Summary

IMPPAT Phytochemical identifier: IMPHY006124

Phytochemical name: (8S,9S,10R,13R,14S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

Synonymous chemical names:
beta-sitostenone

External chemical identifiers:
CID:5490292

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Chemical structure information

SMILES:
CC[C@@H](C(C)C)CC[C@H](C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(=O)C2)C

InChI:
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,24-27H,7-9,11-18H2,1-6H3/t20-,21-,24+,25?,26+,27+,28+,29-/m1/s1

InChIKey:
KYOFIJXMVNQYFC-VCVIHXEESA-N

DeepSMILES:
CC[C@@H]CC)C))CC[C@H]CCC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CCC=O)C6)))))))))))))))))C

Functional groups:
CC(C)=O, CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(=CCC3C4CCCC4CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C4CCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C4CCCC4CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Stigmastanes and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Stigmastane steroids

NP-Likeness score: 2.593

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Chemical structure download