ChemSpider 2D Image | (2Z)-2-{3-[(3aR,4S,9S,9aR)-9-Acetoxy-1,8-dihydroxy-1,4,7-trimethyl-5,6-dioxo-2,3,3a,4,5,6,9,9a-octahydro-1H-cyclopenta[b]naphthalen-4-yl]propylidene}-6-methyl-5-heptenoic acid | C29H38O8

(2Z)-2-{3-[(3aR,4S,9S,9aR)-9-Acetoxy-1,8-dihydroxy-1,4,7-trimethyl-5,6-dioxo-2,3,3a,4,5,6,9,9a-octahydro-1H-cyclopenta[b]naphthalen-4-yl]propylidene}-6-methyl-5-heptenoic acid

  • Molecular FormulaC29H38O8
  • Average mass514.607 Da
  • Monoisotopic mass514.256653 Da
  • ChemSpider ID8895938

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(2Z)-2-{3-[(3aR,4S,9S,9aR)-9-Acetoxy-1,8-dihydroxy-1,4,7-trimethyl-5,6-dioxo-2,3,3a,4,5,6,9,9a-octahydro-1H-cyclopenta[b]naphthalen-4-yl]propylidene}-6-methyl-5-heptenoic acid [ACD/IUPAC Name]
(2Z)-2-{3-[(3aR,4S,9S,9aR)-9-Acetoxy-1,8-dihydroxy-1,4,7-trimethyl-5,6-dioxo-2,3,3a,4,5,6,9,9a-octahydro-1H-cyclopenta[b]naphthalin-4-yl]propyliden}-6-methyl-5-heptensäure [German] [ACD/IUPAC Name]
5-Heptenoic acid, 2-[3-[(3aR,4S,9S,9aR)-9-(acetyloxy)-2,3,3a,4,5,6,9,9a-octahydro-1,8-dihydroxy-1,4,7-trimethyl-5,6-dioxo-1H-benz[f]inden-4-yl]propylidene]-6-methyl-, (2Z)- [ACD/Index Name]
Acide (2Z)-2-{3-[(3aR,4S,9S,9aR)-9-acétoxy-1,8-dihydroxy-1,4,7-triméthyl-5,6-dioxo-2,3,3a,4,5,6,9,9a-octahydro-1H-cyclopenta[b]naphtalén-4-yl]propylidène}-6-méthyl-5-hepténoïque [French] [ACD/IUPAC 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: 658.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 111.0±6.0 kJ/mol
Flash Point: 210.7±25.0 °C
Index of Refraction: 1.579
Molar Refractivity: 135.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 17.68
ACD/KOC (pH 5.5): 84.87
ACD/LogD (pH 7.4): -0.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 138 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 406.9±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement