ChemSpider 2D Image | Methyl (2S,12bS)-8-(beta-D-glucopyranosyloxy)-2-[(2R)-1-hydroxy-3-buten-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate | C27H34N2O9

Methyl (2S,12bS)-8-(β-D-glucopyranosyloxy)-2-[(2R)-1-hydroxy-3-buten-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate

  • Molecular FormulaC27H34N2O9
  • Average mass530.567 Da
  • Monoisotopic mass530.226440 Da
  • ChemSpider ID108341289

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2S,12bS)-8-(β-D-Glucopyranosyloxy)-2-[(2R)-1-hydroxy-3-butén-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Indolo[2,3-a]quinolizine-3-carboxylic acid, 8-(β-D-glucopyranosyloxy)-1,2,6,7,12,12b-hexahydro-2-[(1R)-1-(hydroxymethyl)-2-propen-1-yl]-, methyl ester, (2S,12bS)- [ACD/Index Name]
Methyl (2S,12bS)-8-(β-D-glucopyranosyloxy)-2-[(2R)-1-hydroxy-3-buten-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate [ACD/IUPAC Name]
Methyl-(2S,12bS)-8-(β-D-glucopyranosyloxy)-2-[(2R)-1-hydroxy-3-buten-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]chinolizin-3-carboxylat [German] [ACD/IUPAC Name]
142750-47-8 [RN]
Glabratine
methyl (2S,12bS)-2-[(2R)-1-hydroxybut-3-en-2-yl]-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate

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

Density: 1.5±0.1 g/cm3
Boiling Point: 799.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.0±3.0 kJ/mol
Flash Point: 437.5±32.9 °C
Index of Refraction: 1.690
Molar Refractivity: 136.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -0.23
ACD/LogD (pH 5.5): -0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.96
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.71
Polar Surface Area: 165 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 82.1±5.0 dyne/cm
Molar Volume: 356.7±5.0 cm3

Click to predict properties on the Chemicalize site


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