Caspofungin diacetate

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CAS Number

179463-17-3

Molecular Formula

C52H88N10O15 · 2C2H4O2

Molecular Weight

1213.42

Formulation

C52H88N10O15 · 2C2H4O2

Chemical Information

Caspofungin Acetate

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(1,3)-D-glucan (an essential component of the fungal cell wall), weakening of the fungal cell wall, and fungal cell wall rupture. This agent is active against Aspergillus and Candida species.

CAS Number	179463-17-3
PubChem CID	6850808
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
Molecular Formula	C56H96N10O19
Molecular Weight	1213.4
Topological Polar Surface Area	487
Hydrogen Bond Donor Count	18
Hydrogen Bond Acceptor Count	22
Rotatable Bond Count	23
Heavy Atom Count	85
Formal Charge	0
Complexity	1930

SMILES

CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CCN)O)O)NCCN)O.CC(=O)O.CC(=O)O

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;2*1-2(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);2*1H3,(H,3,4)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46+;;/m1../s1

InChIKey

OGUJBRYAAJYXQP-LLXMLGLCSA-N

Chemical Structure

2D Structure

CAS: 179463-17-3

CID: 6850808

Formula: C56H96N10O19

MW: 1213.4

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	1213.4
Hydrogen Bond Donor Count	18
Hydrogen Bond Acceptor Count	22
Rotatable Bond Count	23
Exact Mass	1212.68532087
Monoisotopic Mass	1212.68532087
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

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Alternative Products

Catalog	Name
HY-17006-01	Caspofungin (diacetate)
HY-17006S	Caspofungin-d4 (diacetate)
HY-17006R-01	Caspofungin (diacetate) (Standard)
AR-C06416-01	N5-Hydroxylamino Caspofungin Diacetate
AR-C01592-01	Caspofungin Impurity 7 Diacetate
AR-C01591-01	Caspofungin Impurity 6 Diacetate
T70350-01	Caspofungin
B2083-5	Caspofungin Acetate
HY-P3810	Caspofungin impurity A
HY-17006AS	Caspofungin-d4

Caspofungin diacetate

Chemical Information

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