ChemSpider 2D Image | 3-O-[(3Z,5S,6Z,8R,9Z,11S,12Z,14R)-5-(4-Amino-4-carboxybutyl)-2-carboxy-8-(2-carboxyethyl)-4,7,10,13-tetrahydroxy-11-methyl-3,6,9,12-tetraazapentadeca-3,6,9,12-tetraen-14-yl]-1,5-anhydro-2-deoxy-2-[(Z) -(1-hydroxyethylidene)amino]-D-glucitol | C29H48N6O15

3-O-[(3Z,5S,6Z,8R,9Z,11S,12Z,14R)-5-(4-Amino-4-carboxybutyl)-2-carboxy-8-(2-carboxyethyl)-4,7,10,13-tetrahydroxy-11-methyl-3,6,9,12-tetraazapentadeca-3,6,9,12-tetraen-14-yl]-1,5-anhydro-2-deoxy-2-[(Z) -(1-hydroxyethylidene)amino]-D-glucitol

  • Molecular FormulaC29H48N6O15
  • Average mass720.723 Da
  • Monoisotopic mass720.317749 Da
  • ChemSpider ID59695452

  • defined stereocentres - 8 of 10 defined stereocentres

More details:

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

3-O-[(3Z,5S,6Z,8R,9Z,11S,12Z,14R)-5-(4-Amino-4-carboxybutyl)-2-carboxy-8-(2-carboxyethyl)-4,7,10,13-tetrahydroxy-11-methyl-3,6,9,12-tetraazapentadeca-3,6,9,12-tetraen-14-yl]-1,5-anhydro-2-deoxy-2-[(Z) -(1-hydroxyethylidene)amino]-D-glucitol [ACD/IUPAC Name]
3-O-[(3Z,5S,6Z,8R,9Z,11S,12Z,14R)-5-(4-Amino-4-carboxybutyl)-2-carboxy-8-(2-carboxyethyl)-4,7,10,13-tetrahydroxy-11-methyl-3,6,9,12-tetraazapentadeca-3,6,9,12-tetraen-14-yl]-1,5-anhydro-2-desoxy-2-[(Z )-(1-hydroxyethyliden)amino]-D-glucitol [German] [ACD/IUPAC Name]
3-O-[(3Z,5S,6Z,8R,9Z,11S,12Z,14R)-5-(4-Amino-4-carboxybutyl)-2-carboxy-8-(2-carboxyéthyl)-4,7,10,13-tétrahydroxy-11-méthyl-3,6,9,12-tétraazapentadéca-3,6,9,12-tétraén-14-yl]-1,5-anhydro-2-désoxy-2-[(Z )-(1-hydroxyéthylidène)amino]-D-glucitol [French] [ACD/IUPAC Name]
D-Glucitol, 3-O-[(1R,2Z,4S,5Z,7R,8Z,10S,11Z)-10-(4-amino-4-carboxybutyl)-13-carboxy-7-(2-carboxyethyl)-2,5,8,11-tetrahydroxy-1,4-dimethyl-3,6,9,12-tetraazatetradeca-2,5,8,11-tetraen-1-yl]-1,5-anhydro- 2-deoxy-2-[[(1Z)-1-hydroxyethylidene]amino]- [ACD/Index Name]
1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide

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

Density: 1.6±0.1 g/cm3
Boiling Point: 1032.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 171.0±6.0 kJ/mol
Flash Point: 578.5±37.1 °C
Index of Refraction: 1.625
Molar Refractivity: 164.0±0.5 cm3
#H bond acceptors: 21
#H bond donors: 12
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: 0.52
ACD/LogD (pH 5.5): -5.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 360 Å2
Polarizability: 65.0±0.5 10-24cm3
Surface Tension: 63.0±7.0 dyne/cm
Molar Volume: 463.9±7.0 cm3

Click to predict properties on the Chemicalize site


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