ChemSpider 2D Image | (4aR,6aS,6bR,8aS,10S,12aR,12bR,14bS)-10-{[2-O-(6-Deoxy-beta-L-glucopyranosyl)-beta-L-ribopyranosyl]oxy}-6a,6b,9,9,12a-pentamethyl-2-methylene-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecah ydro-4a(2H)-picenecarboxylic acid | C40H62O11

(4aR,6aS,6bR,8aS,10S,12aR,12bR,14bS)-10-{[2-O-(6-Deoxy-β-L-glucopyranosyl)-β-L-ribopyranosyl]oxy}-6a,6b,9,9,12a-pentamethyl-2-methylene-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecah ydro-4a(2H)-picenecarboxylic acid

  • Molecular FormulaC40H62O11
  • Average mass718.914 Da
  • Monoisotopic mass718.429199 Da
  • ChemSpider ID113609805

  • defined stereocentres - 17 of 17 defined stereocentres

More details:

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

(4aR,6aS,6bR,8aS,10S,12aR,12bR,14bS)-10-{[2-O-(6-Deoxy-β-L-glucopyranosyl)-β-L-ribopyranosyl]oxy}-6a,6b,9,9,12a-pentamethyl-2-methylene-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecah ydro-4a(2H)-picenecarboxylic acid [ACD/IUPAC Name]
(4aR,6aS,6bR,8aS,10S,12aR,12bR,14bS)-10-{[2-O-(6-Desoxy-β-L-glucopyranosyl)-β-L-ribopyranosyl]oxy}-6a,6b,9,9,12a-pentamethyl-2-methylen-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecah ydro-4a(2H)-picencarbonsäure [German] [ACD/IUPAC Name]
4a(2H)-Picenecarboxylic acid, 10-[[2-O-(6-deoxy-β-L-glucopyranosyl)-β-L-ribopyranosyl]oxy]-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-6a,6b,9,9,12a-pentamethyl-2-methylene-, (4aR,6aS,6bR,8aS,10S,12aR,12bR,14bS)- [ACD/Index Name]
Acide (4aR,6aS,6bR,8aS,10S,12aR,12bR,14bS)-10-{[2-O-(6-désoxy-β-L-glucopyranosyl)-β-L-ribopyranosyl]oxy}-6a,6b,9,9,12a-pentaméthyl-2-méthylène-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-oc tadécahydro-4a(2H)-picènecarboxylique [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 824.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 136.4±6.0 kJ/mol
Flash Point: 245.7±27.8 °C
Index of Refraction: 1.600
Molar Refractivity: 188.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 4
ACD/LogP: 9.23
ACD/LogD (pH 5.5): 5.96
ACD/BCF (pH 5.5): 11214.36
ACD/KOC (pH 5.5): 14076.56
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 176.52
ACD/KOC (pH 7.4): 221.57
Polar Surface Area: 175 Å2
Polarizability: 74.6±0.5 10-24cm3
Surface Tension: 61.1±5.0 dyne/cm
Molar Volume: 550.4±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement