ChemSpider 2D Image | (2S,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6R)-3-Acetamido-2,5-dihydroxy-6-(sulfooxy)tetrahydro-2H-pyran-4-yl]oxy}-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid (non-preferred name) | C13H21NO15S

(2S,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6R)-3-Acetamido-2,5-dihydroxy-6-(sulfooxy)tetrahydro-2H-pyran-4-yl]oxy}-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid (non-preferred name)

  • Molecular FormulaC13H21NO15S
  • Average mass463.368 Da
  • Monoisotopic mass463.063202 Da
  • ChemSpider ID114813118

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2S,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6R)-3-Acetamido-2,5-dihydroxy-6-(sulfooxy)tetrahydro-2H-pyran-4-yl]oxy}-3,4,5-trihydroxytetrahydro-2H-pyran-2-carbonsäure (non-preferred name) [German] [ACD/IUPAC Name]
(2S,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6R)-3-Acetamido-2,5-dihydroxy-6-(sulfooxy)tetrahydro-2H-pyran-4-yl]oxy}-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid (non-preferred name) [ACD/IUPAC Name]
Acide (2S,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6R)-3-acétamido-2,5-dihydroxy-6-(sulfooxy)tétrahydro-2H-pyran-4-yl]oxy}-3,4,5-trihydroxytétrahydro-2H-pyrane-2-carboxylique (non-preferred name) [French] [ACD/IUPAC Name]

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.662
Molar Refractivity: 88.3±0.4 cm3
#H bond acceptors: 16
#H bond donors: 8
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -3.96
ACD/LogD (pH 5.5): -9.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 267 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 119.7±5.0 dyne/cm
Molar Volume: 238.8±5.0 cm3

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