ChemSpider 2D Image | Ethyl 4-[(9S)-6,13,15-trioxo-9-(3-phenoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.0~2,10~.0~4,8~.0~12,16~]heptadec-4(8)-en-14-yl]benzoate | C34H28N2O6S2

Ethyl 4-[(9S)-6,13,15-trioxo-9-(3-phenoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate

  • Molecular FormulaC34H28N2O6S2
  • Average mass624.726 Da
  • Monoisotopic mass624.138855 Da
  • ChemSpider ID49256860

  • defined stereocentres - 1 of 7 defined stereocentres

More details:

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

4-[(9S)-6,13,15-Trioxo-9-(3-phénoxyphényl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadéc-4(8)-én-14-yl]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(10S)-3,4a,5,5a,6,8,8a,9,9a,10-decahydro-2,6,8-trioxo-10-(3-phenoxyphenyl)-5,9-methanothiazolo[5',4':5,6]thiopyrano[2,3-f]isoindol-7(2H)-yl]-, ethyl ester [ACD/Index Name]
Ethyl 4-[(9S)-6,13,15-trioxo-9-(3-phenoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate [ACD/IUPAC Name]
Ethyl-4-[(9S)-6,13,15-trioxo-9-(3-phenoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoat [German] [ACD/IUPAC 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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.745
Molar Refractivity: 166.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 6.56
ACD/LogD (pH 5.5): 5.83
ACD/BCF (pH 5.5): 15818.12
ACD/KOC (pH 5.5): 35262.43
ACD/LogD (pH 7.4): 5.82
ACD/BCF (pH 7.4): 15520.51
ACD/KOC (pH 7.4): 34598.99
Polar Surface Area: 153 Å2
Polarizability: 66.1±0.5 10-24cm3
Surface Tension: 79.2±5.0 dyne/cm
Molar Volume: 411.7±5.0 cm3

Click to predict properties on the Chemicalize site


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