ChemSpider 2D Image | 4-[(9S)-9-{5-Chloro-2-[(3-methylbenzyl)oxy]phenyl}-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0~2,10~.0~4,8~.0~12,16~]heptadec-4(8)-en-14-yl]butanoic acid | C31H29ClN2O6S2

4-[(9S)-9-{5-Chloro-2-[(3-methylbenzyl)oxy]phenyl}-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid

  • Molecular FormulaC31H29ClN2O6S2
  • Average mass625.155 Da
  • Monoisotopic mass624.115540 Da
  • ChemSpider ID12203772

  • defined stereocentres - 1 of 7 defined stereocentres

More details:

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

4-[(9S)-9-{5-Chlor-2-[(3-methylbenzyl)oxy]phenyl}-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butansäure [German] [ACD/IUPAC Name]
4-[(9S)-9-{5-Chloro-2-[(3-methylbenzyl)oxy]phenyl}-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid [ACD/IUPAC Name]
5,9-Methanothiazolo[5',4':5,6]thiopyrano[2,3-f]isoindole-7(2H)-butanoic acid, 10-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]-3,4a,5,5a,6,8,8a,9,9a,10-decahydro-2,6,8-trioxo-, (10S)- [ACD/Index Name]
Acide 4-[(9S)-9-{5-chloro-2-[(3-méthylbenzyl)oxy]phényl}-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadéc-4(8)-én-14-yl]butanoïque [French] [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: 1.727
Molar Refractivity: 160.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.86
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 1278.44
ACD/KOC (pH 5.5): 3229.17
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 19.76
ACD/KOC (pH 7.4): 49.92
Polar Surface Area: 164 Å2
Polarizability: 63.7±0.5 10-24cm3
Surface Tension: 80.2±5.0 dyne/cm
Molar Volume: 403.8±5.0 cm3

Click to predict properties on the Chemicalize site


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