ChemSpider 2D Image | 3-Methyl-2-[(9S)-9-(3-{2-[(3-methylphenyl)amino]-2-oxoethoxy}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 | C33H33N3O7S2

3-Methyl-2-[(9S)-9-(3-{2-[(3-methylphenyl)amino]-2-oxoethoxy}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 FormulaC33H33N3O7S2
  • Average mass647.761 Da
  • Monoisotopic mass647.175964 Da
  • ChemSpider ID12207571

  • defined stereocentres - 1 of 8 defined stereocentres

More details:

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

3-Methyl-2-[(9S)-9-(3-{2-[(3-methylphenyl)amino]-2-oxoethoxy}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]
3-Methyl-2-[(9S)-9-(3-{2-[(3-methylphenyl)amino]-2-oxoethoxy}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]
5,9-methanothiazolo[5',4':5,6]thiopyrano[2,3-f]isoindole-7(2H)-acetic acid, 3,4a,5,5a,6,8,8a,9,9a,10-decahydro-α-(1-methylethyl)-10-[3-[2-[(3-methylphenyl)amino]-2-oxoethoxy]phenyl]-2,6,8-trioxo-, (10S)-
5,9-Methanothiazolo[5',4':5,6]thiopyrano[2,3-f]isoindole-7(2H)-acetic acid, 3,4a,5,5a,6,8,8a,9,9a,10-decahydro-α-(1-methylethyl)-10-[3-[2-[(3-methylphenyl)amino]-2-oxoethoxy]phenyl]-2,6,8-trioxo-, (10S)- [ACD/Index Name]
Acide 3-méthyl-2-[(9S)-9-(3-{2-[(3-méthylphényl)amino]-2-oxoéthoxy}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: 1.713
Molar Refractivity: 168.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 39.70
ACD/KOC (pH 5.5): 154.71
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.44
Polar Surface Area: 193 Å2
Polarizability: 66.9±0.5 10-24cm3
Surface Tension: 78.3±5.0 dyne/cm
Molar Volume: 430.5±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement