ChemSpider 2D Image | (1S)-6-O-Acetyl-3-O-[(4xi)-4-C-acetyl-2,6-dideoxy-3-O-methyl-alpha-L-threo-hexopyranosyl]-1-[(1R)-4-amino-3-carboxy-1-hydroxy-2,5-dioxo-3-cyclohexen-1-yl]-1,5-anhydro-4-O-[(2Z)-2-isothiocyanato-2-bute noyl]-D-allitol | C29H36N2O16S

(1S)-6-O-Acetyl-3-O-[(4ξ)-4-C-acetyl-2,6-dideoxy-3-O-methyl-α-L-threo-hexopyranosyl]-1-[(1R)-4-amino-3-carboxy-1-hydroxy-2,5-dioxo-3-cyclohexen-1-yl]-1,5-anhydro-4-O-[(2Z)-2-isothiocyanato-2-bute noyl]-D-allitol

  • Molecular FormulaC29H36N2O16S
  • Average mass700.665 Da
  • Monoisotopic mass700.178528 Da
  • ChemSpider ID8231071

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 10 defined stereocentres

More details:

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

(1S)-6-O-Acetyl-3-O-[(4ξ)-4-C-acetyl-2,6-dideoxy-3-O-methyl-α-L-threo-hexopyranosyl]-1-[(1R)-4-amino-3-carboxy-1-hydroxy-2,5-dioxo-3-cyclohexen-1-yl]-1,5-anhydro-4-O-[(2Z)-2-isothiocyanato-2-bute noyl]-D-allitol [ACD/IUPAC Name]
(1S)-6-O-Acetyl-3-O-[(4ξ)-4-C-acetyl-2,6-didesoxy-3-O-methyl-α-L-threo-hexopyranosyl]-1-[(1R)-4-amino-3-carboxy-1-hydroxy-2,5-dioxo-3-cyclohexen-1-yl]-1,5-anhydro-4-O-[(2Z)-2-isothiocyanato-2-but enoyl]-D-allitol [German] [ACD/IUPAC Name]
(1S)-6-O-Acétyl-3-O-[(4ξ)-4-C-acétyl-2,6-didésoxy-3-O-méthyl-α-L-thréo-hexopyranosyl]-1-[(1R)-4-amino-3-carboxy-1-hydroxy-2,5-dioxo-3-cyclohexén-1-yl]-1,5-anhydro-4-O-[(2Z)-2-isothiocyanato-2-but enoyl]-D-allitol [French] [ACD/IUPAC Name]
D-Allitol, 3-O-[(4ξ)-4-C-acetyl-2,6-dideoxy-3-O-methyl-α-L-threo-hexopyranosyl]-1-C-[(1R)-4-amino-3-carboxy-1-hydroxy-2,5-dioxo-3-cyclohexen-1-yl]-1,5-anhydro-4-O-[(2Z)-2-isothiocyanato-1-oxo-2-b uten-1-yl]-, 6-acetate, (1S)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 878.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 145.1±6.0 kJ/mol
Flash Point: 485.3±34.3 °C
Index of Refraction: 1.635
Molar Refractivity: 157.8±0.5 cm3
#H bond acceptors: 18
#H bond donors: 6
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 2.30
ACD/LogD (pH 5.5): -1.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 309 Å2
Polarizability: 62.6±0.5 10-24cm3
Surface Tension: 60.4±7.0 dyne/cm
Molar Volume: 440.9±7.0 cm3

Click to predict properties on the Chemicalize site


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