ChemSpider 2D Image | 4-[(3S,5R,8R,9S,10S,13R,14S)-14-Hydroxy-10,13-dimethyl-3-{[(3S,4R,6R)-3,4,6-trihydroxy-5-methyltetrahydro-2H-pyran-2-yl]oxy}-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1H-cyclopenta[a]phenanthre n-17-yl]-2(5H)-furanone | C29H42O8

4-[(3S,5R,8R,9S,10S,13R,14S)-14-Hydroxy-10,13-dimethyl-3-{[(3S,4R,6R)-3,4,6-trihydroxy-5-methyltetrahydro-2H-pyran-2-yl]oxy}-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1H-cyclopenta[a]phenanthre n-17-yl]-2(5H)-furanone

  • Molecular FormulaC29H42O8
  • Average mass518.639 Da
  • Monoisotopic mass518.287964 Da
  • ChemSpider ID160856

  • defined stereocentres - 10 of 12 defined stereocentres

More details:

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

4-[(3S,5R,8R,9S,10S,13R,14S)-14-Hydroxy-10,13-dimethyl-3-{[(3S,4R,6R)-3,4,6-trihydroxy-5-methyltetrahydro-2H-pyran-2-yl]oxy}-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1H-cyclopenta[a]phenanthre n-17-yl]-2(5H)-furanon [German] [ACD/IUPAC Name]
4-[(3S,5R,8R,9S,10S,13R,14S)-14-Hydroxy-10,13-dimethyl-3-{[(3S,4R,6R)-3,4,6-trihydroxy-5-methyltetrahydro-2H-pyran-2-yl]oxy}-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1H-cyclopenta[a]phenanthre n-17-yl]-2(5H)-furanone [ACD/IUPAC Name]
4-[(3S,5R,8R,9S,10S,13R,14S)-14-Hydroxy-10,13-diméthyl-3-{[(3S,4R,6R)-3,4,6-trihydroxy-5-méthyltétrahydro-2H-pyran-2-yl]oxy}-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tétradécahydro-1H-cyclopenta[a]phénanthré n-17-yl]-2(5H)-furanone [French] [ACD/IUPAC Name]
4-[(3S,5R,8R,9S,10S,13R,14S)-14-HYDROXY-10,13-DIMETHYL-3-[(3S,4R,6R)-3,4,6-TRIHYDROXY-5-METHYL-OXAN-2-YL]OXY-1,2,3,4,5,6,7,8,9,11,12,15-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]-5H-FURAN-2-ONE
90632-51-2 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 719.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.3 mmHg at 25°C
Enthalpy of Vaporization: 120.0±6.0 kJ/mol
Flash Point: 235.3±26.4 °C
Index of Refraction: 1.612
Molar Refractivity: 134.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.54
ACD/KOC (pH 5.5): 439.24
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.53
ACD/KOC (pH 7.4): 439.24
Polar Surface Area: 126 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 62.1±5.0 dyne/cm
Molar Volume: 387.4±5.0 cm3

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