ChemSpider 2D Image | Methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetoxy-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-dimethoxytetrahydro-3-furanyl]-6a,10b-dimethyl-4,10-dioxododecahydro-2H-benzo[f]isochromene-7-carboxylate | C25H36O12

Methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetoxy-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-dimethoxytetrahydro-3-furanyl]-6a,10b-dimethyl-4,10-dioxododecahydro-2H-benzo[f]isochromene-7-carboxylate

  • Molecular FormulaC25H36O12
  • Average mass528.546 Da
  • Monoisotopic mass528.220703 Da
  • ChemSpider ID9389750
  • defined stereocentres - 11 of 11 defined stereocentres


More details:






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

(2S,4aR,6aR,7R,9S,10aS,10bR)-9-Acétoxy-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-diméthoxytétrahydro-3-furanyl]-6a,10b-diméthyl-4,10-dioxododécahydro-2H-benzo[f]isochromène-7-carboxylate de méthyle [French] [ACD/IUPAC Name]
2H-Naphtho[2,1-c]pyran-7-carboxylic acid, 9-(acetyloxy)dodecahydro-6a,10b-dimethyl-4,10-dioxo-2-[(2S,3S,4S,5R)-tetrahydro-3,4-dihydroxy-2,5-dimethoxy-3-furanyl]-, methyl ester, (2S,4aR,6aR,7R,9S,10aS, 10bR)- [ACD/Index Name]
Methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetoxy-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-dimethoxytetrahydro-3-furanyl]-6a,10b-dimethyl-4,10-dioxododecahydro-2H-benzo[f]isochromene-7-carboxylate [ACD/IUPAC Name]
Methyl-(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetoxy-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-dimethoxytetrahydro-3-furanyl]-6a,10b-dimethyl-4,10-dioxododecahydro-2H-benzo[f]isochromen-7-carboxylat [German] [ACD/IUPAC Name]
salvinicin B

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 664.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 111.8±6.0 kJ/mol
Flash Point: 217.7±25.0 °C
Index of Refraction: 1.550
Molar Refractivity: 123.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 4.71
ACD/KOC (pH 5.5): 105.49
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.71
ACD/KOC (pH 7.4): 105.48
Polar Surface Area: 164 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 56.7±5.0 dyne/cm
Molar Volume: 387.4±5.0 cm3

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