ChemSpider 2D Image | 4-[(1R,3aS,3bR,5aS,6aR,7aS,9R,11S,11aS,12aR,13aS,13bS,15aR)-3a,11,11a-Trihydroxy-9,13a,15a-trimethylicosahydro-1H,7aH-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-1-yl]-2(5H)-furanone | C29H42O8

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

  • Molecular FormulaC29H42O8
  • Average mass518.639 Da
  • Monoisotopic mass518.287964 Da
  • ChemSpider ID9412730

  • 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,9R,11S,11aS,12aR,13aS,13bS,15aR)-eicosahydro-3a,11,11a-trihydroxy-9,13a,15a-trimethyl-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,11S,11aS,12aR,13aS,13bS,15aR)-3a,11,11a-Trihydroxy-9,13a,15a-trimethylicosahydro-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,11S,11aS,12aR,13aS,13bS,15aR)-3a,11,11a-Trihydroxy-9,13a,15a-trimethylicosahydro-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,11S,11aS,12aR,13aS,13bS,15aR)-3a,11,11a-Trihydroxy-9,13a,15a-triméthylicosahydro-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]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 699.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 117.1±6.0 kJ/mol
Flash Point: 229.3±25.0 °C
Index of Refraction: 1.592
Molar Refractivity: 132.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 4.44
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 414.68
ACD/KOC (pH 5.5): 2602.34
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 414.64
ACD/KOC (pH 7.4): 2602.06
Polar Surface Area: 115 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 392.9±3.0 cm3

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