22R-hydroxycholesterol   Click here for help

GtoPdb Ligand ID: 2742

Synonyms: 22β-hydroxycholesterol | 22R-OHC
PDB Ligand
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 40.46
Molecular weight 402.35
XLogP 8.22
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CC(CCC(C(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)O)C)O)C
Isomeric SMILES CC(CC[C@H]([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)O)C
InChI InChI=1S/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25+,26-,27+/m0/s1
InChI Key RZPAXNJLEKLXNO-GFKLAVDKSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Synonyms Click here for help
22β-hydroxycholesterol | 22R-OHC
Database Links Click here for help
BindingDB Ligand 20177
CAS Registry No. 22348-64-7
ChEMBL Ligand CHEMBL422904
GtoPdb PubChem SID 135651388
PubChem CID 167685
RCSB PDB Ligand HC9
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