ChemSpider 2D Image | beta-Ergocryptine | C32H41N5O5

β-Ergocryptine

  • Molecular FormulaC32H41N5O5
  • Average mass575.698 Da
  • Monoisotopic mass575.310791 Da
  • ChemSpider ID8501271

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(5'α)-5'-[(2R)-2-Butanyl]-12'-hydroxy-2'-isopropyl-3',6',18-trioxoergotaman [German] [ACD/IUPAC Name]
(5'α)-5'-[(2R)-2-Butanyl]-12'-hydroxy-2'-isopropyl-3',6',18-trioxoergotaman [ACD/IUPAC Name]
(5'α)-5'-[(2R)-2-Butanyl]-12'-hydroxy-2'-isopropyl-3',6',18-trioxoergotaman [French] [ACD/IUPAC Name]
Ergotaman, 12'-hydroxy-2'-(1-methylethyl)-5'-[(1R)-1-methylpropyl]-3',6',18-trioxo-, (5'α)- [ACD/Index Name]
β-Ergocryptine
?-ergocryptine
[20315-46-2] [RN]
20315-46-2 [RN]
5'α-(butan-2-yl)-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)ergotaman
5'α(S)-sec-Butyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1066722 [DBID]
  • Miscellaneous

    • Chemical Class:

      <greek>alpha</greek>-Ergocryptine in which the isobutyl (2-methylpropyl) substituent is replaced by <ital>sec</ital>-butyl (1-methylpropyl). It is a natural ergot alkaloid. Note that ergocryptine disc ussed 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:59921
      alpha-Ergocryptine in which the isobutyl (2-methylpropyl) substituent is replaced by sec-butyl (1-methylpropyl). It is a natural ergot alkaloid. Note that ergocryptine disc; ussed in the literature pr ior to 1967, when beta-ergocryptine was separated from alpha-ergocryptine, is now referred to as alpha-ergocryptine. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59921
      alpha-Ergocryptine in which the isobutyl (2-methylpropyl) substituent is replaced by sec-butyl (1-methylpropyl). It is a natural ergot alkaloid. Note that ergocryptine discussed in the literature prio r to 1967, when beta-ergocryptine was separated from alpha-ergocryptine, is now referred to as alpha-ergocryptine. ChEBI CHEBI:59921

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

Density: 1.4±0.1 g/cm3
Boiling Point: 861.5±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: 474.8±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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