ChemSpider 2D Image | Calicheamicin Gamma-1-Oligosaccharide | C38H61IN2O17S

Calicheamicin γ-1-Oligosaccharide

  • Molecular FormulaC38H61IN2O17S
  • Average mass976.864 Da
  • Monoisotopic mass976.273560 Da
  • ChemSpider ID8593890

  • defined stereocentres - 17 of 17 defined stereocentres

More details:

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

4-{[(2S,3R,4R,5S,6S)-3,5-Dihydroxy-4-méthoxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}-3-iodo-5,6-diméthoxy-2-méthylbenzènecarbothioate de S-[(2R,3S,4S,6S)-6-({[(2R,3S,4S,5R,6R)-5-{[(2S,4S,5S)-5-(éthylami no)-4-méthoxytétrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-méthoxy-2-méthyltétrahydro-2H-pyran-3-yl]amino}oxy)-4-hydroxy-2-méthyltétrahydro-2H-pyran-3-yle] [French] [ACD/IUPAC Name]
Calicheamicin γ-1-Oligosaccharide
S-[(2R,3S,4S,6S)-6-({[(2R,3S,4S,5R,6R)-5-{[(2S,4S,5S)-5-(Ethylamino)-4-methoxytetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-methoxy-2-methyltetrahydro-2H-pyran-3-yl]amino}oxy)-4-hydroxy-2-methyltetrahydro -2H-pyran-3-yl] 4-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3-iodo-5,6-dimethoxy-2-methylbenzenecarbothioate [ACD/IUPAC Name]
S-[(2R,3S,4S,6S)-6-({[(2R,3S,4S,5R,6R)-5-{[(2S,4S,5S)-5-(Ethylamino)-4-methoxytetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-methoxy-2-methyltetrahydro-2H-pyran-3-yl]amino}oxy)-4-hydroxy-2-methyltetrahydro -2H-pyran-3-yl]-4-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3-iod-5,6-dimethoxy-2-methylbenzolcarbothioat [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 967.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 147.7±3.0 kJ/mol
Flash Point: 539.1±37.1 °C
Index of Refraction: 1.601
Molar Refractivity: 221.8±0.4 cm3
#H bond acceptors: 19
#H bond donors: 6
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 3.63
ACD/LogD (pH 5.5): -0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 1.05
ACD/KOC (pH 7.4): 12.18
Polar Surface Area: 258 Å2
Polarizability: 87.9±0.5 10-24cm3
Surface Tension: 63.5±5.0 dyne/cm
Molar Volume: 647.0±5.0 cm3

Click to predict properties on the Chemicalize site


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