ChemSpider 2D Image | [(3S,4R,4aR,6S,6aS,12bS)-3-Acetoxy-6-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(3-pyridinyl)-1,3,4,4a,5,6,6a,12b-octahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-4-yl]methyl acetate | C29H33NO8

[(3S,4R,4aR,6S,6aS,12bS)-3-Acetoxy-6-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(3-pyridinyl)-1,3,4,4a,5,6,6a,12b-octahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-4-yl]methyl acetate

  • Molecular FormulaC29H33NO8
  • Average mass523.574 Da
  • Monoisotopic mass523.220642 Da
  • ChemSpider ID35516826

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

[(3S,4R,4aR,6S,6aS,12bS)-3-Acetoxy-6-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(3-pyridinyl)-1,3,4,4a,5,6,6a,12b-octahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-4-yl]methyl acetate [ACD/IUPAC Name]
[(3S,4R,4aR,6S,6aS,12bS)-3-Acetoxy-6-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(3-pyridinyl)-1,3,4,4a,5,6,6a,12b-octahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-4-yl]methyl-acetat [German] [ACD/IUPAC Name]
2H,11H-Naphtho[2,1-b]pyrano[3,4-e]pyran-11-one, 3-(acetyloxy)-4-[(acetyloxy)methyl]-1,3,4,4a,5,6,6a,12b-octahydro-6-hydroxy-4,6a,12b-trimethyl-9-(3-pyridinyl)-, (3S,4R,4aR,6S,6aS,12bS)- [ACD/Index Name]
Acétate de [(3S,4R,4aR,6S,6aS,12bS)-3-acétoxy-6-hydroxy-4,6a,12b-triméthyl-11-oxo-9-(3-pyridinyl)-1,3,4,4a,5,6,6a,12b-octahydro-2H,11H-benzo[f]pyrano[4,3-b]chromén-4-yl]méthyle [French] [ACD/IUPAC 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: 678.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.6±3.0 kJ/mol
Flash Point: 364.0±31.5 °C
Index of Refraction: 1.604
Molar Refractivity: 135.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 188.31
ACD/KOC (pH 5.5): 1370.00
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 245.57
ACD/KOC (pH 7.4): 1786.54
Polar Surface Area: 121 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 58.7±5.0 dyne/cm
Molar Volume: 392.9±5.0 cm3

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