ChemSpider 2D Image | (3R,3'R,4R,4'R,5S,5'S,6S,6'R)-3'-Acetamido-2',3,4,4',5,5'-hexahydroxy-6'-(hydroxymethyl)octahydro-2H,2'H-2,2'-bipyran-6-carboxylic acid (non-preferred name) | C14H23NO12

(3R,3'R,4R,4'R,5S,5'S,6S,6'R)-3'-Acetamido-2',3,4,4',5,5'-hexahydroxy-6'-(hydroxymethyl)octahydro-2H,2'H-2,2'-bipyran-6-carboxylic acid (non-preferred name)

  • Molecular FormulaC14H23NO12
  • Average mass397.332 Da
  • Monoisotopic mass397.122040 Da
  • ChemSpider ID78315997

  • defined stereocentres - 8 of 10 defined stereocentres

More details:

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

(3R,3'R,4R,4'R,5S,5'S,6S,6'R)-3'-Acetamido-2',3,4,4',5,5'-hexahydroxy-6'-(hydroxymethyl)octahydro-2H,2'H-2,2'-bipyran-6-carbonsäure (non-preferred name) [German] [ACD/IUPAC Name]
(3R,3'R,4R,4'R,5S,5'S,6S,6'R)-3'-Acetamido-2',3,4,4',5,5'-hexahydroxy-6'-(hydroxymethyl)octahydro-2H,2'H-2,2'-bipyran-6-carboxylic acid (non-preferred name) [ACD/IUPAC Name]
Acide (3R,3'R,4R,4'R,5S,5'S,6S,6'R)-3'-acétamido-2',3,4,4',5,5'-hexahydroxy-6'-(hydroxyméthyl)octahydro-2H,2'H-2,2'-bipyrane-6-carboxylique (non-preferred name) [French] [ACD/IUPAC Name]
D-gluco-L-gulo-7-Dodeculopyranosonic acid, 8-(acetylamino)-2,6-anhydro-8-deoxy-, (6ξ)- [ACD/Index Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 886.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 146.4±6.0 kJ/mol
Flash Point: 490.2±34.3 °C
Index of Refraction: 1.667
Molar Refractivity: 82.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 9
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -0.28
ACD/LogD (pH 5.5): -3.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 226 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 115.8±5.0 dyne/cm
Molar Volume: 221.0±5.0 cm3

Click to predict properties on the Chemicalize site


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