ChemSpider 2D Image | (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-Acetoxy-21-(beta-D-glucopyranosyloxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methyl-2-butanyl]-17-oxapentacyclo[13.3.3.0~1,14~.0~2,11~.0~5,10~]henicos-2-ene-6-carboxylic acid | C38H60O11

(1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-Acetoxy-21-(β-D-glucopyranosyloxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methyl-2-butanyl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

  • Molecular FormulaC38H60O11
  • Average mass692.876 Da
  • Monoisotopic mass692.413574 Da
  • ChemSpider ID88301822

  • defined stereocentres - 15 of 16 defined stereocentres

More details:

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

(1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-Acetoxy-21-(β-D-glucopyranosyloxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methyl-2-butanyl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-en-6-carbonsäure [German] [ACD/IUPAC Name]
(1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-Acetoxy-21-(β-D-glucopyranosyloxy)-5,7,10,15-tetramethyl-7-[(2R)-3-methyl-2-butanyl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid [ACD/IUPAC Name]
4H-1,4a-Propano-2H-phenanthro[1,2-c]pyran-7-carboxylic acid, 14-(acetyloxy)-8-[(1R)-1,2-dimethylpropyl]-15-(β-D-glucopyranosyloxy)-1,6,6a,7,8,9,10,10a,10b,11,12,12a-dodecahydro-1,6a,8,10a-tetrameth yl-, (4aR,6aS,7R,8R,10aR,10bR,12aR,14R,15R)- [ACD/Index Name]
Acide (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acétoxy-21-(β-D-glucopyranosyloxy)-5,7,10,15-tétraméthyl-7-[(2R)-3-méthyl-2-butanyl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]hénicos-2-ène-6-carbo xylique [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: 783.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.2 mmHg at 25°C
Enthalpy of Vaporization: 129.9±6.0 kJ/mol
Flash Point: 234.0±26.4 °C
Index of Refraction: 1.580
Molar Refractivity: 180.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 359.69
ACD/KOC (pH 5.5): 1328.86
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 5.69
ACD/KOC (pH 7.4): 21.02
Polar Surface Area: 172 Å2
Polarizability: 71.4±0.5 10-24cm3
Surface Tension: 58.0±5.0 dyne/cm
Molar Volume: 541.0±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement