ChemSpider 2D Image | 4,4'-{[(4S,5aS,5bR,8S,9R,9aR,10aS,11aS)-5b,8-Dihydroxy-8-isopropyl-5a-methyl-3-oxo-3,4,5,5a,5b,8,9,10a,11,11a-decahydro-1H-oxireno[8a,9]phenanthro[1,2-c]furan-4,9-diyl]bis(oxy)}bis(4-oxobutanoic acid) | C28H34O13

4,4'-{[(4S,5aS,5bR,8S,9R,9aR,10aS,11aS)-5b,8-Dihydroxy-8-isopropyl-5a-methyl-3-oxo-3,4,5,5a,5b,8,9,10a,11,11a-decahydro-1H-oxireno[8a,9]phenanthro[1,2-c]furan-4,9-diyl]bis(oxy)}bis(4-oxobutanoic acid)

  • Molecular FormulaC28H34O13
  • Average mass578.562 Da
  • Monoisotopic mass578.199951 Da
  • ChemSpider ID8135512

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

4,4'-{[(4S,5aS,5bR,8S,9R,9aR,10aS,11aS)-5b,8-Dihydroxy-8-isopropyl-5a-methyl-3-oxo-3,4,5,5a,5b,8,9,10a,11,11a-decahydro-1H-oxireno[8a,9]phenanthro[1,2-c]furan-4,9-diyl]bis(oxy)}bis(4-oxobutanoic acid) [ACD/IUPAC Name]
4,4'-{[(4S,5aS,5bR,8S,9R,9aR,10aS,11aS)-5b,8-Dihydroxy-8-isopropyl-5a-methyl-3-oxo-3,4,5,5a,5b,8,9,10a,11,11a-decahydro-1H-oxireno[8a,9]phenanthro[1,2-c]furan-4,9-diyl]bis(oxy)}bis(4-oxobutansäure) [German] [ACD/IUPAC Name]
Acide 4,4'-{[(4S,5aS,5bR,8S,9R,9aR,10aS,11aS)-5b,8-dihydroxy-8-isopropyl-5a-méthyl-3-oxo-3,4,5,5a,5b,8,9,10a,11,11a-décahydro-1H-oxiréno[8a,9]phénanthro[1,2-c]furane-4,9-diyl]bis(oxy)}bis(4-oxobutanoï que) [French] [ACD/IUPAC Name]
Butanedioic acid, 1,1'-[(4S,5aS,5bR,8S,9R,9aR,10aS,11aS)-3,4,5,5a,5b,8,9,10a,11,11a-decahydro-5b,8-dihydroxy-5a-methyl-8-(1-methylethyl)-3-oxo-1H-oxireno[8a,9]phenanthro[1,2-c]furan-4,9-diyl] ester [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 845.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 139.7±6.0 kJ/mol
Flash Point: 278.8±27.8 °C
Index of Refraction: 1.624
Molar Refractivity: 134.5±0.4 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: -0.21
ACD/LogD (pH 5.5): -1.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 206 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 75.3±5.0 dyne/cm
Molar Volume: 381.0±5.0 cm3

Click to predict properties on the Chemicalize site


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