5β-cholestane-3α,7α,12α-triol   

GtoPdb Ligand ID: 2803

2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 60.69
Molecular weight 420.36
XLogP 7.61
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CC(CCCC(C1CCC2C1(C)C(O)CC1C2C(O)CC2C1(C)CCC(C2)O)C)C
Isomeric SMILES CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C)C
InChI InChI=1S/C27H48O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-25,28-30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChI Key RIVQQZVHIVNQFH-XJZYBRFWSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
Database Links
CAS Registry No. 547-96-6 (source: KEGG compound)
ChEBI CHEBI:16496
GtoPdb PubChem SID 135651411
PubChem CID 160520
Search Google for chemical match using the InChIKey RIVQQZVHIVNQFH-XJZYBRFWSA-N
Search Google for chemicals with the same backbone RIVQQZVHIVNQFH
Search UniChem for chemical match using the InChIKey RIVQQZVHIVNQFH-XJZYBRFWSA-N
Search UniChem for chemicals with the same backbone RIVQQZVHIVNQFH