ChemSpider 2D Image | metaseglyptorin A | C32H54O3

metaseglyptorin A

  • Molecular FormulaC32H54O3
  • Average mass486.769 Da
  • Monoisotopic mass486.407288 Da
  • ChemSpider ID26392852

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

1H-Cyclopenta[a]cyclopropa[e]naphthalene-6a(7H)-propanoic acid, 1-[(1R)-4-ethyl-1,5-dimethyl-5-hexen-1-yl]decahydro-6-(1-hydroxy-1-methylethyl)-3a,9a-dimethyl-, (1R,3aS,3bS,6R,6aR,7aS,9aR)- [ACD/Index Name]
3-[(1R,3aS,3bS,6R,6aR,7aS,9aR)-1-[(2R)-5-Ethyl-6-methyl-6-hepten-2-yl]-6-(2-hydroxy-2-propanyl)-3a,9a-dimethyldecahydro-1H-cyclopenta[a]cyclopropa[e]naphthalen-6a(7H)-yl]propanoic acid [ACD/IUPAC Name]
3-[(1R,3aS,3bS,6R,6aR,7aS,9aR)-1-[(2R)-5-Ethyl-6-methyl-6-hepten-2-yl]-6-(2-hydroxy-2-propanyl)-3a,9a-dimethyldecahydro-1H-cyclopenta[a]cyclopropa[e]naphthalin-6a(7H)-yl]propansäure [German] [ACD/IUPAC Name]
Acide 3-[(1R,3aS,3bS,6R,6aR,7aS,9aR)-1-[(2R)-5-éthyl-6-méthyl-6-heptén-2-yl]-6-(2-hydroxy-2-propanyl)-3a,9a-diméthyldécahydro-1H-cyclopenta[a]cyclopropa[e]naphtalén-6a(7H)-yl]propanoïque [French] [ACD/IUPAC Name]
metaseglyptorin A
3,4-secocycloarta-4-hydroxy-24-ethyl-25-en-3-oic acid

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

Density: 1.0±0.1 g/cm3
Boiling Point: 576.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.1±6.0 kJ/mol
Flash Point: 316.3±19.1 °C
Index of Refraction: 1.531
Molar Refractivity: 144.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 9.73
ACD/LogD (pH 5.5): 8.20
ACD/BCF (pH 5.5): 644749.50
ACD/KOC (pH 5.5): 298400.56
ACD/LogD (pH 7.4): 6.40
ACD/BCF (pH 7.4): 10353.68
ACD/KOC (pH 7.4): 4791.85
Polar Surface Area: 58 Å2
Polarizability: 57.4±0.5 10-24cm3
Surface Tension: 41.8±5.0 dyne/cm
Molar Volume: 468.0±5.0 cm3

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