24(S)-hydroxycholesterol   Click here for help

GtoPdb Ligand ID: 2750

Synonyms: 24s-OHC | 24S-Hydroxycholesterol | cerebrosterol | cholest-5-ene-3,24-diol
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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 OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCC(C(C)C)O)C)C)C1)C
Isomeric SMILES O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@@H](C(C)C)O)C)C)C1)C
InChI InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(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-/m1/s1
InChI Key IOWMKBFJCNLRTC-XWXSNNQWSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-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
24s-OHC | 24S-Hydroxycholesterol | cerebrosterol | cholest-5-ene-3,24-diol
Database Links Click here for help
BindingDB Ligand 20180
CAS Registry No. 474-73-7
ChEBI CHEBI:34310
ChEMBL Ligand CHEMBL171804
GtoPdb PubChem SID 135651391
PubChem CID 121948
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