Chemical identity

Fulvestrant for system suitability CRS (Y0001413)

CAS 129453-61-8 · C₃₂H₄₇F₅O₃S

01Identity

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

Lazychem IDLC-15928
PubChem CID57300161
NameFulvestrant for system suitability CRS (Y0001413)
CAS RN129453-61-8
Molecular formulaC₃₂H₄₇F₅O₃S
Molecular weight606.77 g/mol
IUPAC name(7α,17β)-7-[9-[4,4,5,5,5-Pentafluoropentyl)sulfinyl]nonyl]estra-1,3,5(10)-triene-3,17-diol
InChIKeyVWUXBMIQPBEWFH-CIAKRVSBSA-N

02Structure identifiers

2D structurePubChem CID 57300161
2D structure: Fulvestrant for system suitability CRS (Y0001413), CAS 129453-61-8
Structure of Fulvestrant for system suitability CRS (Y0001413) (CAS 129453-61-8). LazyChem record. Source identity: PubChem CID 57300161. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC₃₂H₄₇F₅O₃S
InChIKeyVWUXBMIQPBEWFH-CIAKRVSBSA-N
Ring count4
Defined stereocentres7
Unassigned stereocentres0
SMILESC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCC[S@@](=O)CCCC(C(F)(F)F)(F)F
InChIInChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41-/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

3 records

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.

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 129453-61-8 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 129453-61-8 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

  • Fulvestrant CRS (Y0001399)

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