cholesterol sulphate   Click here for help

GtoPdb Ligand ID: 2738

Synonyms: cholesteryl sulfate
PDB Ligand
Compound class: Metabolite
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 71.98
Molecular weight 466.31
XLogP 9.22
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OS(=O)(=O)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)OS(=O)(=O)O)C)C
InChI InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChI Key BHYOQNUELFTYRT-DPAQBDIFSA-N
Classification Click here for help
Compound class Metabolite
IUPAC Name Click here for help
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Synonyms Click here for help
cholesteryl sulfate
Database Links Click here for help
CAS Registry No. 1256-86-6
ChEBI CHEBI:41321
ChEMBL Ligand CHEMBL1231592
GtoPdb PubChem SID 135651458
LIPID MAPS LMST05020016
PubChem CID 65076
RCSB PDB Ligand C3S
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SynPHARM 6399 (in complex with RAR-related orphan receptor-α)
UniChem Compound Search for chemical match using the InChIKey BHYOQNUELFTYRT-DPAQBDIFSA-N
UniChem Connectivity Search for chemical match using the InChIKey BHYOQNUELFTYRT-DPAQBDIFSA-N