ChemSpider 2D Image | 1-{(2Z)-2-[(3-Hydroxyoctanoyl)amino]-2-butenoyl}-D-prolyl-L-seryl-L-leucyl-D-valyl-D-seryl-D-leucyl-D-valyl-L-valyl-D-glutaminyl-L-leucyl-N-[(2Z)-1-{[(3S,6R,9S,12S,15R,16R)-3-(4-aminobutyl)-6-(2-amino
ethyl)-12-[(2S)-2-butanyl]-9-(2-hydroxyethyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]amino}-1-oxo-2-buten-2-yl]-D-valinamide | C94H163N21O25

1-{(2Z)-2-[(3-Hydroxyoctanoyl)amino]-2-butenoyl}-D-prolyl-L-seryl-L-leucyl-D-valyl-D-seryl-D-leucyl-D-valyl-L-valyl-D-glutaminyl-L-leucyl-N-[(2Z)-1-{[(3S,6R,9S,12S,15R,16R)-3-(4-aminobutyl)-6-(2-amino ethyl)-12-[(2S)-2-butanyl]-9-(2-hydroxyethyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]amino}-1-oxo-2-buten-2-yl]-D-valinamide

  • Molecular FormulaC94H163N21O25
  • Average mass1987.426 Da
  • Monoisotopic mass1986.212891 Da
  • ChemSpider ID23327101
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 18 of 19 defined stereocentres


More details:






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

1-{(2Z)-2-[(3-Hydroxyoctanoyl)amino]-2-butenoyl}-D-prolyl-L-seryl-L-leucyl-D-valyl-D-seryl-D-leucyl-D-valyl-L-valyl-D-glutaminyl-L-leucyl-N-[(2Z)-1-{[(3S,6R,9S,12S,15R,16R)-3-(4-aminobutyl)-6-(2-amino ethyl)-12-[(2S)-2-butanyl]-9-(2-hydroxyethyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]amino}-1-oxo-2-buten-2-yl]-D-valinamid [German] [ACD/IUPAC Name]
1-{(2Z)-2-[(3-Hydroxyoctanoyl)amino]-2-butenoyl}-D-prolyl-L-seryl-L-leucyl-D-valyl-D-seryl-D-leucyl-D-valyl-L-valyl-D-glutaminyl-L-leucyl-N-[(2Z)-1-{[(3S,6R,9S,12S,15R,16R)-3-(4-aminobutyl)-6-(2-amino ethyl)-12-[(2S)-2-butanyl]-9-(2-hydroxyethyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]amino}-1-oxo-2-buten-2-yl]-D-valinamide [ACD/IUPAC Name]
1-{(2Z)-2-[(3-Hydroxyoctanoyl)amino]-2-butenoyl}-D-prolyl-L-séryl-L-leucyl-D-valyl-D-séryl-D-leucyl-D-valyl-L-valyl-D-glutaminyl-L-leucyl-N-[(2Z)-1-{[(3S,6R,9S,12S,15R,16R)-3-(4-aminobutyl)-6-(2-amino éthyl)-12-[(2S)-2-butanyl]-9-(2-hydroxyéthyl)-16-méthyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tétraazacyclohexadécan-15-yl]amino}-1-oxo-2-butén-2-yl]-D-valinamide [French] [ACD/IUPAC Name]
D-Valinamide, 1-[(2Z)-2-[(3-hydroxy-1-oxooctyl)amino]-1-oxo-2-buten-1-yl]-D-prolyl-L-seryl-L-leucyl-D-valyl-D-seryl-D-leucyl-D-valyl-L-valyl-D-glutaminyl-L-leucyl-N-[(1Z)-1-[[[(3S,6R,9S,12S,15R,16R)-3 -(4-aminobutyl)-6-(2-aminoethyl)-9-(2-hydroxyethyl)-16-methyl-12-[(1S)-1-methylpropyl]-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 I

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

Density: 1.3±0.1 g/cm3
Boiling Point: 2039.4±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: 1187.2±34.3 °C
Index of Refraction: 1.576
Molar Refractivity: 519.1±0.4 cm3
#H bond acceptors: 46
#H bond donors: 27
#Freely Rotating Bonds: 57
#Rule of 5 Violations: 3
ACD/LogP: 0.21
ACD/LogD (pH 5.5): -6.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 717 Å2
Polarizability: 205.8±0.5 10-24cm3
Surface Tension: 64.1±5.0 dyne/cm
Molar Volume: 1569.2±5.0 cm3

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