ChemSpider 2D Image | 2-[(Nitrooxy)methyl]benzyl (3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydro-1-naphthalenyl]heptanoate | C31H43NO10

2-[(Nitrooxy)methyl]benzyl (3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydro-1-naphthalenyl]heptanoate

  • Molecular FormulaC31H43NO10
  • Average mass589.674 Da
  • Monoisotopic mass589.288696 Da
  • ChemSpider ID9494247

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3R,5R)-3,5-Dihydroxy-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-méthyl-8-{[(2S)-2-méthylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydro-1-naphtalényl]heptanoate de 2-[(nitrooxy)méthyl]benzyle [French] [ACD/IUPAC Name]
1-Naphthaleneheptanoic acid, 1,2,6,7,8,8a-hexahydro-β,δ,6-trihydroxy-2-methyl-8-[(2S)-2-methyl-1-oxobutoxy]-, [2-[(nitrooxy)methyl]phenyl]methyl ester, (βR,δR,1S,2S,6S,8S,8aR)- [ACD/Index Name]
2-[(Nitrooxy)methyl]benzyl (3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydro-1-naphthalenyl]heptanoate [ACD/IUPAC Name]
2-[(Nitrooxy)methyl]benzyl-(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydro-1-naphthalinyl]heptanoat [German] [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: 742.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.6±3.0 kJ/mol
Flash Point: 402.6±32.9 °C
Index of Refraction: 1.576
Molar Refractivity: 153.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 1545.89
ACD/KOC (pH 5.5): 6674.38
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 1545.88
ACD/KOC (pH 7.4): 6674.37
Polar Surface Area: 168 Å2
Polarizability: 61.0±0.5 10-24cm3
Surface Tension: 57.5±5.0 dyne/cm
Molar Volume: 465.1±5.0 cm3

Click to predict properties on the Chemicalize site


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