Chemical identity

Allopregnanolone

CAS 516-54-1 · C21H34O2

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-05453
PubChem CID92786
NameAllopregnanolone
CAS RN516-54-1
Molecular formulaC21H34O2
Molecular weight318.50 g/mol
IUPAC name1-((3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethan-1-one
InChIKeyAURFZBICLPNKBZ-SYBPFIFISA-N

02Structure identifiers

2D structurePubChem CID 92786
Two-dimensional chemical structure of Allopregnanolone, CAS 516-54-1
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 4 rings, includes aliphatic carbon, has 8 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres8
Unassigned stereocentres0
Ring count4
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C
InChINot listed
Formula from structureC21H34O2
Molecular weight from structure318.50 g/mol

03Stereochemistry

The published structure contains 8 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres8Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 256Before symmetry reduction

Published same-connectivity configurations

2 records

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNO EXACT MATCH FOUNDCAS 516-54-1 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 516-54-1 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

05Names and relationships

Associated parent compound

Progesterone

View API and impurity family

Other names

  • Allopregnanolone
  • 516-54-1
  • Brexanolone
  • Allotetrahydroprogesterone
  • 3alpha-hydroxy-5alpha-pregnan-20-one
  • 3alpha,5alpha-THP
  • brexanolona
  • 3alpha-OH DHP
  • brexanolonum
  • 3alpha-Hydroxy-5alpha-dihydroprogesterone
  • S39XZ5QV8Y
  • (3alpha,5alpha)-3-hydroxypregnan-20-one

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources