ChemSpider 2D Image | zetekitoxin AB | C16H24N8O12S

zetekitoxin AB

  • Molecular FormulaC16H24N8O12S
  • Average mass552.473 Da
  • Monoisotopic mass552.123413 Da
  • ChemSpider ID10207686
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

[(3R,5S,6S,11R,12S,14Z,16S,17Z)-14,17-Diamino-19,19-dihydroxy-6-(hydroxymethyl)-10-oxo-3-(sulfooxy)-8-oxa-1,9,13,15,18-pentaazapentacyclo[9.5.2.13,16.05,9.012,16]nonadeca-14,17-dien-13-yl]methyl hydroxycarbamate [ACD/IUPAC Name]
[(3R,5S,6S,11R,12S,14Z,16S,17Z)-14,17-Diamino-19,19-dihydroxy-6-(hydroxymethyl)-10-oxo-3-(sulfooxy)-8-oxa-1,9,13,15,18-pentaazapentacyclo[9.5.2.13,16.05,9.012,16]nonadeca-14,17-dien-13-yl]methyl -hydroxycarbamat [German] [ACD/IUPAC Name]
[(3R,5S,6S,11R,12S,16S)-19,19-Dihydroxy-6-(hydroxymethyl)-14,17-diimino-10-oxo-3-(sulfooxy)-8-oxa-1,9,13,15,18-pentaazapentacyclo[9.5.2.13,16.05,9.012,16]nonadec-13-yl]methyl hydroxycarbamate [ACD/IUPAC Name]
[(3R,5S,6S,11R,12S,16S)-19,19-Dihydroxy-6-(hydroxymethyl)-14,17-diimino-10-oxo-3-(sulfooxy)-8-oxa-1,9,13,15,18-pentaazapentacyclo[9.5.2.13,16.05,9.012,16]nonadec-13-yl]methyl-hydroxycarbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-hydroxy-, [(2Z,3aS,6R,7aS,8S,13R,13aS)-2,15-diamino-5,6,7,7a,8,9,13,13a-octahydro-16,16-dihydroxy-8-(hydroxymethyl)-12-oxo-6-(sulfooxy)-3a,6-methano-13,4-(nitrilometheno)imidazo[4,5-g ]isoxazolo[2,3-a][1,6]diazecin-1(12H)-yl]methyl ester [ACD/Index Name]
Carbamic acid, N-hydroxy-, [(3aS,6R,7aS,8S,13R,13aS)-decahydro-16,16-dihydroxy-8-(hydroxymethyl)-2,15-diimino-12-oxo-6-(sulfooxy)-13,4-(iminomethano)-3a,6-methanoimidazo[4,5-g]isoxazolo[2,3-a][1,6]dia zecin-1(12H)-yl]methyl ester [ACD/Index Name]
Hydroxycarbamate de [(3R,5S,6S,11R,12S,14Z,16S,17Z)-14,17-diamino-19,19-dihydroxy-6-(hydroxyméthyl)-10-oxo-3-(sulfooxy)-8-oxa-1,9,13,15,18-pentaazapentacyclo[9.5.2.13,16.05,9.012,16]nonadéca-14, 
17-dién-13-yl]méthyle [French] [ACD/IUPAC Name]
Hydroxycarbamate de [(3R,5S,6S,11R,12S,16S)-19,19-dihydroxy-6-(hydroxyméthyl)-14,17-diimino-10-oxo-3-(sulfooxy)-8-oxa-1,9,13,15,18-pentaazapentacyclo[9.5.2.13,16.05,9.012,16]nonadéc-13-yl]méthyl e [French] [ACD/IUPAC Name]
zetekitoxin AB

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.972
Molar Refractivity: 109.9±0.5 cm3
#H bond acceptors: 20
#H bond donors: 10
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: -3.55
ACD/LogD (pH 5.5): -7.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 299 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 160.3±7.0 dyne/cm
Molar Volume: 224.0±7.0 cm3

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