ChemSpider 2D Image | (1Z,2E)-3-{4-[(6-Deoxy-beta-D-arabino-hexofuranosyl-5-ulose)oxy]-3-hydroxyphenyl}-2-methyl-N-[(3aS,4R,5S,6S,7R,7aR)-4,6,7-trihydroxyhexahydro-1,3-benzodioxol-5-yl]-2-propenimidic acid | C23H29NO12

(1Z,2E)-3-{4-[(6-Deoxy-β-D-arabino-hexofuranosyl-5-ulose)oxy]-3-hydroxyphenyl}-2-methyl-N-[(3aS,4R,5S,6S,7R,7aR)-4,6,7-trihydroxyhexahydro-1,3-benzodioxol-5-yl]-2-propenimidic acid

  • Molecular FormulaC23H29NO12
  • Average mass511.476 Da
  • Monoisotopic mass511.168976 Da
  • ChemSpider ID58837306

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1Z,2E)-3-{4-[(6-Deoxy-β-D-arabino-hexofuranosyl-5-ulose)oxy]-3-hydroxyphenyl}-2-methyl-N-[(3aS,4R,5S,6S,7R,7aR)-4,6,7-trihydroxyhexahydro-1,3-benzodioxol-5-yl]-2-propenimidic acid [ACD/IUPAC Name]
(1Z,2E)-3-{4-[(6-Desoxy-β-D-arabino-hexofuranosyl-5-ulose)oxy]-3-hydroxyphenyl}-2-methyl-N-[(3aS,4R,5S,6S,7R,7aR)-4,6,7-trihydroxyhexahydro-1,3-benzodioxol-5-yl]-2-propenimidsäure [German] [ACD/IUPAC Name]
2-Propenimidic acid, 3-[4-[(6-deoxy-β-D-arabino-hexofuranosyl-5-ulose)oxy]-3-hydroxyphenyl]-N-[(3aS,4R,5S,6S,7R,7aR)-hexahydro-4,6,7-trihydroxy-1,3-benzodioxol-5-yl]-2-methyl-, (1Z,2E)- [ACD/Index Name]
Acide (1Z,2E)-3-{4-[(6-désoxy-β-D-arabino-hexofuranosyl-5-ulose)oxy]-3-hydroxyphényl}-2-méthyl-N-[(3aS,4R,5S,6S,7R,7aR)-4,6,7-trihydroxyhexahydro-1,3-benzodioxol-5-yl]-2-propénimidique [French] [ACD/IUPAC Name]
hygromycin A

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

Density: 1.7±0.1 g/cm3
Boiling Point: 887.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.1±3.0 kJ/mol
Flash Point: 490.3±37.1 °C
Index of Refraction: 1.694
Molar Refractivity: 113.4±0.5 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 0.92
ACD/LogD (pH 5.5): -0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.14
ACD/LogD (pH 7.4): -0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.30
Polar Surface Area: 208 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 68.5±7.0 dyne/cm
Molar Volume: 295.5±7.0 cm3

Click to predict properties on the Chemicalize site


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