Summary

IMPPAT Phytochemical identifier: IMPHY013608

Phytochemical name: (24r)-4alpha,14alpha,24-Trimethyl-5alpha-cholesta-8,25(27)-dien-3beta-ol

Synonymous chemical names:
(24r)-4alpha,14alpha,24-trimethyl-5alpha-cholesta-8,25(27)-dien-3beta-ol

External chemical identifiers:
CID:101293621, ZINC:ZINC000255287398

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Chemical structure information

SMILES:
C[C@@H](C(=C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C

InChI:
InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h20-24,27,31H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24+,27+,28+,29-,30+/m1/s1

InChIKey:
ZNGUCFLTOCTQKJ-XIEKADKWSA-N

DeepSMILES:
C[C@@H]C=C)C))CC[C@H][C@H]CC[C@@][C@]5C)CCC=C6CC[C@@H][C@]6C)CC[C@@H][C@H]6C))O)))))))))))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C3=C(CCC2C1)C1CCCC1CC3

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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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: Ergostane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cholestane steroids

NP-Likeness score: 3.329

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Chemical structure download