ChemSpider 2D Image | 1-{(2Z)-2-[(3-Hydroxytetradecanoyl)amino]-2-butenoyl}prolylvalylleucylalanylalanylleucylvalylalanylalanylvalylalanyl-N-[(2Z)-1-{[(24S,25S)-6,9-bis(2-aminoethyl)-15-ethylidene-3-(4-hydroxybenzyl)-21-(h ydroxymethyl)-12,18,25-trimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]amino}-1-oxo-2-buten-2-yl]alaninamide | C106H174N24O27

1-{(2Z)-2-[(3-Hydroxytetradecanoyl)amino]-2-butenoyl}prolylvalylleucylalanylalanylleucylvalylalanylalanylvalylalanyl-N-[(2Z)-1-{[(24S,25S)-6,9-bis(2-aminoethyl)-15-ethylidene-3-(4-hydroxybenzyl)-21-(h ydroxymethyl)-12,18,25-trimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]amino}-1-oxo-2-buten-2-yl]alaninamide

  • Molecular FormulaC106H174N24O27
  • Average mass2216.660 Da
  • Monoisotopic mass2215.298096 Da
  • ChemSpider ID78445479

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 21 defined stereocentres

More details:

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

1-{(2Z)-2-[(3-Hydroxytetradecanoyl)amino]-2-butenoyl}prolylvalylleucylalanylalanylleucylvalylalanylalanylvalylalanyl-N-[(2Z)-1-{[(24S,25S)-6,9-bis(2-aminoethyl)-15-ethyliden-3-(4-hydroxybenzyl)-21-(hy droxymethyl)-12,18,25-trimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]amino}-1-oxo-2-buten-2-yl]alaninamid [German] [ACD/IUPAC Name]
1-{(2Z)-2-[(3-Hydroxytetradecanoyl)amino]-2-butenoyl}prolylvalylleucylalanylalanylleucylvalylalanylalanylvalylalanyl-N-[(2Z)-1-{[(24S,25S)-6,9-bis(2-aminoethyl)-15-ethylidene-3-(4-hydroxybenzyl)-21-(h ydroxymethyl)-12,18,25-trimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]amino}-1-oxo-2-buten-2-yl]alaninamide [ACD/IUPAC Name]
1-{(2Z)-2-[(3-Hydroxytetradecanoyl)amino]-2-butenoyl}prolylvalylleucylalanylalanylleucylvalylalanylalanylvalylalanyl-N-[(2Z)-1-{[(24S,25S)-6,9-bis(2-aminoéthyl)-15-éthylidène-3-(4-hydroxybenzyl)-21-(h ydroxyméthyl)-12,18,25-triméthyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]amino}-1-oxo-2-butén-2-yl]alaninamide [French] [ACD/IUPAC Name]
Alaninamide, 1-[(2Z)-2-[(3-hydroxy-1-oxotetradecyl)amino]-1-oxo-2-buten-1-yl]prolylvalylleucylalanylalanylleucylvalylalanylalanylvalylalanyl-N-[(1Z)-1-[[[(24S,25S)-6,9-bis(2-aminoethyl)-15-ethylidene- 21-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-12,18,25-trimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacos-24-yl]amino]carbonyl]-1-propen-1-yl]- [ACD/Index Name]
Syringopeptin, SP508 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: 2190.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 394.0±3.0 kJ/mol
Flash Point: 1278.8±34.3 °C
Index of Refraction: 1.586
Molar Refractivity: 581.0±0.4 cm3
#H bond acceptors: 51
#H bond donors: 28
#Freely Rotating Bonds: 54
#Rule of 5 Violations: 3
ACD/LogP: 0.09
ACD/LogD (pH 5.5): -6.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 770 Å2
Polarizability: 230.3±0.5 10-24cm3
Surface Tension: 65.1±5.0 dyne/cm
Molar Volume: 1731.6±5.0 cm3

Click to predict properties on the Chemicalize site


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