ChemSpider 2D Image | Ergocornine | C31H39N5O5


  • Molecular FormulaC31H39N5O5
  • Average mass561.672 Da
  • Monoisotopic mass561.295105 Da
  • ChemSpider ID66155
  • 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)-12'-Hydroxy-2',5'-diisopropyl-3',6',18-trioxoergotaman [ACD/IUPAC Name]
(5'α)-12'-Hydroxy-2',5'-diisopropyl-3',6',18-trioxoergotaman [German] [ACD/IUPAC Name]
(5'α)-12'-Hydroxy-2',5'-diisopropyl-3',6',18-trioxoergotaman [French] [ACD/IUPAC Name]
(8β)-N-[(2R,5S,10aS,10bS)-10b-Hydroxy-2,5-diisopropyl-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)-10b-Hydroxy-2,5-diisopropyl-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]
209-272-7 [EINECS]

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

BRN 0078784 [DBID]
C09162 [DBID]
MLS000069342 [DBID]
NSC 407316 [DBID]
Prestwick_1063 [DBID]
Prestwick0_000727 [DBID]
Prestwick1_000727 [DBID]
SMR000058938 [DBID]
SPBio_002593 [DBID]
  • Miscellaneous
    • Chemical Class:

      Ergotaman bearing a hydroxy group at the 12' position, isopropyl groups at the 2' and 5'<stereo>alpha</stereo> positions, and oxo groups at positions 3', 6', and 18. It is a natural ergot alkaloid. ChEBI CHEBI:4820

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

Density: 1.4±0.1 g/cm3
Boiling Point: 858.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.7±3.0 kJ/mol
Flash Point: 472.9±34.3 °C
Index of Refraction: 1.689
Molar Refractivity: 153.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.50
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 28.44
ACD/KOC (pH 7.4): 333.50
Polar Surface Area: 118 Å2
Polarizability: 60.7±0.5 10-24cm3
Surface Tension: 71.8±5.0 dyne/cm
Molar Volume: 400.7±5.0 cm3

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