ChemSpider 2D Image | Ergocristine | C35H39N5O5

Ergocristine

  • Molecular FormulaC35H39N5O5
  • Average mass609.715 Da
  • Monoisotopic mass609.295105 Da
  • ChemSpider ID28873
  • defined stereocentres - 6 of 6 defined stereocentres


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Featured data source



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

(5'a)-12'-Hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)ergotaman-3',6',18-trione
(5'α)-5'-Benzyl-12'-hydroxy-2'-isopropyl-3',6',18-trioxoergotaman [ACD/IUPAC Name]
(5'α)-5'-Benzyl-12'-hydroxy-2'-isopropyl-3',6',18-trioxoergotaman [German] [ACD/IUPAC Name]
(5'α)-5'-Benzyl-12'-hydroxy-2'-isopropyl-3',6',18-trioxoergotaman [French] [ACD/IUPAC Name]
(5'α)-5'-benzyl-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)ergotaman
(6aR,9R)-N-[(2R,5S,10aS,10bS)-5-Benzyl-10b-hydroxy-2-isopropyl-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-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)-N-[(2R,5S,10aS,10bS)-5-Benzyl-10b-hydroxy-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]
208-120-7 [EINECS]
3E58HO2T0U
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0079046 [DBID]
C09164 [DBID]
E5625_SIGMA [DBID]
EU-0100514 [DBID]
MLS000069350 [DBID]
NSC 93743 [DBID]
NSC93743 [DBID]
Prestwick_1063 [DBID]
Prestwick0_000727 [DBID]
Prestwick1_000727 [DBID]
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  • Miscellaneous
    • Chemical Class:

      Dopamine EU-OpenScreen [E-140]
      Ergotaman bearing benzyl, hydroxy, and isopropyl groups at the 5', 12' and 2' positions, respectively, and oxo groups at positions 3', 6', and 18. It is a natural ergot alkaloid. ChEBI CHEBI:4821

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

Density: 1.4±0.1 g/cm3
Boiling Point: 912.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.0±3.0 kJ/mol
Flash Point: 505.8±34.3 °C
Index of Refraction: 1.721
Molar Refractivity: 168.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 3.98
ACD/KOC (pH 5.5): 31.35
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 115.51
ACD/KOC (pH 7.4): 909.56
Polar Surface Area: 118 Å2
Polarizability: 66.8±0.5 10-24cm3
Surface Tension: 77.0±5.0 dyne/cm
Molar Volume: 426.1±5.0 cm3

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