ChemSpider 2D Image | (1S,3R,4aR,6aR,12aS,12bS)-1,4a,12a-Trihydroxy-9-(4-methoxyphenyl)-4,4,6a,12b-tetramethyl-11-oxo-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-3-yl acetate | C29H36O9

(1S,3R,4aR,6aR,12aS,12bS)-1,4a,12a-Trihydroxy-9-(4-methoxyphenyl)-4,4,6a,12b-tetramethyl-11-oxo-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-3-yl acetate

  • Molecular FormulaC29H36O9
  • Average mass528.591 Da
  • Monoisotopic mass528.235962 Da
  • ChemSpider ID8896264

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,3R,4aR,6aR,12aS,12bS)-1,4a,12a-Trihydroxy-9-(4-methoxyphenyl)-4,4,6a,12b-tetramethyl-11-oxo-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-3-yl acetate [ACD/IUPAC Name]
(1S,3R,4aR,6aR,12aS,12bS)-1,4a,12a-Trihydroxy-9-(4-methoxyphenyl)-4,4,6a,12b-tetramethyl-11-oxo-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-3-yl-acetat [German] [ACD/IUPAC Name]
2H,11H-Naphtho[2,1-b]pyrano[3,4-e]pyran-11-one, 3-(acetyloxy)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-1,4a,12a-trihydroxy-9-(4-methoxyphenyl)-4,4,6a,12b-tetramethyl-, (1S,3R,4aR,6aR,12aS,12bS)- [ACD/Index Name]
Acétate de (1S,3R,4aR,6aR,12aS,12bS)-1,4a,12a-trihydroxy-9-(4-méthoxyphényl)-4,4,6a,12b-tétraméthyl-11-oxo-1,3,4,4a,5,6,6a,12,12a,12b-décahydro-2H,11H-benzo[f]pyrano[4,3-b]chromén-3-yle [French] [ACD/IUPAC Name]
Arisugacin H

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

Density: 1.4±0.1 g/cm3
Boiling Point: 668.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 103.2±3.0 kJ/mol
Flash Point: 216.4±25.0 °C
Index of Refraction: 1.618
Molar Refractivity: 136.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 97.15
ACD/KOC (pH 5.5): 920.93
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 97.15
ACD/KOC (pH 7.4): 920.92
Polar Surface Area: 132 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 62.0±5.0 dyne/cm
Molar Volume: 388.2±5.0 cm3

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