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Chemical structure of 3-O-Caffeoyloleanolic acid

GC76306

3-O-Caffeoyloleanolic acid

Also known as (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

3-O-Caffeoyloleanolic acid (compound 4) is a triterpene

ChemicalCAS97534-10-6MW618.84FormulaC39H54O6
CAS number
97534-10-6
Molecular weight
618.84
Formula
C39H54O6
Solubility
DMSO: 1·7 mg/mL (2·75 mM; Need ultrasonic and warming)
InChIKey
OJEUMHQEAMVIBI-SBXAJAQGSA-N
Catalogue number
GC76306
Brand
GLPBIO
Computed properties PubChem CID 24873431 · XLogP 9.4 · TPSA 104 Ų · H-bond donors 3
XLogP
9.4
TPSA
104 Ų
H-bond donors
3
H-bond acceptors
6
Rotatable bonds
5
Heavy atoms
45

SMILES C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)O

Computed descriptors from PubChem (CID 24873431), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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