desmosterol   Click here for help

GtoPdb Ligand ID: 2748

PDB Ligand
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 20.23
Molecular weight 384.34
XLogP 9.66
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCC=C(C)C)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](CCC=C(C)C)C)C)C1)C
InChI InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChI Key AVSXSVCZWQODGV-DPAQBDIFSA-N
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Compound class Metabolite or derivative
IUPAC Name Click here for help
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Database Links Click here for help
CAS Registry No. 313-04-2 (source: Scifinder)
ChEBI CHEBI:17737
ChEMBL Ligand CHEMBL455876
GtoPdb PubChem SID 135651470
PubChem CID 439577
RCSB PDB Ligand MHQ
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Wikipedia Desmosterol