ChemSpider 2D Image | [(3S,6R,9S,12S,15R,18S,19R)-9-Benzyl-15-[(2R)-2-butanyl]-18-{[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino}-6-[(1R)-1-hydroxyethyl]-12-(4-methoxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4, 7,10,13,16-pentaazacyclononadecan-3-yl]methyl N-[(2E,4E)-4-methyl-2,4-hexadienoyl]glycinate | C52H73N7O14

[(3S,6R,9S,12S,15R,18S,19R)-9-Benzyl-15-[(2R)-2-butanyl]-18-{[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino}-6-[(1R)-1-hydroxyethyl]-12-(4-methoxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4, 7,10,13,16-pentaazacyclononadecan-3-yl]methyl N-[(2E,4E)-4-methyl-2,4-hexadienoyl]glycinate

  • Molecular FormulaC52H73N7O14
  • Average mass1020.174 Da
  • Monoisotopic mass1019.521545 Da
  • ChemSpider ID29212819

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

[(3S,6R,9S,12S,15R,18S,19R)-9-Benzyl-15-[(2R)-2-butanyl]-18-{[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino}-6-[(1R)-1-hydroxyethyl]-12-(4-methoxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4, 7,10,13,16-pentaazacyclononadecan-3-yl]methyl N-[(2E,4E)-4-methyl-2,4-hexadienoyl]glycinate [ACD/IUPAC Name]
[(3S,6R,9S,12S,15R,18S,19R)-9-Benzyl-15-[(2R)-2-butanyl]-18-{[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino}-6-[(1R)-1-hydroxyethyl]-12-(4-methoxyphenyl)-10,19-dimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4, 7,10,13,16-pentaazacyclononadecan-3-yl]methyl-N-[(2E,4E)-4-methyl-2,4-hexadienoyl]glycinat [German] [ACD/IUPAC Name]
Glycine, N-[(2E,4E)-4-methyl-1-oxo-2,4-hexadien-1-yl]-, [(3S,6R,9S,12S,15R,18S,19R)-18-[[(2R,3R)-3-hydroxy-2,4-dimethyl-1-oxopentyl]amino]-6-[(1R)-1-hydroxyethyl]-12-(4-methoxyphenyl)-10,19-dimethyl-1 5-[(1R)-1-methylpropyl]-2,5,8,11,14,17-hexaoxo-9-(phenylmethyl)-1-oxa-4,7,10,13,16-pentaazacyclononadec-3-yl]methyl ester [ACD/Index Name]
N-[(2E,4E)-4-Méthyl-2,4-hexadienoyl]glycinate de [(3S,6R,9S,12S,15R,18S,19R)-9-benzyl-15-[(2R)-2-butanyl]-18-{[(2R,3R)-3-hydroxy-2,4-diméthylpentanoyl]amino}-6-[(1R)-1-hydroxyéthyl]-12-(4-méthoxyphény l)-10,19-diméthyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadécan-3-yl]méthyle [French] [ACD/IUPAC Name]
salinamide C

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1301.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 204.6±3.0 kJ/mol
Flash Point: 741.0±34.3 °C
Index of Refraction: 1.585
Molar Refractivity: 269.1±0.4 cm3
#H bond acceptors: 21
#H bond donors: 8
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: 0.70
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 4.32
ACD/KOC (pH 5.5): 99.08
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.32
ACD/KOC (pH 7.4): 99.08
Polar Surface Area: 297 Å2
Polarizability: 106.7±0.5 10-24cm3
Surface Tension: 60.0±5.0 dyne/cm
Molar Volume: 802.4±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement