Allopregnanolone

Synonyms: Allopregnanolone, "Brexanolone", "Allotetrahydroprogesterone", "3alpha-hydroxy-5alpha-pregnan-20-one", "3alpha,5alpha-THP", "Zulresso", "5alpha-Pregnan-3alpha-ol-20-one", "Allopregnan-3alpha-ol-20-one", "3-alpha,5-alpha-Pregnanolone", "3alpha-OH DHP", "3alpha-Hydroxy-5alpha-dihydroprogesterone", "3a-Hydroxy-5a-pregnan-20-one", "SGE-102", "3a,5a-THP", "(3alpha)-Allopregnanolone", "3-alpha,5-alpha-Tetrahydroprogesterone", "3-alpha-Hydroxy-5-alpha-pregnan-20-one"

Source: Allopregnanolone is a neuroactive metabolite of progesterone.

Identifiers:

IUPAC Name: 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CAS Number: 516-54-1
PubChem ID: 92786
InChiKey: AURFZBICLPNKBZ-SYBPFIFISA-N
Canonical SMILES: CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C

Structural Properties:

Molecular Formula: C₂₁H₃₄O₂
Molecular Weight: 318,500

Pharmacophore Features:

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

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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

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