cholesterol

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Ligands
cholesterol

GtoPdb Ligand ID: 2718

Synonyms: cholest-5-en-3β-ol

Compound class: Metabolite

cholesterol is commercially available from our sponsors

2D Structure

Physico-chemical Properties

Hydrogen bond acceptors	1
Hydrogen bond donors	1
Rotatable bonds	5
Topological polar surface area	20.23
Molecular weight	386.35
XLogP	10.52
No. Lipinski's rules broken	1

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey

Canonical SMILES	CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)O)C)C
Isomeric SMILES	CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)C
InChI	InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChI Key	HVYWMOMLDIMFJA-DPAQBDIFSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)