ChemSpider 2D Image | (1R,3aS,4E,6Z,8S,8aS,9R,10R,11R,12R,12aS,13S,13aS)-8,9,13-Triacetoxy-13a-hydroxy-1,8a-dimethyl-5-{[(3-methylbutanoyl)oxy]methyl}-2-oxo-1,3a,8,8a,9,10,11,12a,13,13a-decahydro-2H-spiro[benzo[4,5]cyclode ca[1,2-b]furan-12,2'-oxirane]-10,11-diyl bis(3-methylbutanoate) | C41H58O16

(1R,3aS,4E,6Z,8S,8aS,9R,10R,11R,12R,12aS,13S,13aS)-8,9,13-Triacetoxy-13a-hydroxy-1,8a-dimethyl-5-{[(3-methylbutanoyl)oxy]methyl}-2-oxo-1,3a,8,8a,9,10,11,12a,13,13a-decahydro-2H-spiro[benzo[4,5]cyclode ca[1,2-b]furan-12,2'-oxirane]-10,11-diyl bis(3-methylbutanoate)

  • Molecular FormulaC41H58O16
  • Average mass806.890 Da
  • Monoisotopic mass806.372498 Da
  • ChemSpider ID35516894

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1R,3aS,4E,6Z,8S,8aS,9R,10R,11R,12R,12aS,13S,13aS)-8,9,13-Triacetoxy-13a-hydroxy-1,8a-dimethyl-5-{[(3-methylbutanoyl)oxy]methyl}-2-oxo-1,3a,8,8a,9,10,11,12a,13,13a-decahydro-2H-spiro[benzo[4,5]cyclode ca[1,2-b]furan-12,2'-oxirane]-10,11-diyl bis(3-methylbutanoate) [ACD/IUPAC Name]
Butanoic acid, 3-methyl-, (1R,3aS,4E,6Z,8S,8aS,9R,10R,11R,12R,12aS,13S,13aS)-8,9,13-tris(acetyloxy)-1,3a,8,8a,9,10,11,12a,13,13a-decahydro-13a-hydroxy-1,8a-dimethyl-5-[(3-methyl-1-oxobutoxy)methyl]-2- oxospiro[benzo[4,5]cyclodeca[1,2-b]furan-12(2H),2'-oxirane]-10,11-diyl ester [ACD/Index 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: 768.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 127.6±6.0 kJ/mol
Flash Point: 218.2±26.4 °C
Index of Refraction: 1.539
Molar Refractivity: 199.4±0.4 cm3
#H bond acceptors: 16
#H bond donors: 1
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1206.15
ACD/KOC (pH 5.5): 5588.13
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1205.96
ACD/KOC (pH 7.4): 5587.23
Polar Surface Area: 217 Å2
Polarizability: 79.0±0.5 10-24cm3
Surface Tension: 51.8±5.0 dyne/cm
Molar Volume: 636.8±5.0 cm3

Click to predict properties on the Chemicalize site


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