Chemical identity

Bromocriptine EP Impurity B / Alpha-Ergocryptine

CAS 511-09-1 · C32H41N5O5

01Identity

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

Lazychem IDLC-08817
PubChem CID134551
NameBromocriptine EP Impurity B / Alpha-Ergocryptine
CAS RN511-09-1
Molecular formulaC32H41N5O5
Molecular weight575.71 g/mol
IUPAC name(6aR,9R)-N-[(2R,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
InChIKeyYDOTUXAWKBPQJW-NSLWYYNWSA-N

02Structure identifiers

2D structurePubChem CID 134551
2D structure: Bromocriptine EP Impurity B / Alpha-Ergocryptine, CAS 511-09-1
Structure of Bromocriptine EP Impurity B / Alpha-Ergocryptine (CAS 511-09-1). LazyChem record. Source identity: PubChem CID 134551. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC32H41N5O5
InChIKeyYDOTUXAWKBPQJW-NSLWYYNWSA-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=CNC7=CC=CC(=C67)C5=C4)C)O
InChIInChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24-,25+,26+,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 B / Alpha-Ergocryptine, CAS 511-09-1
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 511-09-1 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 511-09-1 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 B
  • Alpha-Ergocryptine
  • (5'α)-12'-Hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)ergotaman-3',6',18-trione
  • Ergocryptine
  • Ergokryptine
  • CHEBI:10276
  • 12'-hydroxy-5'alpha-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)ergotaman

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