Pregnenolone

Synonyms: pregnenolone, "3beta-Hydroxypregn-5-en-20-one", "Regnosone", "Prenolon", "Pregnetan", "Skinostelon", "Pregnolon", "Pregneton", "Arthenolone", "Enelone", "Natolone", "Bina-Skin", "5-Pregnen-3beta-ol-20-one", "delta5-Pregnenolone", "5-Pregnen-3-beta-ol-20-one", "5-Pregnenolone", "3-beta-Hydroxypregn-5-en-20-one"

Source: Pregnenolone is a naturally occurring neurosteroid that is synthesized from cholesterol in the adrenal gland and central nervous system.

Identifiers:

IUPAC Name: 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CAS Number: 145-13-1
PubChem ID: 8955
InChiKey: ORNBQBCIOKFOEO-QGVNFLHTSA-N
Canonical SMILES: CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

Structural Properties:

Molecular Formula: C₂₁H₃₂O₂
Molecular Weight: 316,500

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 2
Number of atoms different from hydrogen: 23

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2D structure (.sdf)
3D structure (.sdf)
3D structure (.mol2)
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Evidence Supporting This Chemical as an Emerging Contaminant

Syakti, A. D., Ahmed, M. M., Hidayati, N. V., Hilmi, E., Sulystyo, I., Piram, A., & Doumenq, P. (2013). Screening of emerging pollutants in the mangrove of Segara Anakan Nature Reserve, Indonesia. IERI Procedia, 5, 216-222.

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2D-structure

3D-structure