ChemSpider 2D Image | cochlate A | C28H40O6

cochlate A

  • Molecular FormulaC28H40O6
  • Average mass472.614 Da
  • Monoisotopic mass472.282501 Da
  • ChemSpider ID32033782

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

Featured data source
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2,4-Methano-2H-indeno[4,5-d]oxepin-8-butanoic acid, 4-(2-carboxyethyl)-1,4,5,6,7,7a,8,9,10,10a-decahydro-γ,7a,10a-trimethyl-11-(1-methylethenyl)-6-oxo-, α-methyl ester, (γR,2R,7aR,8R,10aR,
 11R)- [ACD/Index Name]
3-[(1R,4R,7R,8R,15R)-15-Isopropenyl-7-[(2R)-5-methoxy-5-oxo-2-pentanyl]-4,8-dimethyl-10-oxo-14-oxatetracyclo[11.1.1.03,11.04,8]pentadec-3(11)-en-13-yl]propanoic acid [ACD/IUPAC Name]
3-[(1R,4R,7R,8R,15R)-15-Isopropenyl-7-[(2R)-5-methoxy-5-oxo-2-pentanyl]-4,8-dimethyl-10-oxo-14-oxatetracyclo[11.1.1.03,11.04,8]pentadec-3(11)-en-13-yl]propansäure [German] [ACD/IUPAC Name]
Acide 3-[(1R,4R,7R,8R,15R)-15-isopropényl-7-[(2R)-5-méthoxy-5-oxo-2-pentanyl]-4,8-diméthyl-10-oxo-14-oxatétracyclo[11.1.1.03,11.04,8]pentadéc-3(11)-én-13-yl]propanoïque [French] [ACD/IUPAC Name]
cochlate A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 609.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 98.9±6.0 kJ/mol
Flash Point: 196.1±25.0 °C
Index of Refraction: 1.546
Molar Refractivity: 127.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 188.13
ACD/KOC (pH 5.5): 851.78
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 2.99
ACD/KOC (pH 7.4): 13.53
Polar Surface Area: 90 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 46.4±5.0 dyne/cm
Molar Volume: 403.6±5.0 cm3

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