ChemSpider 2D Image | Ergocornine | C31H39N5O5

Ergocornine

  • Molecular FormulaC31H39N5O5
  • Average mass561.672 Da
  • Monoisotopic mass561.295105 Da
  • ChemSpider ID66155

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(5'a)-12'-Hydroxy-2',5'-bis(1-methylethyl)ergotaman-3',6',18-trione
(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]
(5'α)-12'-hydroxy-3',6',18-trioxo-2',5'-di(propan-2-yl)ergotaman
(6aR,9R)-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]-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
(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]
12'-hydroxy-2',5'-α-bis(1-methyl-ethyl)ergotaman-3',6',18-trione
209-272-7 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

78784 [DBID]
BRN 0078784 [DBID]
C09162 [DBID]
E5625_SIGMA [DBID]
MLS000069342 [DBID]
NSC 407316 [DBID]
Prestwick_1063 [DBID]
Prestwick0_000727 [DBID]
Prestwick1_000727 [DBID]
SMR000058938 [DBID]
More...
  • 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
      Ergotaman bearing a hydroxy group at the 12' position, isopropyl groups at the 2' and 5'alpha positions, and oxo groups at positions 3', 6', and 18. It is a natural ergot alkaloid. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:4820, CHEBI:4820

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

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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