ChemSpider 2D Image | (2E,6R)-6-[(3R,3aR,5aS,6S,7Z,9aR,9bS)-6-(2-Carboxyethyl)-7-(1-carboxyethylidene)-3a,5a,9b-trimethyldodecahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methyl-2-heptenoic acid | C30H46O6

(2E,6R)-6-[(3R,3aR,5aS,6S,7Z,9aR,9bS)-6-(2-Carboxyethyl)-7-(1-carboxyethylidene)-3a,5a,9b-trimethyldodecahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methyl-2-heptenoic acid

  • Molecular FormulaC30H46O6
  • Average mass502.683 Da
  • Monoisotopic mass502.329437 Da
  • ChemSpider ID34500610

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2E,6R)-6-[(3R,3aR,5aS,6S,7Z,9aR,9bS)-6-(2-Carboxyethyl)-7-(1-carboxyethyliden)-3a,5a,9b-trimethyldodecahydro-1H-cyclopenta[a]naphthalin-3-yl]-2-methyl-2-heptensäure [German] [ACD/IUPAC Name]
(2E,6R)-6-[(3R,3aR,5aS,6S,7Z,9aR,9bS)-6-(2-Carboxyethyl)-7-(1-carboxyethylidene)-3a,5a,9b-trimethyldodecahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methyl-2-heptenoic acid [ACD/IUPAC Name]
1H-Benz[e]indene-6-propanoic acid, 7-(1-carboxyethylidene)-3-[(1R,4E)-5-carboxy-1-methyl-4-hexen-1-yl]dodecahydro-3a,5a,9b-trimethyl-, (3R,3aR,5aS,6S,7Z,9aR,9bS)- [ACD/Index Name]
Acide (2E,6R)-6-[(3R,3aR,5aS,6S,7Z,9aR,9bS)-6-(2-carboxyéthyl)-7-(1-carboxyéthylidène)-3a,5a,9b-triméthyldodécahydro-1H-cyclopenta[a]naphtalén-3-yl]-2-méthyl-2-hepténoïque [French] [ACD/IUPAC Name]
3,4-Secocucurbita-4,24-diene-3,26,29-trioic acid
3,4-Secocucurbita-4,24-diene-3,26,29-trioicacid
329975-47-5 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 669.2±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 107.2±6.0 kJ/mol
Flash Point: 372.5±18.3 °C
Index of Refraction: 1.537
Molar Refractivity: 138.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 8.45
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 533.43
ACD/KOC (pH 5.5): 486.93
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 112 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 444.8±3.0 cm3

Click to predict properties on the Chemicalize site


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