ChemSpider 2D Image | 2-{(3R,4aS,4bR,8R,8aS,10R,10aS)-3-Acetyl-2-{3-[(4-methoxybenzyl)oxy]propyl}-8-(methoxymethoxy)-4a,6-dimethyl-10-[(4-nitrobenzoyl)oxy]-3,4,4a,4b,5,8,8a,9,10,10a-decahydro-1-phenanthrenyl}ethyl 4-nitrob enzoate | C47H54N2O13

2-{(3R,4aS,4bR,8R,8aS,10R,10aS)-3-Acetyl-2-{3-[(4-methoxybenzyl)oxy]propyl}-8-(methoxymethoxy)-4a,6-dimethyl-10-[(4-nitrobenzoyl)oxy]-3,4,4a,4b,5,8,8a,9,10,10a-decahydro-1-phenanthrenyl}ethyl 4-nitrob enzoate

  • Molecular FormulaC47H54N2O13
  • Average mass854.937 Da
  • Monoisotopic mass854.362610 Da
  • ChemSpider ID20563729

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

2-{(3R,4aS,4bR,8R,8aS,10R,10aS)-3-Acetyl-2-{3-[(4-methoxybenzyl)oxy]propyl}-8-(methoxymethoxy)-4a,6-dimethyl-10-[(4-nitrobenzoyl)oxy]-3,4,4a,4b,5,8,8a,9,10,10a-decahydro-1-phenanthrenyl}ethyl 4-nitrob enzoate [ACD/IUPAC Name]
2-{(3R,4aS,4bR,8R,8aS,10R,10aS)-3-Acetyl-2-{3-[(4-methoxybenzyl)oxy]propyl}-8-(methoxymethoxy)-4a,6-dimethyl-10-[(4-nitrobenzoyl)oxy]-3,4,4a,4b,5,8,8a,9,10,10a-decahydro-1-phenanthrenyl}ethyl-4-nitrob enzoat [German] [ACD/IUPAC Name]
4-Nitrobenzoate de 2-{(3R,4aS,4bR,8R,8aS,10R,10aS)-3-acétyl-2-{3-[(4-méthoxybenzyl)oxy]propyl}-8-(méthoxyméthoxy)-4a,6-diméthyl-10-[(4-nitrobenzoyl)oxy]-3,4,4a,4b,5,8,8a,9,10,10a-décahydro-1-phénanthr ényl}éthyle [French] [ACD/IUPAC Name]
Ethanone, 1-[(3R,4aS,4bR,8R,8aS,10R,10aS)-3,4,4a,4b,5,8,8a,9,10,10a-decahydro-8-(methoxymethoxy)-2-[3-[(4-methoxyphenyl)methoxy]propyl]-4a,6-dimethyl-10-[(4-nitrobenzoyl)oxy]-1-[2-[(4-nitrobenzoyl)oxy ]ethyl]-3-phenanthrenyl]- [ACD/Index 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: 886.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 128.8±3.0 kJ/mol
Flash Point: 264.4±36.3 °C
Index of Refraction: 1.604
Molar Refractivity: 226.2±0.4 cm3
#H bond acceptors: 15
#H bond donors: 0
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: 8.62
ACD/LogD (pH 5.5): 8.82
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1505170.13
ACD/LogD (pH 7.4): 8.82
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1505170.13
Polar Surface Area: 198 Å2
Polarizability: 89.7±0.5 10-24cm3
Surface Tension: 59.0±5.0 dyne/cm
Molar Volume: 657.8±5.0 cm3

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