ChemSpider 2D Image | (2R,4aS,4bR,6aR,8R,9R,10aR,10bR,12R)-8-(D-Allopyranosyloxy)-9,12-dihydroxy-2-(2-hydroxy-3-methyl-4-oxopentyl)-4a,4b,7,7,10a-pentamethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-2-chryse necarboxylic acid | C36H58O12

(2R,4aS,4bR,6aR,8R,9R,10aR,10bR,12R)-8-(D-Allopyranosyloxy)-9,12-dihydroxy-2-(2-hydroxy-3-methyl-4-oxopentyl)-4a,4b,7,7,10a-pentamethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-2-chryse necarboxylic acid

  • Molecular FormulaC36H58O12
  • Average mass682.839 Da
  • Monoisotopic mass682.392822 Da
  • ChemSpider ID28282580

  • defined stereocentres - 13 of 16 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(2R,4aS,4bR,6aR,8R,9R,10aR,10bR,12R)-8-(D-Allopyranosyloxy)-9,12-dihydroxy-2-(2-hydroxy-3-methyl-4-oxopentyl)-4a,4b,7,7,10a-pentamethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-2-chryse ncarbonsäure [German] [ACD/IUPAC Name]
(2R,4aS,4bR,6aR,8R,9R,10aR,10bR,12R)-8-(D-Allopyranosyloxy)-9,12-dihydroxy-2-(2-hydroxy-3-methyl-4-oxopentyl)-4a,4b,7,7,10a-pentamethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-2-chryse necarboxylic acid [ACD/IUPAC Name]
2-Chrysenecarboxylic acid, 8-(D-allopyranosyloxy)-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-9,12-dihydroxy-2-(2-hydroxy-3-methyl-4-oxopentyl)-4a,4b,7,7,10a-pentamethyl-, (2R,4aS,4bR,6aR, 8R,9R,10aR,10bR,12R)- [ACD/Index Name]
Acide (2R,4aS,4bR,6aR,8R,9R,10aR,10bR,12R)-8-(D-allopyranosyloxy)-9,12-dihydroxy-2-(2-hydroxy-3-méthyl-4-oxopentyl)-4a,4b,7,7,10a-pentaméthyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadécahydro-2- chrysènecarboxylique [French] [ACD/IUPAC Name]
bodinioside A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 842.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 139.2±6.0 kJ/mol
Flash Point: 256.5±27.8 °C
Index of Refraction: 1.602
Molar Refractivity: 174.0±0.4 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 0.99
ACD/LogD (pH 5.5): 0.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.01
ACD/LogD (pH 7.4): -1.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 214 Å2
Polarizability: 69.0±0.5 10-24cm3
Surface Tension: 67.2±5.0 dyne/cm
Molar Volume: 507.5±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement