ChemSpider 2D Image | 1-{(2Z)-2-[(3-Hydroxyoctanoyl)amino]-2-butenoyl}prolylserylleucylvalylserylleucylvalylvalylglutaminylleucyl-N-[(2Z)-1-{[3-(4-aminobutyl)-6-(2-aminoethyl)-9-(2-hydroxyethyl)-12-isopropyl-16-methyl-2,5, 8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]amino}-1-oxo-2-buten-2-yl]valinamide | C93H161N21O25

1-{(2Z)-2-[(3-Hydroxyoctanoyl)amino]-2-butenoyl}prolylserylleucylvalylserylleucylvalylvalylglutaminylleucyl-N-[(2Z)-1-{[3-(4-aminobutyl)-6-(2-aminoethyl)-9-(2-hydroxyethyl)-12-isopropyl-16-methyl-2,5, 8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]amino}-1-oxo-2-buten-2-yl]valinamide

  • Molecular FormulaC93H161N21O25
  • Average mass1973.399 Da
  • Monoisotopic mass1972.197266 Da
  • ChemSpider ID78444220

  • Double-bond stereo - Double-bond stereo

More details:

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

1-{(2Z)-2-[(3-Hydroxyoctanoyl)amino]-2-butenoyl}prolylserylleucylvalylserylleucylvalylvalylglutaminylleucyl-N-[(2Z)-1-{[3-(4-aminobutyl)-6-(2-aminoethyl)-9-(2-hydroxyethyl)-12-isopropyl-16-methyl-2,5, 8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]amino}-1-oxo-2-buten-2-yl]valinamid [German] [ACD/IUPAC Name]
1-{(2Z)-2-[(3-Hydroxyoctanoyl)amino]-2-butenoyl}prolylserylleucylvalylserylleucylvalylvalylglutaminylleucyl-N-[(2Z)-1-{[3-(4-aminobutyl)-6-(2-aminoethyl)-9-(2-hydroxyethyl)-12-isopropyl-16-methyl-2,5, 8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]amino}-1-oxo-2-buten-2-yl]valinamide [ACD/IUPAC Name]
1-{(2Z)-2-[(3-Hydroxyoctanoyl)amino]-2-butenoyl}prolylsérylleucylvalylsérylleucylvalylvalylglutaminylleucyl-N-[(2Z)-1-{[3-(4-aminobutyl)-6-(2-aminoéthyl)-9-(2-hydroxyéthyl)-12-isopropyl-16-méthyl-2,5, 8,11,14-pentaoxo-1-oxa-4,7,10,13-tétraazacyclohexadécan-15-yl]amino}-1-oxo-2-butén-2-yl]valinamide [French] [ACD/IUPAC Name]
Valinamide, 1-[(2Z)-2-[(3-hydroxy-1-oxooctyl)amino]-1-oxo-2-buten-1-yl]prolylserylleucylvalylserylleucylvalylvalylglutaminylleucyl-N-[(1Z)-1-[[[3-(4-aminobutyl)-6-(2-aminoethyl)-9-(2-hydroxyethyl)-16- methyl-12-(1-methylethyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadec-15-yl]amino]carbonyl]-1-propen-1-yl]- [ACD/Index Name]
tolaasin B

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

Density: 1.3±0.1 g/cm3
Boiling Point: 2039.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 380.5±6.0 kJ/mol
Flash Point: 1187.3±34.3 °C
Index of Refraction: 1.577
Molar Refractivity: 514.4±0.4 cm3
#H bond acceptors: 46
#H bond donors: 27
#Freely Rotating Bonds: 56
#Rule of 5 Violations: 3
ACD/LogP: -0.33
ACD/LogD (pH 5.5): -7.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 717 Å2
Polarizability: 203.9±0.5 10-24cm3
Surface Tension: 64.4±5.0 dyne/cm
Molar Volume: 1553.3±5.0 cm3

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