ChemSpider 2D Image | (2'beta,5alpha,5'beta,10alpha,11'alpha)-5'-Benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman | C33H37N5O5

(2'β,5α,5'β,10α,11'α)-5'-Benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman

  • Molecular FormulaC33H37N5O5
  • Average mass583.677 Da
  • Monoisotopic mass583.279480 Da
  • ChemSpider ID10044664

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2'β,5α,5'β,10α,11'α)-5'-Benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman [ACD/IUPAC Name]
(2'β,5α,5'β,10α,11'α)-5'-Benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman [German] [ACD/IUPAC Name]
(2'β,5α,5'β,10α,11'α)-5'-Benzyl-12'-hydroxy-2'-méthyl-3',6',18-trioxo-9,10-dihydroergotaman [French] [ACD/IUPAC Name]
Ergotaman, 9,10-dihydro-12'-hydroxy-2'-methyl-3',6',18-trioxo-5'-(phenylmethyl)-, (2'β,5α,5'β,10α,11'α)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 899.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.0±3.0 kJ/mol
Flash Point: 497.8±34.3 °C
Index of Refraction: 1.727
Molar Refractivity: 159.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 1.30
ACD/KOC (pH 5.5): 12.83
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 45.34
ACD/KOC (pH 7.4): 447.07
Polar Surface Area: 118 Å2
Polarizability: 63.2±0.5 10-24cm3
Surface Tension: 79.9±5.0 dyne/cm
Molar Volume: 400.8±5.0 cm3

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