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
2D structure: 17-Iodoandrosta-5,16-dien-3beta-ol 3-acetate, CAS 114611-53-9
Structure of 17-Iodoandrosta-5,16-dien-3beta-ol 3-acetate (CAS 114611-53-9). LazyChem record. Source identity: PubChem CID 11994748. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC21H29IO2
InChIKeyOFYWDQNTPMUZEH-ZKHIMWLXSA-N
Ring count4
Defined stereocentres6
Unassigned stereocentres0
SMILESCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC=C4I)C)C
InChIInChI=1S/C21H29IO2/c1-13(23)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(22)21(17,3)11-9-18(16)20/h4,7,15-18H,5-6,8-12H2,1-3H3/t15-,16-,17-,18-,20-,21-/m0/s1

03Stereochemistry

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

Defined stereocentres62D structure
Unassigned stereocentres02D structure
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 / RCSNOT FOUND IN REVIEWED ENTRIESCAS 114611-53-9 was not found in the reviewed exact-identity entries. Generic, class, analogue, salt and isomer provisions were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 114611-53-9 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

Abiraterone

View API and impurity family

Other names

  • Abiraterone Impurity 28
  • [(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
  • 17-Iodoandrosta-5,16-dien-3?-ol
  • (3beta)-17-Iodoandrosta-5,16-dien-3-ol Acetate
  • 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