Found 1 result

Search term: MF = 'C_{15}H_{29}N_{2}O_{11}S'
ChemSpider 2D Image | (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-Pentahydroxycyclohexyl 2-{[(2R)-2-ammonio-3-sulfanylpropanoyl]amino}-2-deoxy-alpha-D-glucopyranoside | C15H29N2O11S

(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-Pentahydroxycyclohexyl 2-{[(2R)-2-ammonio-3-sulfanylpropanoyl]amino}-2-deoxy-α-D-glucopyranoside

  • Molecular FormulaC15H29N2O11S
  • Average mass445.462 Da
  • Monoisotopic mass445.148651 Da
  • ChemSpider ID26331417

  • Charge - Charge

    defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-Pentahydroxycyclohexyl 2-{[(2R)-2-ammonio-3-sulfanylpropanoyl]amino}-2-deoxy-α-D-glucopyranoside [ACD/IUPAC Name]
(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-Pentahydroxycyclohexyl-2-{[(2R)-2-ammonio-3-sulfanylpropanoyl]amino}-2-desoxy-α-D-glucopyranosid [German] [ACD/IUPAC Name]
2-{[(2R)-2-Ammonio-3-sulfanylpropanoyl]amino}-2-désoxy-α-D-glucopyranoside de (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyle [French] [ACD/IUPAC Name]
α-D-Glucopyranoside, (1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl 2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-2-deoxy-, conjugate monoacid [ACD/Index Name]
1D-myo-inositol 2-(L-cysteiniumylamino)-2-deoxy-α-D-glucopyranoside
1D-myo-inositol 2-(L-cysteinylamino)-2-deoxy-α-D-glucopyranoside
1-O-(2-{[(2R)-2-azniumyl-3-sulfanylpropanoyl]amino}-2-deoxy-α-D-glucopyranosyl)-1D-myo-inositol
  • Miscellaneous

    • Chemical Class:

      Conjugate acid of 1D-myo-inositol 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranoside arising from protonation of ; the amino acid nitrogen. ChEBI CHEBI:58887
      Conjugate acid of 1D-myo-inositol 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranoside arising from protonation of the amino acid nitrogen. ChEBI CHEBI:58887

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

Density:
Boiling Point: 766.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 127.2±6.0 kJ/mol
Flash Point: 417.1±32.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 13
#H bond donors: 11
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -1.38
ACD/LogD (pH 5.5): -3.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 276 Å2
Polarizability:
Surface Tension:
Molar Volume:

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