Chemical identity

17-Iodoandrosta-5,16-dien-3beta-ol 3-acetate

CAS 114611-53-9 · C21H29IO2

01Identity

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

Lazychem IDLC-04491
PubChem CID11994748
Name17-Iodoandrosta-5,16-dien-3beta-ol 3-acetate
CAS RN114611-53-9
Molecular formulaC21H29IO2
Molecular weight440.37 g/mol
IUPAC name(3S,8R,9S,10R,13S,14S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate
InChIKeyOFYWDQNTPMUZEH-ZKHIMWLXSA-N

02Structure identifiers

2D structurePubChem CID 11994748
Two-dimensional chemical structure of 17-Iodoandrosta-5,16-dien-3beta-ol 3-acetate, CAS 114611-53-9
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 6 defined stereocentres, contains at least one halogen atom. These statements are calculated from the published structure string.

Defined stereocentres6
Unassigned stereocentres0
Ring count4
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC=C4I)C)C
InChINot listed
Formula from structureC21H29IO2
Molecular weight from structure440.37 g/mol

03Stereochemistry

The published structure contains 6 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres6Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 64Before 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 114611-53-9 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 114611-53-9 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

Abiraterone

View API and impurity family

Other names

  • Abiraterone Impurity 28
  • 17-Iodoandrosta-5,16-dien-3beta-ol 3-acetate
  • [(3S,8R,9S,10R,13S,14S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
  • (3beta)-17-Iodoandrosta-5,16-dien-3-yl acetate
  • (3S,8R,9S,10R,13S,14S)-17-Iodo-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate
  • 114611-53-9
  • 17-Iodoandrosta-5,16-dien-3?-ol
  • (3beta)-17-Iodoandrosta-5,16-dien-3-ol Acetate
  • SCHEMBL10273608
  • DTXSID10475467
  • AKOS016004091
  • AC-25766

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