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Chemical structure of Secaubryenol

GC63183

Secaubryenol

Also known as 3-[(1S,4R,5R,8S,9R,12R,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid

Secaubryenol is a class of 3,4-secocycloartane triterpenes isolated from Coussarea macrophylla

ChemicalCAS925932-08-7MW456.7FormulaC30H48O3
CAS number
925932-08-7
Molecular weight
456.7
Formula
C30H48O3
InChIKey
JFCYFLMAPFEZKC-XDPIHHSESA-N
Catalogue number
GC63183
Brand
GLPBIO
Computed properties PubChem CID 44566394 · XLogP 8.6 · TPSA 57.5 Ų · H-bond donors 2
XLogP
8.6
TPSA
57.5 Ų
H-bond donors
2
H-bond acceptors
3
Rotatable bonds
9
Heavy atoms
33

SMILES C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@@H]2CC[C@H]([C@]3(C4)CCC(=O)O)C(=C)CO)C)C

Computed descriptors from PubChem (CID 44566394), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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