17α-hydroxypregnenolone   Click here for help

GtoPdb Ligand ID: 5103

Synonyms: 17α hydroxypregnenolone | 17-hydroxypregnenolone | 17-OH-pregnenolone
PDB Ligand
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 1
Topological polar surface area 57.53
Molecular weight 332.24
XLogP 3.04
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OC1CCC2(C(=CCC3C2CCC2(C3CCC2(O)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@]2(O)C(=O)C)C)C1)C
InChI InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1
InChI Key JERGUCIJOXJXHF-TVWVXWENSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
1-[(1S,2R,5S,10R,11S,14R,15S)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethan-1-one
Synonyms Click here for help
17α hydroxypregnenolone | 17-hydroxypregnenolone | 17-OH-pregnenolone
Database Links Click here for help
CAS Registry No. 387-79-1
ChEBI CHEBI:28750
ChEMBL Ligand CHEMBL408706
GtoPdb PubChem SID 178101796
PubChem CID 91451
RCSB PDB Ligand LZZ
Search Google for chemical match using the InChIKey JERGUCIJOXJXHF-TVWVXWENSA-N
Search Google for chemicals with the same backbone JERGUCIJOXJXHF
Search UniChem for chemical match using the InChIKey JERGUCIJOXJXHF-TVWVXWENSA-N
Search UniChem for chemicals with the same backbone JERGUCIJOXJXHF
Wikipedia 17-alpha-hydroxypregnenolone