Summary

IMPPAT Phytochemical identifier: IMPHY015554

Phytochemical name: 5alpha-Cholestan-3beta-ol, 2-methylene-

Synonymous chemical names:
cholestan-3-ol, 2-methylene-, (3.beta., 5.alpha)

External chemical identifiers:
CID:22213932

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Chemical structure information

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

InChI:
InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)23-12-13-24-22-11-10-21-16-26(29)20(4)17-28(21,6)25(22)14-15-27(23,24)5/h18-19,21-26,29H,4,7-17H2,1-3,5-6H3/t19-,21+,22+,23-,24+,25+,26-,27-,28+/m1/s1

InChIKey:
ABRWCGWMRMPLID-HMUOIZGVSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCC3C4CCCC4CCC3C2C1

Scaffold Graph/Node level:
CC1CCC2CCC3C4CCCC4CCC3C2C1

Scaffold Graph level:
CC1CCC2CCC3C4CCCC4CCC3C2C1

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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: Cholestane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cholestane steroids

NP-Likeness score: 2.361

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Chemical structure download