ChemSpider 2D Image | 8'-HYDROXY-DIHYDROERGOCRISTINE | C35H41N5O6

8'-HYDROXY-DIHYDROERGOCRISTINE

  • Molecular FormulaC35H41N5O6
  • Average mass627.730 Da
  • Monoisotopic mass627.305664 Da
  • ChemSpider ID52084082

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(5'α,10α)-5'-Benzyl-8',12'-dihydroxy-2'-isopropyl-3',6',18-trioxo-9,10-dihydroergotaman [German] [ACD/IUPAC Name]
(5'α,10α)-5'-Benzyl-8',12'-dihydroxy-2'-isopropyl-3',6',18-trioxo-9,10-dihydroergotaman [ACD/IUPAC Name]
(5'α,10α)-5'-Benzyl-8',12'-dihydroxy-2'-isopropyl-3',6',18-trioxo-9,10-dihydroergotaman [French] [ACD/IUPAC Name]
883718-08-9 [RN]
8'-HYDROXY-DIHYDROERGOCRISTINE
Ergotaman, 9,10-dihydro-8',12'-dihydroxy-2'-(1-methylethyl)-3',6',18-trioxo-5'-(phenylmethyl)-, (5'α,10α)- [ACD/Index Name]

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

P4G0O1T30U [DBID]
UNII:P4G0O1T30U [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 935.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 142.5±3.0 kJ/mol
Flash Point: 519.4±34.3 °C
Index of Refraction: 1.720
Molar Refractivity: 170.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 1.83
ACD/KOC (pH 5.5): 17.47
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 55.87
ACD/KOC (pH 7.4): 534.83
Polar Surface Area: 138 Å2
Polarizability: 67.5±0.5 10-24cm3
Surface Tension: 80.4±5.0 dyne/cm
Molar Volume: 431.3±5.0 cm3

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