ChemSpider 2D Image | 1-{[(1S,5Z,6aR,6bR,8aS,9S,11aS,12aR,12bS,13S,14R,14aS)-9-(3-Furyl)-1,14-dihydroxy-1,6a,8a,12b-tetramethyl-4,11-dioxo-1,4,6a,6b,7,8,8a,9,11,11a,12b,13,14,14a-tetradecahydro-2H-oxireno[4,4a]isochromeno[ 6,5-h][3]benzoxocin-13-yl]oxy}-3-methyl-1-oxo-2-butanyl 2-hydroxy-3-methylbutanoate | C36H48O13

1-{[(1S,5Z,6aR,6bR,8aS,9S,11aS,12aR,12bS,13S,14R,14aS)-9-(3-Furyl)-1,14-dihydroxy-1,6a,8a,12b-tetramethyl-4,11-dioxo-1,4,6a,6b,7,8,8a,9,11,11a,12b,13,14,14a-tetradecahydro-2H-oxireno[4,4a]isochromeno[ 6,5-h][3]benzoxocin-13-yl]oxy}-3-methyl-1-oxo-2-butanyl 2-hydroxy-3-methylbutanoate

  • Molecular FormulaC36H48O13
  • Average mass688.758 Da
  • Monoisotopic mass688.309509 Da
  • ChemSpider ID9300442

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 13 defined stereocentres

More details:

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

1-{[(1S,5Z,6aR,6bR,8aS,9S,11aS,12aR,12bS,13S,14R,14aS)-9-(3-Furyl)-1,14-dihydroxy-1,6a,8a,12b-tetramethyl-4,11-dioxo-1,4,6a,6b,7,8,8a,9,11,11a,12b,13,14,14a-tetradecahydro-2H-oxireno[4,4a]isochromeno[ 6,5-h][3]benzoxocin-13-yl]oxy}-3-methyl-1-oxo-2-butanyl 2-hydroxy-3-methylbutanoate [ACD/IUPAC Name]
1-{[(1S,5Z,6aR,6bR,8aS,9S,11aS,12aR,12bS,13S,14R,14aS)-9-(3-Furyl)-1,14-dihydroxy-1,6a,8a,12b-tetramethyl-4,11-dioxo-1,4,6a,6b,7,8,8a,9,11,11a,12b,13,14,14a-tetradecahydro-2H-oxireno[4,4a]isochromeno[ 6,5-h][3]benzoxocin-13-yl]oxy}-3-methyl-1-oxo-2-butanyl-2-hydroxy-3-methylbutanoat [German] [ACD/IUPAC Name]
2-Hydroxy-3-méthylbutanoate de 1-{[(1S,5Z,6aR,6bR,8aS,9S,11aS,12aR,12bS,13S,14R,14aS)-9-(3-furyl)-1,14-dihydroxy-1,6a,8a,12b-tétraméthyl-4,11-dioxo-1,4,6a,6b,7,8,8a,9,11,11a,12b,13,14,14a-tétradécahyd ro-2H-oxiréno[4,4a]isochroméno[6,5-h][3]benzoxocin-13-yl]oxy}-3-méthyl-1-oxo-2-butanyle [French] [ACD/IUPAC Name]
Butanoic acid, 2-hydroxy-3-methyl-, 1-[[[(1S,5Z,6aR,6bR,8aS,9S,11aS,12aR,12bS,13S,14R,14aS)-9-(3-furanyl)-1,4,6a,6b,7,8,8a,9,11,11a,12b,13,14,14a-tetradecahydro-1,14-dihydroxy-1,6a,8a,12b-tetramethyl- 4,11-dioxo-2H-oxireno[4',5']pyrano[4',3':5,6]naphth[2,1-d]oxocin-13-yl]oxy]carbonyl]-2-methylpropyl 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: 815.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.3±3.0 kJ/mol
Flash Point: 447.2±34.3 °C
Index of Refraction: 1.587
Molar Refractivity: 170.7±0.4 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.51
ACD/KOC (pH 5.5): 776.18
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.50
ACD/KOC (pH 7.4): 776.17
Polar Surface Area: 192 Å2
Polarizability: 67.7±0.5 10-24cm3
Surface Tension: 60.2±5.0 dyne/cm
Molar Volume: 508.2±5.0 cm3

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