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Chemical structure of Caspofungin-d4

GC71508

Caspofungin-d4

Also known as N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-3-[(1R)-3-amino-1-hydroxypropyl]-21-[(2-amino-1,1,2,2-tetradeuterioethyl)amino]-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-d4 (MK-0991-d4; L-743872-d4) is a deuterium labeled Caspofungin

ChemicalCAS1131958-73-0MW1097.34FormulaC52H84D4N10O15
CAS number
1131958-73-0
Molecular weight
1097.34
Formula
C52H84D4N10O15
InChIKey
JYIKNQVWKBUSNH-XXPLCQOFSA-N
Catalogue number
GC71508
Brand
GLPBIO
Computed properties PubChem CID 131667692 · XLogP 0.3 · TPSA 412 Ų · H-bond donors 16
XLogP
0.3
TPSA
412 Ų
H-bond donors
16
H-bond acceptors
18
Rotatable bonds
23
Heavy atoms
77

SMILES [2H]C([2H])(C([2H])([2H])N[C@@H]1[C@@H](C[C@@H](C(=O)N[C@H](C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CC[C@@H]([C@H]3C(=O)N1)O)[C@@H](CCN)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)O)[C@@H](C)O)NC(=O)CCCCCCCCC(C)CC(C)CC)O)N

Computed descriptors from PubChem (CID 131667692), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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