ChemSpider 2D Image | Methyl (3xi,16Z,20beta,21beta)-21-(beta-D-glucopyranosyloxy)-16-(hydroxymethylene)coryn-18-en-17-oate | C27H34N2O9

Methyl (3ξ,16Z,20β,21β)-21-(β-D-glucopyranosyloxy)-16-(hydroxymethylene)coryn-18-en-17-oate

  • Molecular FormulaC27H34N2O9
  • Average mass530.567 Da
  • Monoisotopic mass530.226440 Da
  • ChemSpider ID9299414
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 9 defined stereocentres


More details:






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

(3ξ,16Z,20β,21β)-21-(β-D-Glucopyranosyloxy)-16-(hydroxyméthylène)coryn-18-én-17-oate de méthyle [French] [ACD/IUPAC Name]
Indolo[2,3-a]quinolizine-2-acetic acid, 3-ethenyl-4-(β-D-glucopyranosyloxy)-1,2,3,4,6,7,12,12b-octahydro-α-(hydroxymethylene)-, methyl ester, (αZ,2S,3S,4S)- [ACD/Index Name]
Methyl (3ξ,16Z,20β,21β)-21-(β-D-glucopyranosyloxy)-16-(hydroxymethylene)coryn-18-en-17-oate [ACD/IUPAC Name]
Methyl-(3ξ,16Z,20β,21β)-21-(β-D-glucopyranosyloxy)-16-(hydroxymethylen)coryn-18-en-17-oat [German] [ACD/IUPAC 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: 770.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.6±3.0 kJ/mol
Flash Point: 419.6±32.9 °C
Index of Refraction: 1.687
Molar Refractivity: 136.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 0.67
ACD/LogD (pH 5.5): -0.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.82
ACD/LogD (pH 7.4): -1.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 165 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 81.0±5.0 dyne/cm
Molar Volume: 357.7±5.0 cm3

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