ChemSpider 2D Image | 4-[(1R,3aS,3bR,5aS,6aR,7aS,9R,11R,11aS,12aR,13aR,13bS,15R,15aS)-3a,11,11a,15-Tetrahydroxy-13a-(hydroxymethyl)-9,15a-dimethylicosahydro-1H,7aH-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-1 -yl]-2(5H)-furanone | C29H42O10

4-[(1R,3aS,3bR,5aS,6aR,7aS,9R,11R,11aS,12aR,13aR,13bS,15R,15aS)-3a,11,11a,15-Tetrahydroxy-13a-(hydroxymethyl)-9,15a-dimethylicosahydro-1H,7aH-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-1 -yl]-2(5H)-furanone

  • Molecular FormulaC29H42O10
  • Average mass550.638 Da
  • Monoisotopic mass550.277771 Da
  • ChemSpider ID17245215

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

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

2(5H)-Furanone, 4-[(1R,3aS,3bR,5aS,6aR,7aS,9R,11R,11aS,12aR,13aR,13bS,15R,15aS)-eicosahydro-3a,11,11a,15-tetrahydroxy-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]
4-[(1R,3aS,3bR,5aS,6aR,7aS,9R,11R,11aS,12aR,13aR,13bS,15R,15aS)-3a,11,11a,15-Tetrahydroxy-13a-(hydroxymethyl)-9,15a-dimethylicosahydro-1H,7aH-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-1 -yl]-2(5H)-furanon [German] [ACD/IUPAC Name]
4-[(1R,3aS,3bR,5aS,6aR,7aS,9R,11R,11aS,12aR,13aR,13bS,15R,15aS)-3a,11,11a,15-Tetrahydroxy-13a-(hydroxymethyl)-9,15a-dimethylicosahydro-1H,7aH-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-1 -yl]-2(5H)-furanone [ACD/IUPAC Name]
4-[(1R,3aS,3bR,5aS,6aR,7aS,9R,11R,11aS,12aR,13aR,13bS,15R,15aS)-3a,11,11a,15-Tétrahydroxy-13a-(hydroxyméthyl)-9,15a-diméthylicosahydro-1H,7aH-cyclopenta[7,8]phénanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-1 -yl]-2(5H)-furanone [French] [ACD/IUPAC Name]
2(5H)-furanone, 4-[(1R,3aS,3bR,5aS,6aR,7aS,9R,11R,11aS,12aR,13aR,13bS,15R,15aS)-eicosahydro-3a,11,11a,15-tetrahydroxy-13a-(hydroxymethyl)-9,15a-dimethyl-1H,9H-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-1-yl]-
4-[(1R,3aS,3bR,5aS,6aR,7aS,9R,11R,11aS,12aR,13aR,13bS,15R,15aS)-3a,11,11a,15-tetrahydroxy-13a-(hydroxymethyl)-9,15a-dimethylicosahydro-1H,7aH-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-1-yl]furan-2(5H)-one
6'-dehydroxyghalakinoside
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL469426/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 778.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.1 mmHg at 25°C
Enthalpy of Vaporization: 129.2±6.0 kJ/mol
Flash Point: 255.9±26.4 °C
Index of Refraction: 1.617
Molar Refractivity: 136.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 3
ACD/LogP: 1.02
ACD/LogD (pH 5.5): 0.87
ACD/BCF (pH 5.5): 2.71
ACD/KOC (pH 5.5): 71.10
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 2.71
ACD/KOC (pH 7.4): 71.09
Polar Surface Area: 155 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 65.6±3.0 dyne/cm
Molar Volume: 388.4±3.0 cm3

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