ChemSpider 2D Image | Chlorajaponol, (rel)- | C41H48O13

Chlorajaponol, (rel)-

  • Molecular FormulaC41H48O13
  • Average mass748.812 Da
  • Monoisotopic mass748.309509 Da
  • ChemSpider ID35518356

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 12 defined stereocentres

More details:

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

[(1aR,1bS,2R,4Z,4aR,4bS,9S,9aS,10aR,10bS,10cS,11bS)-2,9-Dihydroxy-4-(1-methoxy-1-oxo-2-propanyliden)-1b,10b-dimethyl-9-({[(2E)-2-methyl-2-butenoyl]oxy}methyl)-3,6-dioxo-1,1a,1b,2,3,4,4a,6,8,8a,9,9a,10 ,10a,10b,10c,11,11b-octadecahydrocyclopropa[4,5]cyclopropa[4',5']cyclopenta[1',2':7,8]acephenanthryleno[10a,10-b]furan-7-yl]methyl-methyl-succinat [German] [ACD/IUPAC Name]
[(1aR,1bS,2R,4Z,4aR,4bS,9S,9aS,10aR,10bS,10cS,11bS)-2,9-Dihydroxy-4-(1-methoxy-1-oxo-2-propanylidene)-1b,10b-dimethyl-9-({[(2E)-2-methyl-2-butenoyl]oxy}methyl)-3,6-dioxo-1,1a,1b,2,3,4,4a,6,8,8a,9,9a,1 0,10a,10b,10c,11,11b-octadecahydrocyclopropa[4,5]cyclopropa[4',5']cyclopenta[1',2':7,8]acephenanthryleno[10a,10-b]furan-7-yl]methyl methyl succinate [ACD/IUPAC Name]
Butanedioic acid, methyl [(1aR,1bS,2R,4Z,4aR,4bS,9S,9aS,10aR,10bS,10cS,11bS)-1,1a,1b,2,3,4,4a,6,8,8a,9,9a,10,10a,10b,10c,11,11b-octadecahydro-2,9-dihydroxy-4-(2-methoxy-1-methyl-2-oxoethylidene)-1b,10 b-dimethyl-9-[[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]methyl]-3,6-dioxocyclopropa[4,5]cyclopropa[4',5']cyclopent[1',2':7,8]acephenanthryleno[10a,10-b]furan-7-yl]methyl ester [ACD/Index Name]
Chlorajaponol, (rel)-
Succinate de [(1aR,1bS,2R,4Z,4aR,4bS,9S,9aS,10aR,10bS,10cS,11bS)-2,9-dihydroxy-4-(1-méthoxy-1-oxo-2-propanylidène)-1b,10b-diméthyl-9-({[(2E)-2-méthyl-2-butenoyl]oxy}méthyl)-3,6-dioxo-1,1a,1b,2,3,4,4a, 6,8,8a,9,9a,10,10a,10b,10c,11,11b-octadécahydrocyclopropa[4,5]cyclopropa[4',5']cyclopenta[1',2':7,8]acéphénanthryléno[10a,10-b]furan-7-yl]méthyle et de méthyle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 878.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 145.0±6.0 kJ/mol
Flash Point: 266.8±27.8 °C
Index of Refraction: 1.621
Molar Refractivity: 185.9±0.4 cm3
#H bond acceptors: 13
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 564.84
ACD/KOC (pH 5.5): 3246.64
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 564.84
ACD/KOC (pH 7.4): 3246.59
Polar Surface Area: 189 Å2
Polarizability: 73.7±0.5 10-24cm3
Surface Tension: 64.1±5.0 dyne/cm
Molar Volume: 528.9±5.0 cm3

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