ChemSpider 2D Image | Methyl 3-({3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1~7,10~.0~1,6~]tridec-2-en-5-yl]propanoyl}amino)-4-(beta-L-glucopyranosyloxy)-2-hydroxybenzoate | C31H39NO12

Methyl 3-({3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoyl}amino)-4-(β-L-glucopyranosyloxy)-2-hydroxybenzoate

  • Molecular FormulaC31H39NO12
  • Average mass617.641 Da
  • Monoisotopic mass617.247253 Da
  • ChemSpider ID29367991

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

3-({3-[(1S,5S,6R,7S,9S,10S)-5,9-Diméthyl-4-oxo-8-oxatétracyclo[7.2.1.17,10.01,6]tridéc-2-én-5-yl]propanoyl}amino)-4-(β-L-glucopyranosyloxy)-2-hydroxybenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(β-L-glucopyranosyloxy)-3-[[3-[(1S,3S,4S,5aS,9S,9aR)-1,4,5,8,9,9a-hexahydro-3,9-dimethyl-8-oxo-3H-1,4:3,5a-dimethano-2-benzoxepin-9-yl]-1-oxopropyl]amino]-2-hydroxy-, methyl ester [ACD/Index Name]
Methyl 3-({3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoyl}amino)-4-(β-L-glucopyranosyloxy)-2-hydroxybenzoate [ACD/IUPAC Name]
Methyl-3-({3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoyl}amino)-4-(β-L-glucopyranosyloxy)salicylat [German] [ACD/IUPAC Name]
methyl 3-({3-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxo-1,2,5,6,7,8,9,9a-octahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-4-(β-L-glucopyranosyloxy)-2-hydroxybenzoate
platensimycin B4 methyl ester

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

Density: 1.5±0.1 g/cm3
Boiling Point: 835.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 127.3±3.0 kJ/mol
Flash Point: 459.1±34.3 °C
Index of Refraction: 1.658
Molar Refractivity: 150.7±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 0.62
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 2.62
ACD/KOC (pH 5.5): 69.35
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 2.48
ACD/KOC (pH 7.4): 65.70
Polar Surface Area: 201 Å2
Polarizability: 59.7±0.5 10-24cm3
Surface Tension: 79.8±5.0 dyne/cm
Molar Volume: 409.1±5.0 cm3

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