ChemSpider 2D Image | 4,4'-{[(1S,4R,5R,9R,10R,12R,13R,14S,17S,18R)-20-Isopropyl-5-(methoxycarbonyl)-5,9-dimethylpentacyclo[10.6.2.0~1,10~.0~4,9~.0~13,18~]icos-19-ene-14,17-diyl]bis(oxy)}bis(4-oxobutanoic acid) | C35H50O10

4,4'-{[(1S,4R,5R,9R,10R,12R,13R,14S,17S,18R)-20-Isopropyl-5-(methoxycarbonyl)-5,9-dimethylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-14,17-diyl]bis(oxy)}bis(4-oxobutanoic acid)

  • Molecular FormulaC35H50O10
  • Average mass630.766 Da
  • Monoisotopic mass630.340393 Da
  • ChemSpider ID59007537

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

4,4'-{[(1S,4R,5R,9R,10R,12R,13R,14S,17S,18R)-20-Isopropyl-5-(methoxycarbonyl)-5,9-dimethylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-en-14,17-diyl]bis(oxy)}bis(4-oxobutansäure) [German] [ACD/IUPAC Name]
4,4'-{[(1S,4R,5R,9R,10R,12R,13R,14S,17S,18R)-20-Isopropyl-5-(methoxycarbonyl)-5,9-dimethylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-14,17-diyl]bis(oxy)}bis(4-oxobutanoic acid) [ACD/IUPAC Name]
Acide 4,4'-{[(1S,4R,5R,9R,10R,12R,13R,14S,17S,18R)-20-isopropyl-5-(méthoxycarbonyl)-5,9-diméthylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ène-14,17-diyl]bis(oxy)}bis(4-oxobutanoïque) [French] [ACD/IUPAC Name]
Butanedioic acid, 1,1'-[(1S,4S,4aR,4bS,6aR,7R,10aR,10bR,12R,12aR)-2,3,4,4a,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-7-(methoxycarbonyl)-7,10a-dimethyl-13-(1-methylethyl)-1H-4b,12-ethenochrysene -1,4-diyl] ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 736.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 117.0±6.0 kJ/mol
Flash Point: 225.2±26.4 °C
Index of Refraction: 1.561
Molar Refractivity: 162.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 6.60
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 374.67
ACD/KOC (pH 5.5): 548.15
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 1.33
ACD/KOC (pH 7.4): 1.94
Polar Surface Area: 154 Å2
Polarizability: 64.3±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 501.3±5.0 cm3

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