ChemSpider 2D Image | 4-[(1R,3aS,3bR,5aS,6aR,7aS,9S,11R,11aS,12aR,13aR,13bS,15R,15aS)-3a,11,11a,15-Tetrahydroxy-9,13a-bis(hydroxymethyl)-15a-methylicosahydro-1H,7aH-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin- 1-yl]-2(5H)-furanone | C29H42O11

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

  • Molecular FormulaC29H42O11
  • Average mass566.637 Da
  • Monoisotopic mass566.272705 Da
  • ChemSpider ID23326632

  • 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,9S,11R,11aS,12aR,13aR,13bS,15R,15aS)-eicosahydro-3a,11,11a,15-tetrahydroxy-9,13a-bis(hydroxymethyl)-15a-methyl-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,9S,11R,11aS,12aR,13aR,13bS,15R,15aS)-3a,11,11a,15-Tetrahydroxy-9,13a-bis(hydroxymethyl)-15a-methylicosahydro-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,9S,11R,11aS,12aR,13aR,13bS,15R,15aS)-3a,11,11a,15-Tetrahydroxy-9,13a-bis(hydroxymethyl)-15a-methylicosahydro-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,9S,11R,11aS,12aR,13aR,13bS,15R,15aS)-3a,11,11a,15-Tétrahydroxy-9,13a-bis(hydroxyméthyl)-15a-méthylicosahydro-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,9S,11R,11aS,12aR,13aR,13bS,15R,15aS)-eicosahydro-3a,11,11a,15-tetrahydroxy-9,13a-bis(hydroxymethyl)-15a-methyl-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,9S,11R,11aS,12aR,13aR,13bS,15R,15aS)-3a,11,11a,15-tetrahydroxy-9,13a-bis(hydroxymethyl)-15a-methylicosahydro-1H,7aH-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-1-yl]furan-2(5H)-one
ghalakinoside
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL499134/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 822.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 136.0±6.0 kJ/mol
Flash Point: 270.3±27.8 °C
Index of Refraction: 1.629
Molar Refractivity: 137.5±0.3 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 0.27
ACD/LogD (pH 5.5): 0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 26.31
ACD/LogD (pH 7.4): 0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 26.30
Polar Surface Area: 175 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 70.8±3.0 dyne/cm
Molar Volume: 387.0±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement