Phytosterols
(3S,8S,9S,10R,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Molecular Identity
Phytosterols
(3S,8S,9S,10R,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID: 12303662
2D Structure
Properties
C29H50O
Molecular Formula
414.70
Molecular Weight
g/mol
414.3862
Exact Mass
Da
9.3
XLogP
Above Lipinski threshold
20.2
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
1
H-Bond Acceptors
634
Complexity
SMILES
Canonical SMILES
SMILES: CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)CIsomeric SMILES
SMILES: CC[C@H](CC[C@@H](C)[C@H]1CCC2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)CSynonyms(20)
PhytosteroidPlant SteroidsPlant SteroidPlant SterolsSteroid, PlantSterols, PlantSterol, PlantCardioAid MSterols, phytosterolsRefChem:389218CHEBI:26124DTXSID901031481EC 619-079-3619-079-3(3S,8S,9S,10R,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Data from PubChem (NCBI)
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