Chemical identity

Allylestrenol Impurity A

CAS 3646-28-4 · C18H26O

01Identity

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

Lazychem IDLC-05493
PubChem CID107437
NameAllylestrenol Impurity A
CAS RN3646-28-4
Molecular formulaC18H26O
Molecular weight258.41
IUPAC name(8R,9S,10R,13S,14S)-13-methyl-2,3,7,8,9,10,11,12,13,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17(6H)-one
InChIKeyOLYAEHZZXXLNQQ-QXUSFIETSA-N

02Structure identifiers

2D structurePubChem CID 107437
Two-dimensional chemical structure of Allylestrenol Impurity A, CAS 3646-28-4
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 5 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres5
Unassigned stereocentres0
Ring count4
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESC[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CCCC[C@H]34
InChINot listed
Formula from structureC18H26O
Molecular weight from structure258.41

03Stereochemistry

The published structure contains 5 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres5Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 32Before symmetry reduction

Published same-connectivity configurations

1 record

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.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

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 3646-28-4 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 3646-28-4 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

Allylestrenol

View API and impurity family

Other names

  • Estr-4-en-17-one
  • Oestr-4-en-17-one
  • EINECS 222-878-6
  • DTXSID80957785
  • RefChem:591230
  • DTXCID301385713
  • 222-878-6
  • 3646-28-4
  • Allylestrenol Impurity A
  • 3846-28-4
  • (8R,9S,10R,13S,14S)-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
  • Estrenone

Related records from the same parent family

No related records are linked by parent name.

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