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Chemical structure of Aspartocin D

GC18978

Aspartocin D

Also known as (3S)-4-[[(3S,4R,7S,13S,16R,22S,28S,34R)-16-[(1R)-1-aminoethyl]-31-[(1S)-1-carboxyethyl]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-3-yl]amino]-3-[[(Z)-9-methyldec-3-enoyl]amino]-4-oxobutanoic acid

Aspartocin D is a lipopeptide antibiotic originally isolated from S

ChemicalCAS1562369-96-3MW1262.4FormulaC56H87N13O20
CAS number
1562369-96-3
Molecular weight
1262.4
Formula
C56H87N13O20
Solubility
Soluble in DMSO
InChIKey
RWKODFJGLUVNKT-IJVAMUGQSA-N
Catalogue number
GC18978
Brand
GLPBIO
Computed properties PubChem CID 137700102 · XLogP -4 · TPSA 507 Ų · H-bond donors 15
XLogP
-4
TPSA
507 Ų
H-bond donors
15
H-bond acceptors
21
Rotatable bonds
20
Heavy atoms
89

SMILES C[C@@H]1[C@@H](C(=O)N2CCCC[C@@H]2C(=O)NC(C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N1)C(C)C)[C@@H](C)N)CC(=O)O)CC(=O)O)[C@H](C)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C/C=C\CCCCC(C)C

Computed descriptors from PubChem (CID 137700102), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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