ChemSpider 2D Image | Ergotamine | C33H35N5O5

Ergotamine

  • Molecular FormulaC33H35N5O5
  • Average mass581.661 Da
  • Monoisotopic mass581.263794 Da
  • ChemSpider ID7930
  • defined stereocentres - 6 of 6 defined stereocentres


More details:



Featured data source



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

Ergotamine [Wiki]
(5'α)-5'-Benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxoergotaman [ACD/IUPAC Name]
(5'α)-5'-Benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxoergotaman [German] [ACD/IUPAC Name]
(5'α)-5'-Benzyl-12'-hydroxy-2'-méthyl-3',6',18-trioxoergotaman [French] [ACD/IUPAC Name]
(6aR,9R)-N-[(2R,5S,10aS,10bS)-5-Benzyl-10b-hydroxy-2-methyl-3,6-dioxooctahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]chinolin-9-carboxamid
(6aR,9R)-N-[(2R,5S,10aS,10bS)-5-benzyl-10b-hydroxy-2-méthyl-3,6-dioxooctahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-7-méthyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinoléine-9-carboxamide
(6aR,9R)-N-[(2R,5S,10aS,10bS)-5-Benzyl-10b-hydroxy-2-methyl-3,6-dioxooctahydro-8H-[1,3]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
(8β)-N-[(2R,5S,10aS,10bS)-5-Benzyl-10b-hydroxy-2-methyl-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)-N-[(2R,5S,10aS,10bS)-5-Benzyl-10b-hydroxy-2-methyl-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]
113-15-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS012065 [DBID]
AIDS-012065 [DBID]
BRN 0078890 [DBID]
HSDB 4076 [DBID]
NSC 95090 [DBID]
NSC41869 (HEMITARTRATE) [DBID]
NSC95090 (FREE BASE) [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Treat as possibly very toxic. Oxford University Chemical Safety Data (No longer updated) More details

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

Density: 1.5±0.1 g/cm3
Boiling Point: 914.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.3±3.0 kJ/mol
Flash Point: 506.9±34.3 °C
Index of Refraction: 1.744
Molar Refractivity: 159.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 1.25
ACD/KOC (pH 5.5): 13.64
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 36.26
ACD/KOC (pH 7.4): 396.82
Polar Surface Area: 118 Å2
Polarizability: 63.1±0.5 10-24cm3
Surface Tension: 82.1±5.0 dyne/cm
Molar Volume: 393.4±5.0 cm3

Click to predict properties on the Chemicalize site





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