ChemSpider 2D Image | 3-({3-[(1S,4S,4as,6S,7S,9S,9ar)-1,6-dimethyl-2-oxo-4-phenyldecahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid | C30H33NO7

3-({3-[(1S,4S,4as,6S,7S,9S,9ar)-1,6-dimethyl-2-oxo-4-phenyldecahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid

  • Molecular FormulaC30H33NO7
  • Average mass519.586 Da
  • Monoisotopic mass519.225708 Da
  • ChemSpider ID65321505

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

3-({3-[(1S,4S,4as,6S,7S,9S,9ar)-1,6-dimethyl-2-oxo-4-phenyldecahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid
3-[(Z)-{3-[(1S,2S,5S,6R,9R,10S)-5,9-Dimethyl-4-oxo-2-phenyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-5-yl]-1-hydroxypropyliden}amino]-2,4-dihydroxybenzoesäure [German] [ACD/IUPAC Name]
3-[(Z)-{3-[(1S,2S,5S,6R,9R,10S)-5,9-Dimethyl-4-oxo-2-phenyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-5-yl]-1-hydroxypropylidene}amino]-2,4-dihydroxybenzoic acid [ACD/IUPAC Name]
Acide 3-[(Z)-{3-[(1S,2S,5S,6R,9R,10S)-5,9-diméthyl-4-oxo-2-phényl-8-oxatétracyclo[7.2.1.17,10.01,6]tridéc-5-yl]-1-hydroxypropylidène}amino]-2,4-dihydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2,4-dihydroxy-3-[[(1Z)-1-hydroxy-3-[(3R,4S,5aS,6S,9S,9aR)-octahydro-3,9-dimethyl-8-oxo-6-phenyl-3H-1,4:3,5a-dimethano-2-benzoxepin-9-yl]propylidene]amino]- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 756.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.6±3.0 kJ/mol
Flash Point: 411.1±35.7 °C
Index of Refraction: 1.699
Molar Refractivity: 136.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 1.09
ACD/KOC (pH 5.5): 5.47
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.21
Polar Surface Area: 137 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 61.0±7.0 dyne/cm
Molar Volume: 353.0±7.0 cm3

Click to predict properties on the Chemicalize site


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