ChemSpider 2D Image | (1R,2R,4aS,6aR,8S,9R,10aS,12aS)-9-Acetoxy-8-(beta-D-glucopyranosyloxy)-2,4a,7,7,10a,12a-hexamethyl-2-[(2R)-3-methyl-2-butanyl]-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11,12,12a-hexadecahydro-1-chrysenecarboxyl ic acid | C38H62O10

(1R,2R,4aS,6aR,8S,9R,10aS,12aS)-9-Acetoxy-8-(β-D-glucopyranosyloxy)-2,4a,7,7,10a,12a-hexamethyl-2-[(2R)-3-methyl-2-butanyl]-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11,12,12a-hexadecahydro-1-chrysenecarboxyl ic acid

  • Molecular FormulaC38H62O10
  • Average mass678.893 Da
  • Monoisotopic mass678.434326 Da
  • ChemSpider ID23340066

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(1R,2R,4aS,6aR,8S,9R,10aS,12aS)-9-Acetoxy-8-(β-D-glucopyranosyloxy)-2,4a,7,7,10a,12a-hexamethyl-2-[(2R)-3-methyl-2-butanyl]-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11,12,12a-hexadecahydro-1-chrysencarbonsäu re [German] [ACD/IUPAC Name]
(1R,2R,4aS,6aR,8S,9R,10aS,12aS)-9-Acetoxy-8-(β-D-glucopyranosyloxy)-2,4a,7,7,10a,12a-hexamethyl-2-[(2R)-3-methyl-2-butanyl]-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11,12,12a-hexadecahydro-1-chrysenecarboxyl ic acid [ACD/IUPAC Name]
1-Chrysenecarboxylic acid, 9-(acetyloxy)-2-[(1R)-1,2-dimethylpropyl]-8-(β-D-glucopyranosyloxy)-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11,12,12a-hexadecahydro-2,4a,7,7,10a,12a-hexamethyl-, (1R,2R,4aS,6aR,8S ,9R,10aS,12aS)- [ACD/Index Name]
Acide (1R,2R,4aS,6aR,8S,9R,10aS,12aS)-9-acétoxy-8-(β-D-glucopyranosyloxy)-2,4a,7,7,10a,12a-hexaméthyl-2-[(2R)-3-méthyl-2-butanyl]-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11,12,12a-hexadécahydro-1-chrysèneca rboxylique [French] [ACD/IUPAC Name]
(1R,2R,4aS,6aR,8S,9R,10aS,12aS)-9-(acetyloxy)-8-(β-D-glucopyranosyloxy)-2,4a,7,7,10a,12a-hexamethyl-2-[(2R)-3-methylbutan-2-yl]-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11,12,12a-hexadecahydrochrysene-1-carboxylic acid
1-chrysenecarboxylic acid, 9-(acetyloxy)-2-[(1R)-1,2-dimethylpropyl]-8-(β-D-glucopyranosyloxy)-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11,12,12a-hexadecahydro-2,4a,7,7,10a,12a-hexamethyl-, (1R,2R,4aS,6aR,8S,9R,10aS,12aS)-
Fuscoatroside
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL499190/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 748.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 124.5±6.0 kJ/mol
Flash Point: 220.6±26.4 °C
Index of Refraction: 1.565
Molar Refractivity: 180.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 4
ACD/LogP: 6.75
ACD/LogD (pH 5.5): 5.73
ACD/BCF (pH 5.5): 8232.06
ACD/KOC (pH 5.5): 12587.61
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 130.42
ACD/KOC (pH 7.4): 199.43
Polar Surface Area: 163 Å2
Polarizability: 71.4±0.5 10-24cm3
Surface Tension: 54.1±5.0 dyne/cm
Molar Volume: 553.2±5.0 cm3

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