Brexanolone

Name: Brexanolone — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₁H₃₄O₂ — CID 164512665

💊View drug profile → brexanolone

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC1-[(3R,5S,8R,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

SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C

InChIInChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19?,20-,21+/m0/s1

InChIKeyAURFZBICLPNKBZ-ZMFJCIRDSA-N

MW318.50 g/mol

LogP4.60

Rot. Bonds1

About Brexanolone

Brexanolone (PubChem CID 164512665) has the molecular formula C₂₁H₃₄O₂ and a molecular weight of 318.50 g/mol. Its IUPAC name is 1-[(3R,5S,8R,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.

Molecular Properties

Compound Name	Brexanolone
PubChem CID	164512665
Molecular Formula	C₂₁H₃₄O₂
Molecular Weight	318.50 g/mol
Exact Mass	318.26
IUPAC Name	1-[(3R,5S,8R,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
SMILES	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
InChI	InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19?,20-,21+/m0/s1
InChIKey	AURFZBICLPNKBZ-ZMFJCIRDSA-N
XLogP	4.60
TPSA	37.30 Å²
H-Bond Donors	1
H-Bond Acceptors	2
Rotatable Bonds	1
Heavy Atoms	23
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	318.50
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Related Compounds

Frequently Asked Questions

What is the IUPAC name of Brexanolone?

The IUPAC name of Brexanolone (CID 164512665) is 1-[(3R,5S,8R,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.

What is the SMILES notation for Brexanolone?

The canonical SMILES for Brexanolone is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C.

What is the InChIKey of Brexanolone?

The InChIKey is AURFZBICLPNKBZ-ZMFJCIRDSA-N. The full InChI is InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19?,20-,21+/m0/s1.

What are the key properties of Brexanolone?

Brexanolone has a molecular weight of 318.50 g/mol, XLogP of 4.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Brexanolone is sourced from PubChem (CID 164512665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules: S · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 164512665 — identifiers, structure, computed properties (public domain)
DrugCentral drug card 5324 — approved-drug record (CC BY-SA 4.0)

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