ChemSpider 2D Image | 4-[(1R,3aS,3bR,5aS,6aR,7aS,9S,11R,11aS,12aR,13aR,13bS,15aR)-3a,11,11a-Trihydroxy-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(5 H)-furanone | C29H42O10

4-[(1R,3aS,3bR,5aS,6aR,7aS,9S,11R,11aS,12aR,13aR,13bS,15aR)-3a,11,11a-Trihydroxy-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(5 H)-furanone

  • Molecular FormulaC29H42O10
  • Average mass550.638 Da
  • Monoisotopic mass550.277771 Da
  • ChemSpider ID17245216

  • defined stereocentres - 13 of 13 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,15aR)-eicosahydro-3a,11,11a-trihydroxy-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,15aR)-3a,11,11a-Trihydroxy-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(5 H)-furanon [German] [ACD/IUPAC Name]
4-[(1R,3aS,3bR,5aS,6aR,7aS,9S,11R,11aS,12aR,13aR,13bS,15aR)-3a,11,11a-Trihydroxy-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(5 H)-furanone [ACD/IUPAC Name]
4-[(1R,3aS,3bR,5aS,6aR,7aS,9S,11R,11aS,12aR,13aR,13bS,15aR)-3a,11,11a-Trihydroxy-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(5 H)-furanone [French] [ACD/IUPAC Name]
12-dehydroxyghalakinoside
2(5H)-furanone, 4-[(1R,3aS,3bR,5aS,6aR,7aS,9S,11R,11aS,12aR,13aR,13bS,15aR)-eicosahydro-3a,11,11a-trihydroxy-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,15aR)-3a,11,11a-trihydroxy-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
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL447312/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 784.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.2 mmHg at 25°C
Enthalpy of Vaporization: 130.1±6.0 kJ/mol
Flash Point: 258.0±26.4 °C
Index of Refraction: 1.614
Molar Refractivity: 135.9±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.38
ACD/KOC (pH 5.5): 145.57
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 7.38
ACD/KOC (pH 7.4): 145.55
Polar Surface Area: 155 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 65.1±3.0 dyne/cm
Molar Volume: 390.0±3.0 cm3

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