ChemSpider 2D Image | DIHYDRO-ACARBOSE | C25H45NO18

DIHYDRO-ACARBOSE

  • Molecular FormulaC25H45NO18
  • Average mass647.621 Da
  • Monoisotopic mass647.263672 Da
  • ChemSpider ID26330238

  • defined stereocentres - 20 of 20 defined stereocentres

More details:

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

4,6-Dideoxy-4-{[(1S,2R,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}-β-D-glucopyranosyl-(1->4)-α-L-idopyranosyl-(1->4)-α-L-idopyranose [ACD/IUPAC Name]
4,6-Didesoxy-4-{[(1S,2R,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}-β-D-glucopyranosyl-(1->4)-α-L-idopyranosyl-(1->4)-α-L-idopyranose [German] [ACD/IUPAC Name]
4,6-Didésoxy-4-{[(1S,2R,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxyméthyl)cyclohexyl]amino}-β-D-glucopyranosyl-(1->4)-α-L-idopyranosyl-(1->4)-α-L-idopyranose [French] [ACD/IUPAC Name]
DIHYDRO-ACARBOSE
α-L-Idopyranose, O-4,6-dideoxy-4-[[(1S,2R,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]-β-D-glucopyranosyl-(1->4)-O-α-L-idopyranosyl-(1->4)- [ACD/Index Name]
(2R,3R,4R,5S,6S)-5-{[(2S,3R,4R,5S,6S)-5-{[(2S,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,2R,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)
(2R,3R,4R,5S,6S)-5-{[(2S,3R,4R,5S,6S)-5-{[(2S,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,2R,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol

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

Density: 1.7±0.1 g/cm3
Boiling Point: 951.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 157.1±6.0 kJ/mol
Flash Point: 529.2±34.3 °C
Index of Refraction: 1.674
Molar Refractivity: 141.5±0.4 cm3
#H bond acceptors: 19
#H bond donors: 14
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: -5.26
ACD/LogD (pH 5.5): -6.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 321 Å2
Polarizability: 56.1±0.5 10-24cm3
Surface Tension: 110.8±5.0 dyne/cm
Molar Volume: 377.2±5.0 cm3

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