ChemSpider 2D Image | Methyl (3E,3aS,5aR,6R,7R,9aR,9bS)-7-acetoxy-3-[(3E,6E,8E)-5,10-dimethoxy-6,10-dimethyl-3,6,8-undecatrien-2-ylidene]-3a,6,9a-trimethyl-2-oxododecahydro-1H-cyclopenta[a]naphthalene-6-carboxylate | C35H52O7

Methyl (3E,3aS,5aR,6R,7R,9aR,9bS)-7-acetoxy-3-[(3E,6E,8E)-5,10-dimethoxy-6,10-dimethyl-3,6,8-undecatrien-2-ylidene]-3a,6,9a-trimethyl-2-oxododecahydro-1H-cyclopenta[a]naphthalene-6-carboxylate

  • Molecular FormulaC35H52O7
  • Average mass584.783 Da
  • Monoisotopic mass584.371277 Da
  • ChemSpider ID29212684

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(3E,3aS,5aR,6R,7R,9aR,9bS)-7-Acétoxy-3-[(3E,6E,8E)-5,10-diméthoxy-6,10-diméthyl-3,6,8-undécatrién-2-ylidène]-3a,6,9a-triméthyl-2-oxododécahydro-1H-cyclopenta[a]naphtalène-6-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Benz[e]indene-6-carboxylic acid, 7-(acetyloxy)-3-[(2E,5E,7E)-4,9-dimethoxy-1,5,9-trimethyl-2,5,7-decatrien-1-ylidene]dodecahydro-3a,6,9a-trimethyl-2-oxo-, methyl ester, (3E,3aS,5aR,6R,7R,9aR,9bS)- [ACD/Index Name]
Methyl (3E,3aS,5aR,6R,7R,9aR,9bS)-7-acetoxy-3-[(3E,6E,8E)-5,10-dimethoxy-6,10-dimethyl-3,6,8-undecatrien-2-ylidene]-3a,6,9a-trimethyl-2-oxododecahydro-1H-cyclopenta[a]naphthalene-6-carboxylate [ACD/IUPAC Name]
Methyl-(3E,3aS,5aR,6R,7R,9aR,9bS)-7-acetoxy-3-[(3E,6E,8E)-5,10-dimethoxy-6,10-dimethyl-3,6,8-undecatrien-2-yliden]-3a,6,9a-trimethyl-2-oxododecahydro-1H-cyclopenta[a]naphthalin-6-carboxylat [German] [ACD/IUPAC Name]
globostellatic acid E methyl ester

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

Density: 1.1±0.1 g/cm3
Boiling Point: 636.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 259.8±31.5 °C
Index of Refraction: 1.526
Molar Refractivity: 164.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 5.31
ACD/LogD (pH 5.5): 5.95
ACD/BCF (pH 5.5): 19518.81
ACD/KOC (pH 5.5): 40991.41
ACD/LogD (pH 7.4): 5.95
ACD/BCF (pH 7.4): 19518.81
ACD/KOC (pH 7.4): 40991.41
Polar Surface Area: 88 Å2
Polarizability: 65.1±0.5 10-24cm3
Surface Tension: 41.5±5.0 dyne/cm
Molar Volume: 534.6±5.0 cm3

Click to predict properties on the Chemicalize site


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