ChemSpider 2D Image | Ethyl 2-hydroxy-4-{[(5S,8aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]amino}benzoate | C30H29NO10

Ethyl 2-hydroxy-4-{[(5S,8aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]amino}benzoate

  • Molecular FormulaC30H29NO10
  • Average mass563.552 Da
  • Monoisotopic mass563.179138 Da
  • ChemSpider ID322797

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

2-Hydroxy-4-{[(5S,8aR)-9-(4-hydroxy-3,5-diméthoxyphényl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphto[2,3-d][1,3]dioxol-5-yl]amino}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(5S,8aR)-5,5a,6,8,8a,9-hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxofuro[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-5-yl]amino]-2-hydroxy-, ethyl ester [ACD/Index Name]
Ethyl 2-hydroxy-4-{[(5S,8aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]amino}benzoate [ACD/IUPAC Name]
Ethyl-2-hydroxy-4-{[(5S,8aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]amino}benzoat [German] [ACD/IUPAC Name]

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

NCI60_009270 [DBID]
NSC628668 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 765.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.3±3.0 kJ/mol
Flash Point: 416.5±32.9 °C
Index of Refraction: 1.652
Molar Refractivity: 145.4±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 698.66
ACD/KOC (pH 5.5): 3780.18
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 693.79
ACD/KOC (pH 7.4): 3753.88
Polar Surface Area: 142 Å2
Polarizability: 57.6±0.5 10-24cm3
Surface Tension: 62.0±3.0 dyne/cm
Molar Volume: 397.6±3.0 cm3

Click to predict properties on the Chemicalize site


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