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Chemical structure of Echinocandin B

GC40059

Echinocandin B

Also known as (9Z,12Z)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1S)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadeca-9,12-dienamide

Echinocandin B is an echinocandin antifungal originally isolated from Aspergillus

ChemicalCAS54651-05-7MW1060.2FormulaC52H81N7O16
CAS number
54651-05-7
Molecular weight
1060.2
Formula
C52H81N7O16
Solubility
DMF： Soluble,DMSO： Soluble,Ethanol： Soluble,Methanol： Soluble
InChIKey
FAUOJMHVEYMQQG-JRBJJCNWSA-N
Catalogue number
GC40059
Brand
GLPBIO
Computed properties PubChem CID 6436199 · XLogP 2.5 · TPSA 368 Ų · H-bond donors 14
XLogP
2.5
TPSA
368 Ų
H-bond donors
14
H-bond acceptors
16
Rotatable bonds
20
Heavy atoms
75

SMILES CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H]([C@H](CN2C(=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](C)O)C)O)O)O

Computed descriptors from PubChem (CID 6436199), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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