Chemical identity

Bromocriptine EP Impurity F / (2′S)-2-bromo-α-ergocryptine

CAS 82773-21-5 · C32H40BrN5O5

01Identity

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

Lazychem IDLC-08821
PubChem CID13187195
NameBromocriptine EP Impurity F / (2′S)-2-bromo-α-ergocryptine
CAS RN82773-21-5
Molecular formulaC32H40BrN5O5
Molecular weight654.61 g/mol
IUPAC name(6aR,9R)-5-Bromo-N-[(2S,5S,10aS,10bS)-10b-hydroxy-2-(1-methylethyl)-5-(2- methylpropyl)-3,6-dioxooctahydro-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-7- methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
InChIKeyOZVBMTJYIDMWIL-VUENNTJUSA-N

02Structure identifiers

2D structurePubChem CID 13187195
2D structure: Bromocriptine EP Impurity F / (2′S)-2-bromo-α-ergocryptine, CAS 82773-21-5
Structure of Bromocriptine EP Impurity F / (2′S)-2-bromo-α-ergocryptine (CAS 82773-21-5). LazyChem record. Source identity: PubChem CID 13187195. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC32H40BrN5O5
InChIKeyOZVBMTJYIDMWIL-VUENNTJUSA-N
Ring count7
Defined stereocentres6
Unassigned stereocentres0
SMILESCC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O
InChIInChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31+,32+/m1/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

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.

04Possible N-nitroso structures

A record-level structural review indicates a possible N-nitroso candidate. This is not a confirmed impurity, formation prediction or analytical finding.

Possible structure candidateUnconfirmed identity
Possible N-nitroso structural candidate related to Bromocriptine EP Impurity F / (2′S)-2-bromo-α-ergocryptine, CAS 82773-21-5
No CAS number, formation claim or analytical confirmation is assigned.

A structural result alone does not establish that a nitrosamine forms. A process-specific and analytical assessment is required.

05India 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 82773-21-5 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 82773-21-5 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

06Names and relationships

Associated parent compound

Bromocriptine

View API and impurity family

Other names

  • Bromocriptine EP Impurity F
  • (2'S)-2-Bromo-α-ergocriptine

Related records from the same parent family

07Documented 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.

08Sources