ChemSpider 2D Image | Methyl (2beta,3xi,5beta,16R,19Z)-17-[(3,4,5-trimethoxybenzoyl)oxy]-1,2-dihydro-2,5-epoxyakuammilan-16-carboxylate | C31H34N2O8

Methyl (2β,3ξ,5β,16R,19Z)-17-[(3,4,5-trimethoxybenzoyl)oxy]-1,2-dihydro-2,5-epoxyakuammilan-16-carboxylate

  • Molecular FormulaC31H34N2O8
  • Average mass562.610 Da
  • Monoisotopic mass562.231506 Da
  • ChemSpider ID8730311

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(2β,3ξ,5β,16R,19Z)-17-[(3,4,5-Triméthoxybenzoyl)oxy]-1,2-dihydro-2,5-époxyakuammilan-16-carboxylate de méthyle [French] [ACD/IUPAC Name]
2H,12H-6,12a-Epoxy-2,7a-methanoindolo[2,3-a]quinolizine-14-carboxylic acid, 3-ethylidene-1,3,4,6,7,12b-hexahydro-14-[[(3,4,5-trimethoxybenzoyl)oxy]methyl]-, methyl ester, (2S,3Z,6R,7aS,12aR,14R)- [ACD/Index Name]
Methyl (2β,3ξ,5β,16R,19Z)-17-[(3,4,5-trimethoxybenzoyl)oxy]-1,2-dihydro-2,5-epoxyakuammilan-16-carboxylate [ACD/IUPAC Name]
Methyl-(2β,3ξ,5β,16R,19Z)-17-[(3,4,5-trimethoxybenzoyl)oxy]-1,2-dihydro-2,5-epoxyakuammilan-16-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 664.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.8±3.0 kJ/mol
Flash Point: 355.9±31.5 °C
Index of Refraction: 1.651
Molar Refractivity: 147.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 649.85
ACD/KOC (pH 5.5): 3570.24
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 661.99
ACD/KOC (pH 7.4): 3636.95
Polar Surface Area: 105 Å2
Polarizability: 58.3±0.5 10-24cm3
Surface Tension: 63.8±5.0 dyne/cm
Molar Volume: 402.6±5.0 cm3

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