ChemSpider 2D Image | 4-{(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(Benzyloxy){[(3S,4R,5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}amino]-14-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl}-2(5H)-furanone | C35H49NO9

4-{(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(Benzyloxy){[(3S,4R,5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}amino]-14-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl}-2(5H)-furanone

  • Molecular FormulaC35H49NO9
  • Average mass627.765 Da
  • Monoisotopic mass627.340759 Da
  • ChemSpider ID23313790

  • defined stereocentres - 11 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,17R)-3-[(Benzyloxy){[(3S,4R,5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}amino]-14-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl}-2(5H)-furanon (non-preferred name) [German] [ACD/IUPAC Name]
4-{(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(Benzyloxy){[(3S,4R,5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}amino]-14-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl}-2(5H)-furanone [ACD/IUPAC Name]
4-{(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(Benzyloxy){[(3S,4R,5S)-3,4,5-trihydroxytétrahydro-2H-pyran-2-yl]oxy}amino]-14-hydroxy-10,13-diméthylhexadécahydro-1H-cyclopenta[a]phénanthrén-17-yl}-2(5H)-furanone [French] [ACD/IUPAC Name]
4-{(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(benzyloxy){[(3S,4R,5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}amino]-14-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl}furan-2(5H)-one (non-preferred name)
4-[(1S,2S,5S,7R,10R,11S,14R,15R)-5-[(benzyloxy)({[(3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy})amino]-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

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

Density: 1.4±0.1 g/cm3
Boiling Point: 776.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.5±3.0 kJ/mol
Flash Point: 423.4±35.7 °C
Index of Refraction: 1.631
Molar Refractivity: 165.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 5.11
ACD/BCF (pH 5.5): 4467.84
ACD/KOC (pH 5.5): 14267.01
ACD/LogD (pH 7.4): 5.11
ACD/BCF (pH 7.4): 4467.80
ACD/KOC (pH 7.4): 14266.89
Polar Surface Area: 138 Å2
Polarizability: 65.6±0.5 10-24cm3
Surface Tension: 66.0±5.0 dyne/cm
Molar Volume: 464.5±5.0 cm3

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