ChemSpider 2D Image | (1R,3aS,3bR,5aS,6aR,7aS,9R,11S,11aS,12aR,13aR,13bS,15aR)-3a,11a-Dihydroxy-13a-(hydroxymethyl)-9,15a-dimethyl-1-(5-oxo-2,5-dihydro-3-furanyl)icosahydro-1H,7aH-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2 -e][1,4]dioxin-11-yl acetate | C31H44O10

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

  • Molecular FormulaC31H44O10
  • Average mass576.675 Da
  • Monoisotopic mass576.293457 Da
  • ChemSpider ID8546366

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(1R,3aS,3bR,5aS,6aR,7aS,9R,11S,11aS,12aR,13aR,13bS,15aR)-3a,11a-Dihydroxy-13a-(hydroxymethyl)-9,15a-dimethyl-1-(5-oxo-2,5-dihydro-3-furanyl)icosahydro-1H,7aH-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2 -e][1,4]dioxin-11-yl acetate [ACD/IUPAC Name]
(1R,3aS,3bR,5aS,6aR,7aS,9R,11S,11aS,12aR,13aR,13bS,15aR)-3a,11a-Dihydroxy-13a-(hydroxymethyl)-9,15a-dimethyl-1-(5-oxo-2,5-dihydro-3-furanyl)icosahydro-1H,7aH-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2 -e][1,4]dioxin-11-yl-acetat [German] [ACD/IUPAC Name]
2(5H)-Furanone, 4-[(1R,3aS,3bR,5aS,6aR,7aS,9R,11S,11aS,12aR,13aR,13bS,15aR)-11-(acetyloxy)eicosahydro-3a,11a-dihydroxy-13a-(hydroxymethyl)-9,15a-dimethyl-1H,9H-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3 ,2-e][1,4]dioxin-1-yl]- [ACD/Index Name]
Acétate de (1R,3aS,3bR,5aS,6aR,7aS,9R,11S,11aS,12aR,13aR,13bS,15aR)-3a,11a-dihydroxy-13a-(hydroxyméthyl)-9,15a-diméthyl-1-(5-oxo-2,5-dihydro-3-furanyl)icosahydro-1H,7aH-cyclopenta[7,8]phénanthro[2,3-b ]pyrano[3,2-e][1,4]dioxin-11-yle [French] [ACD/IUPAC Name]
19-dihydroasclepin

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

Density: 1.4±0.1 g/cm3
Boiling Point: 730.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.8±6.0 kJ/mol
Flash Point: 234.3±26.4 °C
Index of Refraction: 1.605
Molar Refractivity: 144.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 37.58
ACD/KOC (pH 5.5): 466.63
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 37.57
ACD/KOC (pH 7.4): 466.53
Polar Surface Area: 141 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 62.5±5.0 dyne/cm
Molar Volume: 419.4±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement