ChemSpider 2D Image | (1R,3aS,3bS,5aR,6S,10aS,11aS,13aR)-3a,6,13a-Trimethyl-1-[(2R)-6-methyl-4-oxo-5-hepten-2-yl]-9-oxotetradecahydro-1H-cyclopenta[5,6]cyclopropa[1,8a]naphtho[1,2-d]oxepine-6-carboxylic acid | C30H44O5

(1R,3aS,3bS,5aR,6S,10aS,11aS,13aR)-3a,6,13a-Trimethyl-1-[(2R)-6-methyl-4-oxo-5-hepten-2-yl]-9-oxotetradecahydro-1H-cyclopenta[5,6]cyclopropa[1,8a]naphtho[1,2-d]oxepine-6-carboxylic acid

  • Molecular FormulaC30H44O5
  • Average mass484.667 Da
  • Monoisotopic mass484.318878 Da
  • ChemSpider ID31109642
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(1R,3aS,3bS,5aR,6S,10aS,11aS,13aR)-3a,6,13a-Trimethyl-1-[(2R)-6-methyl-4-oxo-5-hepten-2-yl]-9-oxotetradecahydro-1H-cyclopenta[5,6]cyclopropa[1,8a]naphtho[1,2-d]oxepin-6-carbonsäure [German] [ACD/IUPAC Name]
(1R,3aS,3bS,5aR,6S,10aS,11aS,13aR)-3a,6,13a-Trimethyl-1-[(2R)-6-methyl-4-oxo-5-hepten-2-yl]-9-oxotetradecahydro-1H-cyclopenta[5,6]cyclopropa[1,8a]naphtho[1,2-d]oxepine-6-carboxylic acid [ACD/IUPAC Name]
1H,11H-Cyclopenta[5,6]cyclopropa[1,8a]naphth[1,2-d]oxepin-6-carboxylic acid, 1-[(1R)-1,5-dimethyl-3-oxo-4-hexen-1-yl]tetradecahydro-3a,6,13a-trimethyl-9-oxo-, (1R,3aS,3bS,5aR,6S,10aS,11aS,13aR)- [ACD/Index Name]
Acide (1R,3aS,3bS,5aR,6S,10aS,11aS,13aR)-3a,6,13a-triméthyl-1-[(2R)-6-méthyl-4-oxo-5-heptén-2-yl]-9-oxotétradécahydro-1H-cyclopenta[5,6]cyclopropa[1,8a]naphto[1,2-d]oxépine-6-carboxylique [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 641.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 103.2±6.0 kJ/mol
Flash Point: 205.3±18.1 °C
Index of Refraction: 1.556
Molar Refractivity: 134.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.96
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 346.63
ACD/KOC (pH 5.5): 893.98
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 6.19
ACD/KOC (pH 7.4): 15.96
Polar Surface Area: 81 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 47.5±5.0 dyne/cm
Molar Volume: 416.8±5.0 cm3

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