ChemSpider 2D Image | (3S,3aS,5aR,5bR,6S,9aR,11aR,11bS,12S,12aS,12bR,13aS)-6-Acetoxy-3-(3-furyl)-3a,5b,9a,12a-tetramethyl-1,8-dioxohexadecahydro-3H-oxepino[2',3',4':3,4][1]benzofuro[6,5-f]oxireno[d]isochromen-12-yl 2-hydro xy-3-methylbutanoate | C33H42O12

(3S,3aS,5aR,5bR,6S,9aR,11aR,11bS,12S,12aS,12bR,13aS)-6-Acetoxy-3-(3-furyl)-3a,5b,9a,12a-tetramethyl-1,8-dioxohexadecahydro-3H-oxepino[2',3',4':3,4][1]benzofuro[6,5-f]oxireno[d]isochromen-12-yl 2-hydro xy-3-methylbutanoate

  • Molecular FormulaC33H42O12
  • Average mass630.679 Da
  • Monoisotopic mass630.267639 Da
  • ChemSpider ID59006346

  • defined stereocentres - 12 of 13 defined stereocentres

More details:

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

(3S,3aS,5aR,5bR,6S,9aR,11aR,11bS,12S,12aS,12bR,13aS)-6-Acetoxy-3-(3-furyl)-3a,5b,9a,12a-tetramethyl-1,8-dioxohexadecahydro-3H-oxepino[2',3',4':3,4][1]benzofuro[6,5-f]oxireno[d]isochromen-12-yl 2-hydro xy-3-methylbutanoate [ACD/IUPAC Name]
(3S,3aS,5aR,5bR,6S,9aR,11aR,11bS,12S,12aS,12bR,13aS)-6-Acetoxy-3-(3-furyl)-3a,5b,9a,12a-tetramethyl-1,8-dioxohexadecahydro-3H-oxepino[2',3',4':3,4][1]benzofuro[6,5-f]oxireno[d]isochromen-12-yl-2-hydro xy-3-methylbutanoat [German] [ACD/IUPAC Name]
2-Hydroxy-3-méthylbutanoate de (3S,3aS,5aR,5bR,6S,9aR,11aR,11bS,12S,12aS,12bR,13aS)-6-acétoxy-3-(3-furyl)-3a,5b,9a,12a-tétraméthyl-1,8-dioxohexadécahydro-3H-oxépino[2',3',4':3,4][1]benzofuro[6,5-f]oxi réno[d]isochromén-12-yle [French] [ACD/IUPAC Name]
Butanoic acid, 2-hydroxy-3-methyl-, (3S,3aS,5aR,5bR,6S,9aR,11aR,11bS,12S,12aS,12bR,13aS)-6-(acetyloxy)-3-(3-furanyl)hexadecahydro-3a,5b,9a,12a-tetramethyl-1,8-dioxo-3H-furo[2,3,4-jk]oxireno[4,4a]-2-be nzopyrano[6,5-g][2]benzoxepin-12-yl ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 744.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.9±3.0 kJ/mol
Flash Point: 404.1±32.9 °C
Index of Refraction: 1.584
Molar Refractivity: 153.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.46
ACD/KOC (pH 5.5): 235.58
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.46
ACD/KOC (pH 7.4): 235.58
Polar Surface Area: 160 Å2
Polarizability: 60.9±0.5 10-24cm3
Surface Tension: 58.0±5.0 dyne/cm
Molar Volume: 459.0±5.0 cm3

Click to predict properties on the Chemicalize site


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