ChemSpider 2D Image | 4-[({(Z)-[(4S,4aR,5R,6aS,9aR)-5-Acetoxy-11-hydroxy-4-(methoxymethyl)-4a,6a-dimethyl-2,7,10-trioxo-4,4a,5,6,6a,7,8,9,9a,10-decahydroindeno[4,5-h]isochromen-1(2H)-ylidene]methyl}amino)methyl]benzoic aci d | C31H33NO10

4-[({(Z)-[(4S,4aR,5R,6aS,9aR)-5-Acetoxy-11-hydroxy-4-(methoxymethyl)-4a,6a-dimethyl-2,7,10-trioxo-4,4a,5,6,6a,7,8,9,9a,10-decahydroindeno[4,5-h]isochromen-1(2H)-ylidene]methyl}amino)methyl]benzoic aci d

  • Molecular FormulaC31H33NO10
  • Average mass579.594 Da
  • Monoisotopic mass579.210449 Da
  • ChemSpider ID9482706

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

4-[({(Z)-[(4S,4aR,5R,6aS,9aR)-5-Acetoxy-11-hydroxy-4-(methoxymethyl)-4a,6a-dimethyl-2,7,10-trioxo-4,4a,5,6,6a,7,8,9,9a,10-decahydroindeno[4,5-h]isochromen-1(2H)-yliden]methyl}amino)methyl]benzoesäure [German] [ACD/IUPAC Name]
4-[({(Z)-[(4S,4aR,5R,6aS,9aR)-5-Acetoxy-11-hydroxy-4-(methoxymethyl)-4a,6a-dimethyl-2,7,10-trioxo-4,4a,5,6,6a,7,8,9,9a,10-decahydroindeno[4,5-h]isochromen-1(2H)-ylidene]methyl}amino)methyl]benzoic aci d [ACD/IUPAC Name]
Acide 4-[({(Z)-[(4S,4aR,5R,6aS,9aR)-5-acétoxy-11-hydroxy-4-(méthoxyméthyl)-4a,6a-diméthyl-2,7,10-trioxo-4,4a,5,6,6a,7,8,9,9a,10-décahydroindéno[4,5-h]isochromén-1(2H)-ylidène]méthyl}amino)méthyl]benzo ïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[(Z)-[(4S,4aR,5R,6aS,9aR)-5-(acetyloxy)-4,4a,5,6,6a,7,8,9,9a,10-decahydro-11-hydroxy-4-(methoxymethyl)-4a,6a-dimethyl-2,7,10-trioxocyclopenta[5,6]naphtho[1,2-c]pyran-1(2H)-ylidene]me thyl]amino]methyl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 776.0±60.0 °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: 423.1±32.9 °C
Index of Refraction: 1.633
Molar Refractivity: 145.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.45
ACD/LogD (pH 7.4): -1.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 166 Å2
Polarizability: 57.6±0.5 10-24cm3
Surface Tension: 67.1±5.0 dyne/cm
Molar Volume: 407.3±5.0 cm3

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