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Molecule record

(6aR,9R)-5-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

C32H40BrN5O5

654.61 g/mol

Loading structure

Molecular properties

Formula
C32H40BrN5O5
Molar mass
654.61 g·mol−1
Exact mass
653.2213 Da
15
PubChem CID
31101

Functional groups

Alcohol
Alkane / alkyl carbon
Alkene
Amide
Aromatic ring
Aryl halide
Ether
Secondary amine
Tertiary amine

Physical properties

No source-backed physical properties are curated for this molecule yet.

Common names and synonyms

  • (+)-Bromocriptine
  • (5'alpha)-2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-3',6',18-trioxoergotaman
  • (5'alpha)-2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)ergotaman-3',6',18-trione
  • 2-Bromo-alpha-ergocryptine
  • 2-Bromo-alpha-ergokryptin
  • 2-Bromo-alpha-ergokryptine
  • 2-Bromoergocryptine
  • 25614-03-3
Show all 24 synonyms
  • 3A64E3G5ZO
  • Bromergocryptine
  • Bromocriptin
  • Bromocriptina
  • Bromocriptinum
  • Bromocryptin
  • Bromoergocriptine
  • Bromoergocryptine
  • CHEBI:3181
  • DTXCID602687
  • DTXSID1022687
  • Ergocryptine, 2-bromo-
  • Ergoset
  • Ergotaman-3',6',18-trione, 2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-, (5'alpha)-
  • SANDOZ 15-754
  • bromocriptine

Structure identifiers

Canonical SMILES
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
Isomeric SMILES
CC(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
InChI
InChI=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
InChIKey
OZVBMTJYIDMWIL-AYFBDAFISA-N
PubChem CID
31101

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library
No redistributable or simulated spectroscopy record is attached yet.

Simulated NMR

On-demand educational prediction for (6aR,9R)-5-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for (6aR,9R)-5-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide; not experimental data.

Sources

Molecule identity

Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)
Open source record