ChemSpider 2D Image | 3-[(9S)-9-(4-Isobutoxy-3-methoxyphenyl)-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]propanoic acid | C27H30N2O7S2

3-[(9S)-9-(4-Isobutoxy-3-methoxyphenyl)-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]propanoic acid

  • Molecular FormulaC27H30N2O7S2
  • Average mass558.666 Da
  • Monoisotopic mass558.149414 Da
  • ChemSpider ID12203682

  • defined stereocentres - 1 of 7 defined stereocentres

More details:

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

3-[(9S)-9-(4-Isobutoxy-3-methoxyphenyl)-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]propanoic acid [ACD/IUPAC Name]
3-[(9S)-9-(4-Isobutoxy-3-methoxyphenyl)-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]propansäure [German] [ACD/IUPAC Name]
5,9-Methanothiazolo[5',4':5,6]thiopyrano[2,3-f]isoindole-7(2H)-propanoic acid, 3,4a,5,5a,6,8,8a,9,9a,10-decahydro-10-[3-methoxy-4-(2-methylpropoxy)phenyl]-2,6,8-trioxo-, (10S)- [ACD/Index Name]
Acide 3-[(9S)-9-(4-isobutoxy-3-méthoxyphényl)-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]propanoïque [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: 1.686
Molar Refractivity: 142.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 24.90
ACD/KOC (pH 5.5): 160.52
ACD/LogD (pH 7.4): 0.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.54
Polar Surface Area: 173 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 74.0±5.0 dyne/cm
Molar Volume: 373.5±5.0 cm3

Click to predict properties on the Chemicalize site


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