ChemSpider 2D Image | (3R,3aS,6S)-6-[(2R,4R,5S)-5-Acetoxy-2-(acetoxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-4-oxepanyl]-5-(formyloxy)-3-(3-furyl)-7a-hydroxy-3a-methyl-7-methylene-1-oxooctahydro-1H-inden-4-yl 2- acetoxy-3-methylpentanoate | C40H52O17

(3R,3aS,6S)-6-[(2R,4R,5S)-5-Acetoxy-2-(acetoxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-4-oxepanyl]-5-(formyloxy)-3-(3-furyl)-7a-hydroxy-3a-methyl-7-methylene-1-oxooctahydro-1H-inden-4-yl 2- acetoxy-3-methylpentanoate

  • Molecular FormulaC40H52O17
  • Average mass804.831 Da
  • Monoisotopic mass804.320435 Da
  • ChemSpider ID26400084

  • defined stereocentres - 3 of 12 defined stereocentres

More details:

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

(3R,3aS,6S)-6-[(2R,4R,5S)-5-Acetoxy-2-(acetoxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-4-oxepanyl]-5-(formyloxy)-3-(3-furyl)-7a-hydroxy-3a-methyl-7-methylen-1-oxooctahydro-1H-inden-4-yl-2-a cetoxy-3-methylpentanoat [German] [ACD/IUPAC Name]
(3R,3aS,6S)-6-[(2R,4R,5S)-5-Acetoxy-2-(acetoxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-4-oxepanyl]-5-(formyloxy)-3-(3-furyl)-7a-hydroxy-3a-methyl-7-methylene-1-oxooctahydro-1H-inden-4-yl 2- acetoxy-3-methylpentanoate [ACD/IUPAC Name]
2-Acétoxy-3-méthylpentanoate de (3R,3aS,6S)-6-[(2R,4R,5S)-5-acétoxy-2-(acétoxyméthyl)-3-(2-méthoxy-2-oxoéthyl)-2,4-diméthyl-7-oxo-4-oxépanyl]-5-(formyloxy)-3-(3-furyl)-7a-hydroxy-3a-méthyl-7-méthylène -1-oxooctahydro-1H-indén-4-yle [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: 814.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.2±3.0 kJ/mol
Flash Point: 446.7±34.3 °C
Index of Refraction: 1.545
Molar Refractivity: 194.1±0.4 cm3
#H bond acceptors: 17
#H bond donors: 1
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 2
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 315.06
ACD/KOC (pH 5.5): 2137.74
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 315.03
ACD/KOC (pH 7.4): 2137.51
Polar Surface Area: 235 Å2
Polarizability: 76.9±0.5 10-24cm3
Surface Tension: 54.9±5.0 dyne/cm
Molar Volume: 614.3±5.0 cm3

Click to predict properties on the Chemicalize site


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