Caspofungin diacetate, min.98% (HPLC)

Name: Caspofungin diacetate
Brand: Chempure

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CAS Number

179463-17-3

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IUPAC name	acetic acid;N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-aminoethylamino)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
inchi	InChI=1S/C52H88N10O15.2C2H4O2/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72;21-2(3)4/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75);21H3,(H,3,4)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46+;;/m1../s1
inchi key	OGUJBRYAAJYXQP-LLXMLGLCSA-N
molecular formula	C56H96N10O19
synonyms	Caspofungin acetate 179463-17-3 Cancidas caspofungin diacetate Cancidas (TN)
Compound Description	Caspofungin Acetate is the acetate salt of an antimycotic echinocandin lipopeptide, semisynthetically derived from a fermentation product of the fungus Glarea lozoyensis. Caspofungin inhibits 1,3-beta-glucan synthase, resulting in decreased synthesis of beta-D-glucan , weakening of the fungal cell wall, and fungal cell wall rupture. This agent is active against Aspergillus and Candida species. A cyclic lipopeptide echinocandin and beta--D-glucan synthase inhibitor that is used to treat internal or systemic MYCOSES.

Computed Properties

Molecular Weight:	1213.4 g/mol
Hydrogen Bond Donor Count:	18
Hydrogen Bond Acceptor Count:	22
Rotatable Bond Count:	23
Exact Mass:	1212.68532087 g/mol
Monoisotopic Mass:	1212.68532087 g/mol
Topological Polar Surface Area:	487 Å²
Heavy Atom Count:	85
Formal Charge:	0
Complexity:	1930
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	14
Undefined Atom Stereocenter Count:	2
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	3
Compound Is Canonicalized:	Yes

hazard signal	Danger
hazard classes and categories	Eye Dam. 1 (93.02%) Lact. (86.05%) Aquatic Acute 1 (95.35%) Aquatic Chronic 1 (83.72%)
precautionary statement codes	P203, P260, P263, P264, P264+P265, P270, P273, P280, P305+P354+P338, P317, P318, P391, and P501
hazard statements	H318 (93.02%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H362 (86.05%): May cause harm to breast-fed children [Reproductive toxicity, effects on or via lactation] H400 (95.35%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (83.72%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

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IUPAC name	acetic acid;N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-aminoethylamino)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
inchi	InChI=1S/C52H88N10O15.2C2H4O2/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72;21-2(3)4/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75);21H3,(H,3,4)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46+;;/m1../s1
inchi key	OGUJBRYAAJYXQP-LLXMLGLCSA-N
molecular formula	C56H96N10O19
synonyms	Caspofungin acetate 179463-17-3 Cancidas caspofungin diacetate Cancidas (TN)
Compound Description	Caspofungin Acetate is the acetate salt of an antimycotic echinocandin lipopeptide, semisynthetically derived from a fermentation product of the fungus Glarea lozoyensis. Caspofungin inhibits 1,3-beta-glucan synthase, resulting in decreased synthesis of beta-D-glucan , weakening of the fungal cell wall, and fungal cell wall rupture. This agent is active against Aspergillus and Candida species. A cyclic lipopeptide echinocandin and beta--D-glucan synthase inhibitor that is used to treat internal or systemic MYCOSES.

Computed Properties

Molecular Weight:	1213.4 g/mol
Hydrogen Bond Donor Count:	18
Hydrogen Bond Acceptor Count:	22
Rotatable Bond Count:	23
Exact Mass:	1212.68532087 g/mol
Monoisotopic Mass:	1212.68532087 g/mol
Topological Polar Surface Area:	487 Å²
Heavy Atom Count:	85
Formal Charge:	0
Complexity:	1930
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	14
Undefined Atom Stereocenter Count:	2
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	3
Compound Is Canonicalized:	Yes

hazard signal	Danger
hazard classes and categories	Eye Dam. 1 (93.02%) Lact. (86.05%) Aquatic Acute 1 (95.35%) Aquatic Chronic 1 (83.72%)
precautionary statement codes	P203, P260, P263, P264, P264+P265, P270, P273, P280, P305+P354+P338, P317, P318, P391, and P501
hazard statements	H318 (93.02%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H362 (86.05%): May cause harm to breast-fed children [Reproductive toxicity, effects on or via lactation] H400 (95.35%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (83.72%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

Product No: DT8131

Caspofungin diacetate, min.98% (HPLC)

Product No: DT8131

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

SAFETY AND HAZARDS

About this item

Documentation

Certificate of Analysis

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Product No: DT8131

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

SAFETY AND HAZARDS

Require a Sample Certificate of Analysis (COA) ?