ChemSpider 2D Image | 3-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(3S,6R,10S,13R,17S,18aS)-13-(hydroxymethyl)-10-isobutyl-3-methyl-1,4,8,11,14-pentaoxo-6-phenyloctadecahydropyrrolo[2,1-f][1,4,7,10,13]pentaazacyclohexad ecin-17-yl]propanamide | C37H48N6O9S

3-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(3S,6R,10S,13R,17S,18aS)-13-(hydroxymethyl)-10-isobutyl-3-methyl-1,4,8,11,14-pentaoxo-6-phenyloctadecahydropyrrolo[2,1-f][1,4,7,10,13]pentaazacyclohexad ecin-17-yl]propanamide

  • Molecular FormulaC37H48N6O9S
  • Average mass752.877 Da
  • Monoisotopic mass752.320374 Da
  • ChemSpider ID62720888

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

3-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(3S,6R,10S,13R,17S,18aS)-13-(hydroxymethyl)-10-isobutyl-3-methyl-1,4,8,11,14-pentaoxo-6-phenyloctadecahydropyrrolo[2,1-f][1,4,7,10,13]pentaazacyclohexad ecin-17-yl]propanamid [German] [ACD/IUPAC Name]
3-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(3S,6R,10S,13R,17S,18aS)-13-(hydroxymethyl)-10-isobutyl-3-methyl-1,4,8,11,14-pentaoxo-6-phenyloctadecahydropyrrolo[2,1-f][1,4,7,10,13]pentaazacyclohexad ecin-17-yl]propanamide [ACD/IUPAC Name]
3-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(3S,6R,10S,13R,17S,18aS)-13-(hydroxyméthyl)-10-isobutyl-3-méthyl-1,4,8,11,14-pentaoxo-6-phényloctadécahydropyrrolo[2,1-f][1,4,7,10,13]pentaazacyclohexad écin-17-yl]propanamide [French] [ACD/IUPAC Name]
Propanamide, 3-[(2,3-dihydro-1,4-benzodioxin-6-yl)thio]-N-[(3S,6R,10S,13R,17S,18aS)-octadecahydro-13-(hydroxymethyl)-3-methyl-10-(2-methylpropyl)-1,4,8,11,14-pentaoxo-6-phenylpyrrolo[2,1-f][1,4,7,10,1 3]pentaazacyclohexadecin-17-yl]- [ACD/Index Name]
3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-N-[(3S,6R,10S,13R,17S,18aS)-13-(hydroxymethyl)-10-isobutyl-3-methyl-1,4,8,11,14-pentaoxo-6-phenyloctadecahydropyrrolo[2,1-f][1,4,7,10,13]pentaazacyclohexadecin-17-yl]propanamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1143.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 176.6±3.0 kJ/mol
Flash Point: 645.1±34.3 °C
Index of Refraction: 1.636
Molar Refractivity: 196.8±0.4 cm3
#H bond acceptors: 15
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: -0.94
ACD/LogD (pH 5.5): 0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.52
ACD/LogD (pH 7.4): 0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.52
Polar Surface Area: 230 Å2
Polarizability: 78.0±0.5 10-24cm3
Surface Tension: 69.0±5.0 dyne/cm
Molar Volume: 548.8±5.0 cm3

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