cholesten   Click here for help

GtoPdb Ligand ID: 2802

Synonyms: alpha-cholestane | cholestan | cholestane
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 0
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 0
Molecular weight 372.38
XLogP 13.87
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CC(CCCC(C1CCC2C1(C)CCC1C2CCC2C1(C)CCCC2)C)C
Isomeric SMILES CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CCCC2)C)C
InChI InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21?,22+,23-,24+,25+,26+,27-/m1/s1
InChI Key XIIAYQZJNBULGD-LDHZKLTISA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
Synonyms Click here for help
alpha-cholestane | cholestan | cholestane
Database Links Click here for help
CAS Registry No. 14982-53-7 (source: Scifinder)
ChEBI CHEBI:35516
GtoPdb PubChem SID 135651456
PubChem CID 6857534
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Wikipedia Cholestane