ChemSpider 2D Image | (3R,3aR,5aS,6R,7S,9aR,9bS)-3-[(2R)-4-Carboxy-2-butanyl]-6-(2-carboxyethyl)-3a,6-dimethyl-4,9-dioxododecahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid | C24H34O8

(3R,3aR,5aS,6R,7S,9aR,9bS)-3-[(2R)-4-Carboxy-2-butanyl]-6-(2-carboxyethyl)-3a,6-dimethyl-4,9-dioxododecahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid

  • Molecular FormulaC24H34O8
  • Average mass450.522 Da
  • Monoisotopic mass450.225372 Da
  • ChemSpider ID62987366

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3R,3aR,5aS,6R,7S,9aR,9bS)-3-[(2R)-4-Carboxy-2-butanyl]-6-(2-carboxyethyl)-3a,6-dimethyl-4,9-dioxododecahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid [ACD/IUPAC Name]
(3R,3aR,5aS,6R,7S,9aR,9bS)-3-[(2R)-4-Carboxy-2-butanyl]-6-(2-carboxyethyl)-3a,6-dimethyl-4,9-dioxododecahydro-1H-cyclopenta[a]naphthalin-7-carbonsäure [German] [ACD/IUPAC Name]
1H-Benz[e]indene-3-butanoic acid, 7-carboxy-6-(2-carboxyethyl)dodecahydro-γ,3a,6-trimethyl-4,9-dioxo-, (γR,3R,3aR,5aS,6R,7S,9aR,9bS)- [ACD/Index Name]
Acide (3R,3aR,5aS,6R,7S,9aR,9bS)-3-[(2R)-4-carboxy-2-butanyl]-6-(2-carboxyéthyl)-3a,6-diméthyl-4,9-dioxododécahydro-1H-cyclopenta[a]naphtalène-7-carboxylique [French] [ACD/IUPAC Name]
474-23-7 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 689.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 110.2±6.0 kJ/mol
Flash Point: 384.9±28.0 °C
Index of Refraction: 1.535
Molar Refractivity: 111.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): -1.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 146 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 359.5±3.0 cm3

Click to predict properties on the Chemicalize site


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