ChemSpider 2D Image | (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-Trihydroxy-N,2-dimethyl-6-(methylamino)-4-oxodecahydro-2H-pyrano[2,3-b][1,4]benzodioxin-8-aminium | C14H25N2O7

(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-Trihydroxy-N,2-dimethyl-6-(methylamino)-4-oxodecahydro-2H-pyrano[2,3-b][1,4]benzodioxin-8-aminium

  • Molecular FormulaC14H25N2O7
  • Average mass333.357 Da
  • Monoisotopic mass333.165619 Da
  • ChemSpider ID128920002

  • Charge - Charge

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-Trihydroxy-N,2-dimethyl-6-(methylamino)-4-oxodecahydro-2H-pyrano[2,3-b][1,4]benzodioxin-8-aminium [German] [ACD/IUPAC Name]
(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-Trihydroxy-N,2-dimethyl-6-(methylamino)-4-oxodecahydro-2H-pyrano[2,3-b][1,4]benzodioxin-8-aminium [ACD/IUPAC Name]
(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-Trihydroxy-N,2-diméthyl-6-(méthylamino)-4-oxodécahydro-2H-pyrano[2,3-b][1,4]benzodioxin-8-aminium [French] [ACD/IUPAC Name]
4H-Pyrano[2,3-b][1,4]benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, conjugate monoacid, (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)- [ACD/Index Name]
spectinomycin [INN] [Wiki]
spectinomycin(1+)
  • Miscellaneous

    • Chemical Class:

      A secondary ammonium ion derived from spectinomycin by protonation of the secondary amino group located between the two alcoholic hydroxy groups. ChEBI CHEBI:146260

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

Density:
Boiling Point: 583.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.1±6.0 kJ/mol
Flash Point: 306.4±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 1.27
ACD/LogD (pH 5.5): -3.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 134 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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