7-hydroxycholesterol

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Ligands
7-hydroxycholesterol

GtoPdb Ligand ID: 3432

Abbreviated name: 7-OHC

Compound class: Metabolite

2D Structure

Physico-chemical Properties

Hydrogen bond acceptors	2
Hydrogen bond donors	2
Rotatable bonds	5
Topological polar surface area	40.46
Molecular weight	402.35
XLogP	8.7
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)CCC1C2C(O)C=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]2C(O)C=C2[C@]1(C)CC[C@@H](C2)O)C)C
InChI	InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24?,25+,26+,27-/m1/s1
InChI Key	OYXZMSRRJOYLLO-UOQFGJKXSA-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/)