ChemSpider 2D Image | Dimethyl (3R,5S,5aS,8S,8aR,8bS,8cR,9S,11S,11aR,12aS,12bR,12cR)-3-acetoxy-8,8c,9-trihydroxy-8b,11a-dimethyl-5-{[(2E)-2-methyl-2-butenoyl]oxy}-11-(2-oxo-2,5-dihydro-3-furanyl)dodecahydro-2H,3H-cyclopent a[b]difuro[2',3',4':4,5;4'',3'':1,8a]naphtho[2,3-d]furan-2a,8(8cH)-dicarboxylate | C35H44O16

Dimethyl (3R,5S,5aS,8S,8aR,8bS,8cR,9S,11S,11aR,12aS,12bR,12cR)-3-acetoxy-8,8c,9-trihydroxy-8b,11a-dimethyl-5-{[(2E)-2-methyl-2-butenoyl]oxy}-11-(2-oxo-2,5-dihydro-3-furanyl)dodecahydro-2H,3H-cyclopent a[b]difuro[2',3',4':4,5;4'',3'':1,8a]naphtho[2,3-d]furan-2a,8(8cH)-dicarboxylate

  • Molecular FormulaC35H44O16
  • Average mass720.714 Da
  • Monoisotopic mass720.262939 Da
  • ChemSpider ID31147430

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(3R,5S,5aS,8S,8aR,8bS,8cR,9S,11S,11aR,12aS,12bR,12cR)-3-Acétoxy-8,8c,9-trihydroxy-8b,11a-diméthyl-5-{[(2E)-2-méthyl-2-butenoyl]oxy}-11-(2-oxo-2,5-dihydro-3-furanyl)dodécahydro-2H,3H-cyclopenta[b]difur o[2',3',4':4,5;4'',3'':1,8a]naphto[2,3-d]furane-2a,8(8cH)-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
2H,3H,6H-Cyclopenta[d']naphtho[1,8a-c:3,2-b':4,5-b''c'']trifuran-2a,8(8cH)-dicarboxylic acid, 3-(acetyloxy)-11-(2,5-dihydro-2-oxo-3-furanyl)dodecahydro-8,8c,9-trihydroxy-8b,11a-dimethyl-5-[[(2E)-2-met hyl-1-oxo-2-buten-1-yl]oxy]-, dimethyl ester, (3R,5S,5aS,8S,8aR,8bS,8cR,9S,11S,11aR,12aS,12bR,12cR)- [ACD/Index Name]
Dimethyl (3R,5S,5aS,8S,8aR,8bS,8cR,9S,11S,11aR,12aS,12bR,12cR)-3-acetoxy-8,8c,9-trihydroxy-8b,11a-dimethyl-5-{[(2E)-2-methyl-2-butenoyl]oxy}-11-(2-oxo-2,5-dihydro-3-furanyl)dodecahydro-2H,3H-cyclopent a[b]difuro[2',3',4':4,5;4'',3'':1,8a]naphtho[2,3-d]furan-2a,8(8cH)-dicarboxylate [ACD/IUPAC Name]
Dimethyl-(3R,5S,5aS,8S,8aR,8bS,8cR,9S,11S,11aR,12aS,12bR,12cR)-3-acetoxy-8,8c,9-trihydroxy-8b,11a-dimethyl-5-{[(2E)-2-methyl-2-butenoyl]oxy}-11-(2-oxo-2,5-dihydro-3-furanyl)dodecahydro-2H,3H-cyclopent a[b]difuro[2',3',4':4,5;4'',3'':1,8a]naphtho[2,3-d]furan-2a,8(8cH)-dicarboxylat [German] [ACD/IUPAC 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: 796.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.4 mmHg at 25°C
Enthalpy of Vaporization: 132.0±6.0 kJ/mol
Flash Point: 245.4±26.4 °C
Index of Refraction: 1.611
Molar Refractivity: 168.2±0.4 cm3
#H bond acceptors: 16
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.26
ACD/KOC (pH 5.5): 221.37
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.19
ACD/KOC (pH 7.4): 220.15
Polar Surface Area: 220 Å2
Polarizability: 66.7±0.5 10-24cm3
Surface Tension: 68.6±5.0 dyne/cm
Molar Volume: 484.7±5.0 cm3

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