ChemSpider 2D Image | Ergocryptine | C32H41N5O5

Ergocryptine

  • Molecular FormulaC32H41N5O5
  • Average mass575.698 Da
  • Monoisotopic mass575.310791 Da
  • ChemSpider ID118591
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(5'a)-12'-Hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)ergotaman-3',6',18-trione
(5'α)-12'-hydroxy-5'-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)ergotaman
(5'α)-12'-Hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman [ACD/IUPAC Name]
(5'α)-12'-Hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman [German] [ACD/IUPAC Name]
(5'α)-12'-Hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman [French] [ACD/IUPAC Name]
(6aR,9R)-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]-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
?-ergocryptine
12'-Hydroxy-2'-(1-methylethyl)-5'-α-(2-methylpropyl)ergotaman-3',6',18-trione
12'-Hydroxy-5'α-isobutyl-2'-isopropylergotaman-3',6',18-trione
208-121-2 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0078810 [DBID]
E5625_SIGMA [DBID]
NSC 169479 [DBID]
Prestwick_1063 [DBID]
Prestwick0_000727 [DBID]
Prestwick1_000727 [DBID]
SPBio_002593 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      Ergotaman bearing hydroxy, isopropyl, and 2-methylpropyl groups at the 12', 2' and 5' positions, respectively, and oxo groups at positions 3', 6', and 18. It is a natural ergot alkaloid. Ergocryptine discussed in the literature prior to 1967, when <greek>beta</greek>-ergocryptine was separated from <greek>alpha</greek>-ergocryptine, is now referred to as <greek>alpha</greek>-ergocryptine. ChEBI CHEBI:10276

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

Density: 1.4±0.1 g/cm3
Boiling Point: 861.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.2±3.0 kJ/mol
Flash Point: 475.0±34.3 °C
Index of Refraction: 1.681
Molar Refractivity: 157.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 1.65
ACD/KOC (pH 5.5): 16.69
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 47.92
ACD/KOC (pH 7.4): 484.52
Polar Surface Area: 118 Å2
Polarizability: 62.5±0.5 10-24cm3
Surface Tension: 70.3±5.0 dyne/cm
Molar Volume: 416.8±5.0 cm3

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