Found 15 results

Search term: MF = 'C_{36}H_{50}O_{14}'
ChemSpider 2D Image | (1R,3aS,4E,6Z,8S,8aR,9S,11R,12R,12aS,13S,13aS)-8,11,13-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]cyclodeca[ 1,2-b]furan-12,2'-oxiran]-9-yl 3-methylbutanoate | C36H50O14

(1R,3aS,4E,6Z,8S,8aR,9S,11R,12R,12aS,13S,13aS)-8,11,13-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]cyclodeca[ 1,2-b]furan-12,2'-oxiran]-9-yl 3-methylbutanoate

  • Molecular FormulaC36H50O14
  • Average mass706.774 Da
  • Monoisotopic mass706.320068 Da
  • ChemSpider ID29214372

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1R,3aS,4E,6Z,8S,8aR,9S,11R,12R,12aS,13S,13aS)-8,11,13-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]cyclodeca[ 1,2-b]furan-12,2'-oxiran]-9-yl 3-methylbutanoate [ACD/IUPAC Name]
Butanoic acid, 3-methyl-, (1R,3aS,4E,6Z,8S,8aR,9S,11R,12R,12aS,13S,13aS)-8,11,13-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-oxo spiro[benzo[4,5]cyclodeca[1,2-b]furan-12(2H),2'-oxiran]-9-yl ester [ACD/Index Name]
dichotellide P
gemmacolide AS

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

Density: 1.3±0.1 g/cm3
Boiling Point: 723.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.3 mmHg at 25°C
Enthalpy of Vaporization: 120.7±6.0 kJ/mol
Flash Point: 213.8±26.4 °C
Index of Refraction: 1.543
Molar Refractivity: 174.4±0.4 cm3
#H bond acceptors: 14
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 177.44
ACD/KOC (pH 5.5): 1417.37
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 177.42
ACD/KOC (pH 7.4): 1417.20
Polar Surface Area: 191 Å2
Polarizability: 69.1±0.5 10-24cm3
Surface Tension: 52.2±5.0 dyne/cm
Molar Volume: 553.1±5.0 cm3

Click to predict properties on the Chemicalize site


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