ChemSpider 2D Image | (4S,5R,6R,7R,8R)-5-Acetamido-9-{[(3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)carbamothioyl]amino}-4,6,7,8-tetrahydroxy-2-oxononanoic acid | C32H31N3O13S

(4S,5R,6R,7R,8R)-5-Acetamido-9-{[(3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)carbamothioyl]amino}-4,6,7,8-tetrahydroxy-2-oxononanoic acid

  • Molecular FormulaC32H31N3O13S
  • Average mass697.666 Da
  • Monoisotopic mass697.157776 Da
  • ChemSpider ID2301463

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(4S,5R,6R,7R,8R)-5-Acetamido-9-{[(3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)carbamothioyl]amino}-4,6,7,8-tetrahydroxy-2-oxononanoic acid [ACD/IUPAC Name]
(4S,5R,6R,7R,8R)-5-Acetamido-9-{[(3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)carbamothioyl]amino}-4,6,7,8-tetrahydroxy-2-oxononansäure [German] [ACD/IUPAC Name]
Acide (4S,5R,6R,7R,8R)-5-acétamido-9-{[(3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)carbamothioyl]amino}-4,6,7,8-tétrahydroxy-2-oxononanoïque [French] [ACD/IUPAC Name]
D-glycero-D-galacto-2-Nonulosonic acid, 5-(acetylamino)-3,5,9-trideoxy-9-[[[(3',6'-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthen]-5-yl)amino]thioxomethyl]amino]- [ACD/Index Name]
118694-47-6 [RN]
3-Fluoresceinyl-neuac
5-Acetamido-9-(3-fluoresceinylthioureido)-3,5,9-trideoxy-2-nonulosonsonic acid
Neuraminic acid,N-acetyl-9-deoxy-9-[[[(3',6'-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthen]-5-yl)amino]thioxomethyl]amino]-

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.773
Molar Refractivity: 169.5±0.4 cm3
#H bond acceptors: 16
#H bond donors: 10
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: -0.86
ACD/LogD (pH 5.5): -2.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 297 Å2
Polarizability: 67.2±0.5 10-24cm3
Surface Tension: 118.1±5.0 dyne/cm
Molar Volume: 406.7±5.0 cm3

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