ChemSpider 2D Image | (4aS,6aS,6bR,8aR,10R,11S,12aR,12bR,14bS)-10-{[2-O-(beta-D-Glucopyranosyl)-beta-D-glucopyranosyl]oxy}-11-hydroxy-2,2,6a,6b,12a-pentamethyl-9-methylene-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-o
ctadecahydro-4a(2H)-picenecarboxylic acid | C41H64O14

(4aS,6aS,6bR,8aR,10R,11S,12aR,12bR,14bS)-10-{[2-O-(β-D-Glucopyranosyl)-β-D-glucopyranosyl]oxy}-11-hydroxy-2,2,6a,6b,12a-pentamethyl-9-methylene-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-o ctadecahydro-4a(2H)-picenecarboxylic acid

  • Molecular FormulaC41H64O14
  • Average mass780.938 Da
  • Monoisotopic mass780.429626 Da
  • ChemSpider ID8994334
  • defined stereocentres - 19 of 19 defined stereocentres


More details:






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

(4aS,6aS,6bR,8aR,10R,11S,12aR,12bR,14bS)-10-{[2-O-(β-D-Glucopyranosyl)-β-D-glucopyranosyl]oxy}-11-hydroxy-2,2,6a,6b,12a-pentamethyl-9-methylen-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-oc tadecahydro-4a(2H)-picencarbonsäure [German] [ACD/IUPAC Name]
(4aS,6aS,6bR,8aR,10R,11S,12aR,12bR,14bS)-10-{[2-O-(β-D-Glucopyranosyl)-β-D-glucopyranosyl]oxy}-11-hydroxy-2,2,6a,6b,12a-pentamethyl-9-methylene-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-o ctadecahydro-4a(2H)-picenecarboxylic acid [ACD/IUPAC Name]
4a(2H)-Picenecarboxylic acid, 10-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-11-hydroxy-2,2,6a,6b,12a-pentamethyl-9-methylene- , (4aS,6aS,6bR,8aR,10R,11S,12aR,12bR,14bS)- [ACD/Index Name]
Acide (4aS,6aS,6bR,8aR,10R,11S,12aR,12bR,14bS)-10-{[2-O-(β-D-glucopyranosyl)-β-D-glucopyranosyl]oxy}-11-hydroxy-2,2,6a,6b,12a-pentaméthyl-9-méthylène-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13 ,14b-octadécahydro-4a(2H)-picènecarboxylique [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 922.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 152.3±6.0 kJ/mol
Flash Point: 274.5±27.8 °C
Index of Refraction: 1.624
Molar Refractivity: 197.4±0.4 cm3
#H bond acceptors: 14
#H bond donors: 9
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 76.71
ACD/KOC (pH 5.5): 421.94
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 1.21
ACD/KOC (pH 7.4): 6.64
Polar Surface Area: 236 Å2
Polarizability: 78.3±0.5 10-24cm3
Surface Tension: 71.6±5.0 dyne/cm
Molar Volume: 559.1±5.0 cm3

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