-progesterone activity. Ulipristal binds to the progesterone receptor , thereby inhibiting PR-mediated gene expression, and interfering with progesterone activity in the reproductive system. As a result, this agent may suppress the growth of uterine leiomyomatosis. Furthermore, by inhibiting or delaying ovulation and effecting endometrial tissue, ulipristal can be used as an emergency contraception See also: Ulipristal .

Computed Properties

Molecular Weight:	475.6 g/mol
XLogP3:	3.5
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	5
Rotatable Bond Count:	5
Exact Mass:	475.27225866 g/mol
Monoisotopic Mass:	475.27225866 g/mol
Topological Polar Surface Area:	63.7 Å²
Heavy Atom Count:	35
Formal Charge:	0
Complexity:	984
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	5
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

Related Compounds

Mifepristone

Ulipristal Acetate

Desmethylmifepristone

Ulipristal

Telapristone acetate

(8s,11r,13s,14s,16s,17s)-17-Cyclopropylcarbonyl-16-Ethenyl-13-Methyl-11-(4-Pyridin-3-Ylphenyl)-2,6,7,8,11,12,14,15,16,17-Decahydro-1h-Cyclopenta[a]phenanthren-3-One

11-(4-Dimethylaminophenyl)-6-methyl-4',5'-dihydro(estra-4,9-diene-17,2'-(3H)-furan)-3-one

(11beta,16alpha,17beta)-17-Cyclopropylcarbon-yl-16-methyl-11-[4-(3-pyridinyl)phenyl]estra-4,9-dien-3-one

Hydroxy mifepristone

(8S,11R,13S,14R)-11-(4-dimethylamino-phenyl)-17-(4-fluoro-phenylethynyl)-17-hydroxy-13-methyl-1,2,8,11,12,13,14,15,16,17-decahydro-6H-7-oxa-cyclopenta[a]phenanthren-3-one

Telapristone

17beta-Hydroxy-11beta-[4-(5-carboxy-N-methylpentylamino)-phenyl]-17alpha-(1-propinyl)-estra-4,9-dien-3-one

(8S,11R,13S,14R,17S)-11-(4-dimethylamino-phenyl)-17-(3-fluoro-phenylethynyl)-17-hydroxy-13-methyl-1,2,8,11,12,13,14,15,16,17-decahydro-6H-7-oxa-cyclopenta[a]phenanthren-3-one

(8S,11R,13S,14S,17R)-11-[4-[ethoxy(methyl)phosphoryl]phenyl]-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one

(11beta,16alpha,17beta)-17-Cyclopropylcarbonyl-11-[4-(6-fluoropyridin-3-yl)phenyl]-16-methylestra-4,9-dien-3-one

hazard signal	Danger
hazard classes and categories	Acute Tox. 4 (85.71%) Acute Tox. 4 (14.29%) Eye Irrit. 2 (14.29%) STOT SE 3 (14.29%) Repr. 1B (28.57%) Repr. 2 (57.14%) Lact. (28.57%)
precautionary statement codes	P203, P260, P261, P263, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P337+P317, P362+P364, P403+P233, P405, and P501
hazard statements	H302 (85.71%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (14.29%): Harmful in contact with skin [Warning Acute toxicity, dermal] H319 (14.29%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (14.29%): Harmful if inhaled [Warning Acute toxicity, inhalation] H335 (14.29%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H360 (28.57%): May damage fertility or the unborn child [Danger Reproductive toxicity] H361 (57.14%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] H362 (28.57%): May cause harm to breast-fed children [Reproductive toxicity, effects on or via lactation]

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*This document is like a lab demo—an example Certificate of Analysis (COA) that showcases what a COA looks like but may not match the latest batch in all its glory. Think of it as a chemistry experiment: close, but not quite the final reaction!

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About this item

IUPAC name	[(8S,11R,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
canonical smiles	CC(=O)C1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)OC(=O)C
inchi	InChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-10,16,25-27H,8,11-15,17H2,1-5H3/t25-,26+,27-,29-,30-/m0/s1
inchi key	OOLLAFOLCSJHRE-ZHAKMVSLSA-N
molecular formula	C30H37NO4
synonyms	Ulipristal acetate 126784-99-4 Ella EllaOne CDB-2914
Compound Description	Ulipristal acetate is a 20-oxo steroid obtained by acetylation of the 17-hydroxy group of -17-acetyl-11-[4-phenyl]-3-oxoestra-4,9-dien-17-ol . A selective progesterone receptor modulator, which is employed as an emergency contraceptive. It has a role as a contraceptive drug, a progestin and a progesterone receptor modulator. It is a 3-oxo-Delta steroid, a steroid ester, an acetate ester, a 20-oxo steroid and a tertiary amino compound. It is functionally related to an estradiol. Ulipristal Acetate is an orally bioavailable, acetate salt of ulipristal, a selective progesterone receptor modulator with anti-progesterone activity. Ulipristal binds to the progesterone receptor , thereby inhibiting PR-mediated gene expression, and interfering with progesterone activity in the reproductive system. As a result, this agent may suppress the growth of uterine leiomyomatosis. Furthermore, by inhibiting or delaying ovulation and effecting endometrial tissue, ulipristal can be used as an emergency contraception See also: Ulipristal .

Computed Properties

Molecular Weight:	475.6 g/mol
XLogP3:	3.5
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	5
Rotatable Bond Count:	5
Exact Mass:	475.27225866 g/mol
Monoisotopic Mass:	475.27225866 g/mol
Topological Polar Surface Area:	63.7 Å²
Heavy Atom Count:	35
Formal Charge:	0
Complexity:	984
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	5
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

Related Compounds

Mifepristone

Ulipristal Acetate

Desmethylmifepristone

Ulipristal

Telapristone acetate

(8s,11r,13s,14s,16s,17s)-17-Cyclopropylcarbonyl-16-Ethenyl-13-Methyl-11-(4-Pyridin-3-Ylphenyl)-2,6,7,8,11,12,14,15,16,17-Decahydro-1h-Cyclopenta[a]phenanthren-3-One

11-(4-Dimethylaminophenyl)-6-methyl-4',5'-dihydro(estra-4,9-diene-17,2'-(3H)-furan)-3-one

(11beta,16alpha,17beta)-17-Cyclopropylcarbon-yl-16-methyl-11-[4-(3-pyridinyl)phenyl]estra-4,9-dien-3-one

Hydroxy mifepristone

(8S,11R,13S,14R)-11-(4-dimethylamino-phenyl)-17-(4-fluoro-phenylethynyl)-17-hydroxy-13-methyl-1,2,8,11,12,13,14,15,16,17-decahydro-6H-7-oxa-cyclopenta[a]phenanthren-3-one

Telapristone

17beta-Hydroxy-11beta-[4-(5-carboxy-N-methylpentylamino)-phenyl]-17alpha-(1-propinyl)-estra-4,9-dien-3-one

(8S,11R,13S,14R,17S)-11-(4-dimethylamino-phenyl)-17-(3-fluoro-phenylethynyl)-17-hydroxy-13-methyl-1,2,8,11,12,13,14,15,16,17-decahydro-6H-7-oxa-cyclopenta[a]phenanthren-3-one

(8S,11R,13S,14S,17R)-11-[4-[ethoxy(methyl)phosphoryl]phenyl]-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one

(11beta,16alpha,17beta)-17-Cyclopropylcarbonyl-11-[4-(6-fluoropyridin-3-yl)phenyl]-16-methylestra-4,9-dien-3-one

hazard signal	Danger
hazard classes and categories	Acute Tox. 4 (85.71%) Acute Tox. 4 (14.29%) Eye Irrit. 2 (14.29%) STOT SE 3 (14.29%) Repr. 1B (28.57%) Repr. 2 (57.14%) Lact. (28.57%)
precautionary statement codes	P203, P260, P261, P263, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P337+P317, P362+P364, P403+P233, P405, and P501
hazard statements	H302 (85.71%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (14.29%): Harmful in contact with skin [Warning Acute toxicity, dermal] H319 (14.29%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (14.29%): Harmful if inhaled [Warning Acute toxicity, inhalation] H335 (14.29%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H360 (28.57%): May damage fertility or the unborn child [Danger Reproductive toxicity] H361 (57.14%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] H362 (28.57%): May cause harm to breast-fed children [Reproductive toxicity, effects on or via lactation]

Product No: BE9686

(1R,3aS,3bS,10R,11aS)-1-acetyl-10-[4-(dimethylamino)phenyl]-11a-methyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate, 95%

Product No: BE9686

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CHEMICAL AND PHYSICAL PROPERTIES

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Product No: BE9686

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NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

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