ChemSpider 2D Image | 202229IR8Y | C32H43N5O5

202229IR8Y

  • Molecular FormulaC32H43N5O5
  • Average mass577.714 Da
  • Monoisotopic mass577.326416 Da
  • ChemSpider ID102887
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(5'α,10α)-12'-hydroxy-5'-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)-9,10-dihydroergotaman
(5'α,10α)-12'-Hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxo-9,10-dihydroergotaman [ACD/IUPAC Name]
(5'α,10α)-12'-Hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxo-9,10-dihydroergotaman [German] [ACD/IUPAC Name]
(5'α,10α)-12'-Hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxo-9,10-dihydroergotaman [French] [ACD/IUPAC Name]
202229IR8Y
246-993-6 [EINECS]
25447-66-9 [RN]
dihydro-?-ergocryptine
Dihydro-a-ergocryptine
dihydro-α-ergocryptine
More...
  • Miscellaneous
    • Chemical Class:

      <greek>alpha</greek>-Ergocryptine in which a single bond replaces the double bond between positions 9 and 10. ChEBI CHEBI:59919

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

Density: 1.4±0.1 g/cm3
Boiling Point: 848.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 129.2±3.0 kJ/mol
Flash Point: 467.1±34.3 °C
Index of Refraction: 1.667
Molar Refractivity: 157.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 1.75
ACD/KOC (pH 5.5): 15.86
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 60.81
ACD/KOC (pH 7.4): 551.69
Polar Surface Area: 118 Å2
Polarizability: 62.6±0.5 10-24cm3
Surface Tension: 68.6±5.0 dyne/cm
Molar Volume: 424.2±5.0 cm3

Click to predict properties on the Chemicalize site





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