ChemSpider 2D Image | (2E,4E,6E,8E,10Z)-10-[(3aS,5aS,7S,9aS,9bS)-7-(Methoxycarbonyl)-3a,6,6,9a-tetramethyl-2-oxododecahydro-3H-cyclopenta[a]naphthalen-3-ylidene]-2,6-dimethyl-2,4,6,8-undecatetraenoic acid | C32H44O5

(2E,4E,6E,8E,10Z)-10-[(3aS,5aS,7S,9aS,9bS)-7-(Methoxycarbonyl)-3a,6,6,9a-tetramethyl-2-oxododecahydro-3H-cyclopenta[a]naphthalen-3-ylidene]-2,6-dimethyl-2,4,6,8-undecatetraenoic acid

  • Molecular FormulaC32H44O5
  • Average mass508.689 Da
  • Monoisotopic mass508.318878 Da
  • ChemSpider ID24690206

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2E,4E,6E,8E,10Z)-10-[(3aS,5aS,7S,9aS,9bS)-7-(Methoxycarbonyl)-3a,6,6,9a-tetramethyl-2-oxododecahydro-3H-cyclopenta[a]naphthalen-3-ylidene]-2,6-dimethyl-2,4,6,8-undecatetraenoic acid [ACD/IUPAC Name]
(2E,4E,6E,8E,10Z)-10-[(3aS,5aS,7S,9aS,9bS)-7-(Methoxycarbonyl)-3a,6,6,9a-tetramethyl-2-oxododecahydro-3H-cyclopenta[a]naphthalin-3-yliden]-2,6-dimethyl-2,4,6,8-undecatetraensäure [German] [ACD/IUPAC Name]
1H-Benz[e]indene-7-carboxylic acid, 3-[(2E,4E,6E,8E)-9-carboxy-1,5-dimethyl-2,4,6,8-decatetraen-1-ylidene]dodecahydro-3a,6,6,9a-tetramethyl-2-oxo-, 7-methyl ester, (3Z,3aS,5aS,7S,9aS,9bS)- [ACD/Index Name]
Acide (2E,4E,6E,8E,10Z)-10-[(3aS,5aS,7S,9aS,9bS)-7-(méthoxycarbonyl)-3a,6,6,9a-tétraméthyl-2-oxododécahydro-3H-cyclopenta[a]naphtalén-3-ylidène]-2,6-diméthyl-2,4,6,8-undécatétraénoïque [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL457369/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 647.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 104.2±6.0 kJ/mol
Flash Point: 202.0±25.0 °C
Index of Refraction: 1.537
Molar Refractivity: 147.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 7.16
ACD/LogD (pH 5.5): 6.00
ACD/BCF (pH 5.5): 13167.87
ACD/KOC (pH 5.5): 17435.91
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 208.16
ACD/KOC (pH 7.4): 275.64
Polar Surface Area: 81 Å2
Polarizability: 58.3±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 470.3±3.0 cm3

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