ChemSpider 2D Image | (1R,3aS,3bR,5aS,6aR,7aS,9R,11aR,12aR,13aS,13bS,15aR)-3a,11a-Dihydroxy-9,13a,15a-trimethyl-1-(5-oxo-2,5-dihydro-3-furanyl)icosahydro-1H,11H-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-11-o ne | C29H40O8

(1R,3aS,3bR,5aS,6aR,7aS,9R,11aR,12aR,13aS,13bS,15aR)-3a,11a-Dihydroxy-9,13a,15a-trimethyl-1-(5-oxo-2,5-dihydro-3-furanyl)icosahydro-1H,11H-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-11-o ne

  • Molecular FormulaC29H40O8
  • Average mass516.623 Da
  • Monoisotopic mass516.272339 Da
  • ChemSpider ID9561689

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

Featured data source
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(1R,3aS,3bR,5aS,6aR,7aS,9R,11aR,12aR,13aS,13bS,15aR)-3a,11a-Dihydroxy-9,13a,15a-trimethyl-1-(5-oxo-2,5-dihydro-3-furanyl)icosahydro-1H,11H-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-11-o n [German] [ACD/IUPAC Name]
(1R,3aS,3bR,5aS,6aR,7aS,9R,11aR,12aR,13aS,13bS,15aR)-3a,11a-Dihydroxy-9,13a,15a-trimethyl-1-(5-oxo-2,5-dihydro-3-furanyl)icosahydro-1H,11H-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-11-o ne [ACD/IUPAC Name]
(1R,3aS,3bR,5aS,6aR,7aS,9R,11aR,12aR,13aS,13bS,15aR)-3a,11a-Dihydroxy-9,13a,15a-triméthyl-1-(5-oxo-2,5-dihydro-3-furanyl)icosahydro-1H,11H-cyclopenta[7,8]phénanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-11-o ne [French] [ACD/IUPAC Name]
1H,11H-Cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-11-one, 1-(2,5-dihydro-5-oxo-3-furanyl)eicosahydro-3a,11a-dihydroxy-9,13a,15a-trimethyl-, (1R,3aS,3bR,5aS,6aR,7aS,9R,11aR,12aR,13aS,13bS ,15aR)- [ACD/Index Name]
3'-dehydrogomphoside

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

Density: 1.3±0.1 g/cm3
Boiling Point: 693.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 116.1±6.0 kJ/mol
Flash Point: 227.7±25.0 °C
Index of Refraction: 1.584
Molar Refractivity: 131.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 228.91
ACD/KOC (pH 5.5): 1700.78
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 227.55
ACD/KOC (pH 7.4): 1690.67
Polar Surface Area: 112 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 392.4±3.0 cm3

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