ChemSpider 2D Image | 4'-NITROPHENYL-3I-THIOLAMINARITRIOSIDE | C24H35NO17S

4'-NITROPHENYL-3I-THIOLAMINARITRIOSIDE

  • Molecular FormulaC24H35NO17S
  • Average mass641.596 Da
  • Monoisotopic mass641.162598 Da
  • ChemSpider ID26330171

  • defined stereocentres - 15 of 15 defined stereocentres

More details:

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

4-Nitrophenyl β-D-glucopyranosyl-(1->3)-3-thio-β-L-glucopyranosyl-(1->3)-β-L-allopyranoside [ACD/IUPAC Name]
4'-NITROPHENYL-3I-THIOLAMINARITRIOSIDE
4-Nitrophenyl-β-D-glucopyranosyl-(1->3)-3-thio-β-L-glucopyranosyl-(1->3)-β-L-allopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranosyl-(1->3)-3-thio-β-L-glucopyranosyl-(1->3)-β-L-allopyranoside de 4-nitrophényle [French] [ACD/IUPAC Name]
β-L-Allopyranoside, 4-nitrophenyl O-β-D-glucopyranosyl-(1->3)-O-3-thio-β-L-glucopyranosyl-(1->3)- [ACD/Index Name]
(2S,3R,4S,5S,6R)-2-{[(2R,3R,4R,5S,6S)-2-{[(2S,3S,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]sulfanyl}-6-(hydroxymethyl)oxane-3,
(2S,3R,4S,5S,6R)-2-{[(2R,3R,4R,5S,6S)-2-{[(2S,3S,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol
4,5-triol

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

Density: 1.8±0.1 g/cm3
Boiling Point: 1031.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 157.9±3.0 kJ/mol
Flash Point: 577.5±34.3 °C
Index of Refraction: 1.706
Molar Refractivity: 141.8±0.4 cm3
#H bond acceptors: 18
#H bond donors: 10
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -1.33
ACD/LogD (pH 5.5): -2.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.41
ACD/LogD (pH 7.4): -2.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.41
Polar Surface Area: 320 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 112.9±5.0 dyne/cm
Molar Volume: 364.2±5.0 cm3

Click to predict properties on the Chemicalize site


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