pregnenolone-16α-carbonitrile   Click here for help

GtoPdb Ligand ID: 2762

Synonyms: 16α-carbonitrile, pregnenolone
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 61.09
Molecular weight 341.24
XLogP 3.79
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#CC1CC2C(C1C(=O)C)(C)CCC1C2CC=C2C1(C)CCC(C2)O
Isomeric SMILES N#C[C@@H]1C[C@@H]2[C@]([C@H]1C(=O)C)(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O
InChI InChI=1S/C22H31NO2/c1-13(24)20-14(12-23)10-19-17-5-4-15-11-16(25)6-8-21(15,2)18(17)7-9-22(19,20)3/h4,14,16-20,25H,5-11H2,1-3H3/t14-,16-,17+,18-,19-,20-,21-,22-/m0/s1
InChI Key VSBHRRMYCDQLJF-ZDNYCOCVSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3S,8S,9S,10R,13S,14S,16R,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-16-carbonitrile
Synonyms Click here for help
16α-carbonitrile, pregnenolone
Database Links Click here for help
ChEBI CHEBI:355​91
ChEMBL Ligand CHEMBL1400945
GtoPdb PubChem SID 135650852
PubChem CID 15032
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Wikipedia Pregnenolone carbonitrile