Chemical identity

(7alpha,17beta)-17-(Acetyloxy)-7-(9-bromononyl)estr-4-en-3-one

CAS 875573-63-0 · C29H45BrO3

01Identity

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

Lazychem IDLC-00423
PubChem CID118991657
Name(7alpha,17beta)-17-(Acetyloxy)-7-(9-bromononyl)estr-4-en-3-one
CAS RN875573-63-0
Molecular formulaC29H45BrO3
Molecular weight521.57 g/mol
IUPAC name(7alpha,17beta)-17-(Acetyloxy)-7-(9-bromononyl)estr-4-en-3-one
InChIKeyMQMZNCMIENHRBS-OMQCHTGPSA-N

02Structure identifiers

2D structurePubChem CID 118991657
2D structure: (7alpha,17beta)-17-(Acetyloxy)-7-(9-bromononyl)estr-4-en-3-one, CAS 875573-63-0
Structure of (7alpha,17beta)-17-(Acetyloxy)-7-(9-bromononyl)estr-4-en-3-one (CAS 875573-63-0). LazyChem record. Source identity: PubChem CID 118991657. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC29H45BrO3
InChIKeyMQMZNCMIENHRBS-OMQCHTGPSA-N
Ring count4
Defined stereocentres7
Unassigned stereocentres0
SMILESCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@H]34)CCCCCCCCCBr)C
InChIInChI=1S/C29H45BrO3/c1-20(31)33-27-14-13-26-28-21(10-8-6-4-3-5-7-9-17-30)18-22-19-23(32)11-12-24(22)25(28)15-16-29(26,27)2/h19,21,24-28H,3-18H2,1-2H3/t21-,24+,25-,26+,27+,28-,29+/m1/s1

03Stereochemistry

The published structure contains 7 defined and 0 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres72D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 128Before 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 875573-63-0 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 875573-63-0 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

Fulvestrant

View API and impurity family

Other names

  • (7R,8R,9S,10R,13S,14S,17S)-7-(9-Bromononyl)-13-methyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl acetate
  • Estr-4-en-3-one, 17-(acetyloxy)-7-(9-bromononyl)-, (7a,17b)-
  • Fulvestrant Impurity 65
  • [(7R,8R,9S,10R,13S,14S,17S)-7-(9-bromononyl)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
  • AC-31973
  • F12070
  • Estr-4-en-3-one, 17-(acetyloxy)-7-(9-bromononyl)-, (7,17)- (9CI)
  • (7R,8R,9S,13S,14S,17S)-7-(9-bromononyl)-13-methyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl acetate

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