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Chemical structure of Caspofungin Acetate

GC10303

Caspofungin Acetate

Also known as 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

Caspofungin Acetate, a member of echinocandins, is a lipopeptide anti-fungal compound targeting Aspergillus and Candida by inhibiting β(1,3)-D-Glucan synthase of the fungal cell wall

ChemicalCAS179463-17-3MW1213.42FormulaC56H96N10O19
CAS number
179463-17-3
Molecular weight
1213.42
Formula
C56H96N10O19
Solubility
≥ 60·671mg/mL in DMSO
InChIKey
OGUJBRYAAJYXQP-LLXMLGLCSA-N
Catalogue number
GC10303
Brand
GLPBIO
Computed properties PubChem CID 6850808 · TPSA 487 Ų · H-bond donors 18 · H-bond acceptors 22
TPSA
487 Ų
H-bond donors
18
H-bond acceptors
22
Rotatable bonds
23
Heavy atoms
85

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

Computed descriptors from PubChem (CID 6850808), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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Lead time
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