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Chemical structure of Pregnenolone Carbonitrile

GC17893

Pregnenolone Carbonitrile

Also known as (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

Pregnenolone Carbonitrile is an orally active prototypical and effective rodent-PXR activator

ChemicalCAS1434-54-4MW341.5FormulaC22H31NO2
CAS number
1434-54-4
Molecular weight
341.5
Formula
C22H31NO2
Solubility
≤1mg/ml in ethanol;1mg/ml in methanol;1mg/ml in acetonitrile; 10mg/mL in DMSO
InChIKey
VSBHRRMYCDQLJF-ZDNYCOCVSA-N
Catalogue number
GC17893
Brand
GLPBIO
Computed properties PubChem CID 15032 · XLogP 3.4 · TPSA 61.1 Ų · H-bond donors 1
XLogP
3.4
TPSA
61.1 Ų
H-bond donors
1
H-bond acceptors
3
Rotatable bonds
1
Heavy atoms
25

SMILES CC(=O)[C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C#N

Computed descriptors from PubChem (CID 15032), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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