ChemSpider 2D Image | 3-({3-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxodecahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid | C24H29NO7

3-({3-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxodecahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid

  • Molecular FormulaC24H29NO7
  • Average mass443.490 Da
  • Monoisotopic mass443.194397 Da
  • ChemSpider ID65322380

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

3-({3-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxodecahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid
3-[(Z)-{3-[(1S,5S,6R,9R,10S)-5,9-Dimethyl-4-oxo-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,5S,6R,9R,10S)-5,9-Dimethyl-4-oxo-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,5S,6R,9R,10S)-5,9-diméthyl-4-oxo-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,9S,9aR)-octahydro-3,9-dimethyl-8-oxo-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: 1.6±0.1 g/cm3
Boiling Point: 691.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.4±3.0 kJ/mol
Flash Point: 371.8±34.3 °C
Index of Refraction: 1.708
Molar Refractivity: 111.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): -0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 137 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 64.8±7.0 dyne/cm
Molar Volume: 285.3±7.0 cm3

Click to predict properties on the Chemicalize site


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