ChemSpider 2D Image | Bromocriptine | C32H40BrN5O5


  • Molecular FormulaC32H40BrN5O5
  • Average mass654.594 Da
  • Monoisotopic mass653.221252 Da
  • ChemSpider ID28858
  • defined stereocentres - 6 of 6 defined stereocentres

More details:

Featured data source

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(5'α)-2-Brom-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman [German] [ACD/IUPAC Name]
(5'α)-2-Bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman [ACD/IUPAC Name]
(5'α)-2-Bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman [French] [ACD/IUPAC Name]
(8β)-2-Brom-N-[(2R,5S,10aS,10bS)-10b-hydroxy-5-isobutyl-2-isopropyl-3,6-dioxooctahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-6-methyl-9,10-didehydroergolin-8-carboximidsäure [German] [ACD/IUPAC Name]
(8β)-2-Bromo-N-[(2R,5S,10aS,10bS)-10b-hydroxy-5-isobutyl-2-isopropyl-3,6-dioxooctahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-6-methyl-9,10-didehydroergoline-8-carboximidic acid [ACD/IUPAC Name]
247-128-5 [EINECS]
25614-03-3 [RN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3365 [DBID]
AIDS012395 [DBID]
AIDS-012395 [DBID]
C06856 [DBID]
CB 154 [DBID]
CB-154 [DBID]
D03165 [DBID]
nchembio873-comp18 [DBID]
  • Miscellaneous
    • Toxicity:

      Organic Compound; Amine; Organobromide; Ether; Amide; Bromide Compound; Drug; Antiparkinson Agent; Antidyskinetic; Hormone Antagonist; Dopamine Agonist; Metabolite; Synthetic Compound Toxin, Toxin-Target Database T3D3017
    • Safety:

      G02CB01 Wikidata Q413581
      N04BC01 Wikidata Q413581

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 891.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.7±3.0 kJ/mol
Flash Point: 492.8±34.3 °C
Index of Refraction: 1.697
Molar Refractivity: 165.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 5.15
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 19.26
ACD/KOC (pH 5.5): 135.31
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 235.46
ACD/KOC (pH 7.4): 1654.52
Polar Surface Area: 118 Å2
Polarizability: 65.6±0.5 10-24cm3
Surface Tension: 73.6±5.0 dyne/cm
Molar Volume: 429.4±5.0 cm3

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