20S-hydroxycholesterol

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Ligands
20S-hydroxycholesterol

GtoPdb Ligand ID: 3434

Abbreviated name: 20S-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	8.86
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)C(O)CC(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)C(O)C[C@@H](C2)O)C)C
InChI	InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(28)16-25(29)27(19,5)24(21)13-14-26(22,23)4/h9,17-18,20-25,28-29H,6-8,10-16H2,1-5H3/t18-,20+,21-,22+,23-,24-,25?,26+,27-/m0/s1
InChI Key	UXFVRWPSABSGRQ-GFHPJIRMSA-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/)