ChemSpider 2D Image | (1S,2R,4aS,6aR,8R,9R,10aS,12aS)-9-Acetoxy-8-(beta-D-glucopyranosyloxy)-2,4a,7,7,10a,12a-hexamethyl-2-[(2R)-3-methyl-2-butanyl]-3-oxo-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11,12,12a-hexadecahydro-1-chryseneca rboxylic acid | C38H60O11

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

  • Molecular FormulaC38H60O11
  • Average mass692.876 Da
  • Monoisotopic mass692.413574 Da
  • ChemSpider ID8253932

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(1S,2R,4aS,6aR,8R,9R,10aS,12aS)-9-Acetoxy-8-(β-D-glucopyranosyloxy)-2,4a,7,7,10a,12a-hexamethyl-2-[(2R)-3-methyl-2-butanyl]-3-oxo-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11,12,12a-hexadecahydro-1-chrysencar bonsäure [German] [ACD/IUPAC Name]
(1S,2R,4aS,6aR,8R,9R,10aS,12aS)-9-Acetoxy-8-(β-D-glucopyranosyloxy)-2,4a,7,7,10a,12a-hexamethyl-2-[(2R)-3-methyl-2-butanyl]-3-oxo-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11,12,12a-hexadecahydro-1-chryseneca rboxylic 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-3-oxo-, (1S,2R,4aS, 6aR,8R,9R,10aS,12aS)- [ACD/Index Name]
Acide (1S,2R,4aS,6aR,8R,9R,10aS,12aS)-9-acétoxy-8-(β-D-glucopyranosyloxy)-2,4a,7,7,10a,12a-hexaméthyl-2-[(2R)-3-méthyl-2-butanyl]-3-oxo-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11,12,12a-hexadécahydro-1-chry sènecarboxylique [French] [ACD/IUPAC Name]
(1S,2R,4As,6aR,8R,9R,10aS,12aS)-9-acetyloxy-2,4a,7,7,10a,12a-hexamethyl-2-[(2R)-3-methylbutan-2-yl]-3-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,5,6,6a,8,9,10,11,12-decahydrochrysene-1-carboxylic acid
127475-47-2 [RN]
WF11605

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

WF 11605 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 776.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 128.8±6.0 kJ/mol
Flash Point: 230.3±26.4 °C
Index of Refraction: 1.570
Molar Refractivity: 180.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 405.32
ACD/KOC (pH 5.5): 1342.93
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 6.37
ACD/KOC (pH 7.4): 21.10
Polar Surface Area: 180 Å2
Polarizability: 71.5±0.5 10-24cm3
Surface Tension: 56.2±5.0 dyne/cm
Molar Volume: 549.9±5.0 cm3

Click to predict properties on the Chemicalize site


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