ChemSpider 2D Image | 1,5-Anhydro-2-deoxy-2-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino}-D-allitol | C13H23NO8

1,5-Anhydro-2-deoxy-2-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino}-D-allitol

  • Molecular FormulaC13H23NO8
  • Average mass321.324 Da
  • Monoisotopic mass321.142365 Da
  • ChemSpider ID59701734

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

1,5-Anhydro-2-deoxy-2-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino}-D-allitol [ACD/IUPAC Name]
1,5-Anhydro-2-desoxy-2-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino}-D-allitol [German] [ACD/IUPAC Name]
1,5-Anhydro-2-désoxy-2-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxyméthyl)-2-cyclohexén-1-yl]amino}-D-allitol [French] [ACD/IUPAC Name]
D-Allitol, 1,5-anhydro-2-deoxy-2-[[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino]- [ACD/Index Name]
SALBOSTATIN

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

Density: 1.6±0.1 g/cm3
Boiling Point: 626.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 106.3±6.0 kJ/mol
Flash Point: 332.6±31.5 °C
Index of Refraction: 1.660
Molar Refractivity: 73.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 8
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -2.30
ACD/LogD (pH 5.5): -3.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 163 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 96.9±5.0 dyne/cm
Molar Volume: 199.8±5.0 cm3

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