Chemical identity

Abiraterone Acetate N-Oxide

CAS 2517964-85-9 · C26H33NO3

01Identity

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

Lazychem IDLC-04448
PubChem CID129012014
NameAbiraterone Acetate N-Oxide
CAS RN2517964-85-9
Molecular formulaC26H33NO3
Molecular weight407.55 g/mol
IUPAC name3-((3S,8R,9S,10R,13S,14S)-3-acetoxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pyridine 1-oxide
InChIKeyRHLDSCIZFATDAW-UBUQANBQSA-N

02Structure identifiers

2D structurePubChem CID 129012014
2D structure: Abiraterone Acetate N-Oxide, CAS 2517964-85-9
Structure of Abiraterone Acetate N-Oxide (CAS 2517964-85-9). LazyChem record. Source identity: PubChem CID 129012014. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC26H33NO3
InChIKeyRHLDSCIZFATDAW-UBUQANBQSA-N
Ring count5
Defined stereocentres6
Unassigned stereocentres0
SMILESCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC=C4C5=C[N+](=CC=C5)[O-])C)C
InChIInChI=1S/C26H33NO3/c1-17(28)30-20-10-12-25(2)19(15-20)6-7-21-23-9-8-22(18-5-4-14-27(29)16-18)26(23,3)13-11-24(21)25/h4-6,8,14,16,20-21,23-24H,7,9-13,15H2,1-3H3/t20-,21-,23-,24-,25-,26+/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 2517964-85-9 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 2517964-85-9 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

  • 17-(Pyridin-3-yl)androsta-5,16-dien-3β-yl Acetate N-oxide

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