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Chemical structure of Oleanolic acid derivative 1

GC33865

Oleanolic acid derivative 1

Also known as methyl (3aR,5aR,5bS,7aS,11aS,13aR,13bS)-5a,5b,10,10,13b-pentamethyl-3-propan-2-ylidene-2,3a,4,5,6,7,8,9,11,11a,13,13a-dodecahydro-1H-cyclopenta[a]chrysene-7a-carboxylate

Oleanolic acid derivative 1 is an oleanolic acid derivative, which is a novel triterpenoid-steroid hybrid molecule

ChemicalCAS1724-18-1MW452.71FormulaC31H48O2
CAS number
1724-18-1
Molecular weight
452.71
Formula
C31H48O2
Solubility
Soluble in DMSO
InChIKey
IOPWKRLDGMBGCA-BUESHWSCSA-N
Catalogue number
GC33865
Brand
GLPBIO
Computed properties PubChem CID 10718479 · XLogP 8.5 · TPSA 26.3 Ų · H-bond donors 0
XLogP
8.5
TPSA
26.3 Ų
H-bond donors
0
H-bond acceptors
2
Rotatable bonds
2
Heavy atoms
33

SMILES CC(=C1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)C)C)C

Computed descriptors from PubChem (CID 10718479), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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