ChemSpider 2D Image | (1R,2R,5R,6R,8R,9S,10R,11S,12S)-6-[(beta-D-Glucopyranosyloxy)methyl]-6,12-dihydroxy-11-methyl-16-oxo-15-oxapentacyclo[9.3.2.1~5,8~.0~1,10~.0~2,8~]heptadec-13-ene-9-carboxylic acid | C25H34O12

(1R,2R,5R,6R,8R,9S,10R,11S,12S)-6-[(β-D-Glucopyranosyloxy)methyl]-6,12-dihydroxy-11-methyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid

  • Molecular FormulaC25H34O12
  • Average mass526.530 Da
  • Monoisotopic mass526.205017 Da
  • ChemSpider ID103884493

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(1R,2R,5R,6R,8R,9S,10R,11S,12S)-6-[(β-D-Glucopyranosyloxy)methyl]-6,12-dihydroxy-11-methyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-en-9-carbonsäure [German] [ACD/IUPAC Name]
(1R,2R,5R,6R,8R,9S,10R,11S,12S)-6-[(β-D-Glucopyranosyloxy)methyl]-6,12-dihydroxy-11-methyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid [ACD/IUPAC Name]
159858-84-1 [RN]
4a,1-(Epoxymethano)-7,9a-methanobenz[a]azulene-10-carboxylic acid, 8-[(β-D-glucopyranosyloxy)methyl]-1,2,4b,5,6,7,8,9,10,10a-decahydro-2,8-dihydroxy-1-methyl-13-oxo-, (1S,2S,4aR,4bR,7R,8R,9aR,10S,1 0aR)- [ACD/Index Name]
Acide (1R,2R,5R,6R,8R,9S,10R,11S,12S)-6-[(β-D-glucopyranosyloxy)méthyl]-6,12-dihydroxy-11-méthyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadéc-13-ène-9-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 852.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 140.9±6.0 kJ/mol
Flash Point: 289.3±27.8 °C
Index of Refraction: 1.685
Molar Refractivity: 121.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: -3.26
ACD/LogD (pH 5.5): -4.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 203 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 95.0±5.0 dyne/cm
Molar Volume: 319.5±5.0 cm3

Click to predict properties on the Chemicalize site


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