ChemSpider 2D Image | 5'-Benzyl-12'-hydroxy-2'-isopropyl-3',6',18-trioxo-2,3-dihydroergotaman | C35H41N5O5

5'-Benzyl-12'-hydroxy-2'-isopropyl-3',6',18-trioxo-2,3-dihydroergotaman

  • Molecular FormulaC35H41N5O5
  • Average mass611.731 Da
  • Monoisotopic mass611.310791 Da
  • ChemSpider ID263097

More details:

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

5'-Benzyl-12'-hydroxy-2'-isopropyl-3',6',18-trioxo-2,3-dihydroergotaman [ACD/IUPAC Name]
5'-Benzyl-12'-hydroxy-2'-isopropyl-3',6',18-trioxo-2,3-dihydroergotaman [German] [ACD/IUPAC Name]
5'-Benzyl-12'-hydroxy-2'-isopropyl-3',6',18-trioxo-2,3-dihydroergotaman [French] [ACD/IUPAC Name]
Ergotaman, 2,3-dihydro-12'-hydroxy-2'-(1-methylethyl)-3',6',18-trioxo-5'-(phenylmethyl)- [ACD/Index Name]

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

NSC169480 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 886.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.0±3.0 kJ/mol
Flash Point: 490.1±34.3 °C
Index of Refraction: 1.700
Molar Refractivity: 167.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 1.17
ACD/KOC (pH 5.5): 11.28
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 51.13
ACD/KOC (pH 7.4): 492.06
Polar Surface Area: 114 Å2
Polarizability: 66.5±0.5 10-24cm3
Surface Tension: 73.3±5.0 dyne/cm
Molar Volume: 434.5±5.0 cm3

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