ChemSpider 2D Image | (2R,3S,6R)-6-({(2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-2-[(6-Deoxy-2,3,4-tri-O-methyl-alpha-L-mannopyranosyl)oxy]-9-ethyl-14-methyl-7,15-dioxo-2,3,3a,5a,5b,6,7,9,10,11,12,13,14,15,16a,16b-hexadecahydro- 1H-as-indaceno[3,2-d]oxacyclododecin-13-yl}oxy)-N,N,2-trimethyltetrahydro-2H-pyran-3-aminium | C41H66NO10

(2R,3S,6R)-6-({(2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-2-[(6-Deoxy-2,3,4-tri-O-methyl-α-L-mannopyranosyl)oxy]-9-ethyl-14-methyl-7,15-dioxo-2,3,3a,5a,5b,6,7,9,10,11,12,13,14,15,16a,16b-hexadecahydro- 1H-as-indaceno[3,2-d]oxacyclododecin-13-yl}oxy)-N,N,2-trimethyltetrahydro-2H-pyran-3-aminium

  • Molecular FormulaC41H66NO10
  • Average mass732.963 Da
  • Monoisotopic mass732.468140 Da
  • ChemSpider ID78433965

  • Charge - Charge

    defined stereocentres - 17 of 17 defined stereocentres

More details:

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

(2R,3S,6R)-6-({(2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-2-[(6-Deoxy-2,3,4-tri-O-methyl-α-L-mannopyranosyl)oxy]-9-ethyl-14-methyl-7,15-dioxo-2,3,3a,5a,5b,6,7,9,10,11,12,13,14,15,16a,16b-hexadecahydro- 1H-as-indaceno[3,2-d]oxacyclododecin-13-yl}oxy)-N,N,2-trimethyltetrahydro-2H-pyran-3-aminium [ACD/IUPAC Name]
2H-Pyran-3-aminium, 6-[[(2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-2-[(6-deoxy-2,3,4-tri-O-methyl-α-L-mannopyranosyl)oxy]-9-ethyl-2,3,3a,5a,5b,6,7,9,10,11,12,13,14,15,16a,16b-hexadecahydro-14-methyl-7, 15-dioxo-1H-as-indaceno[3,2-d]oxacyclododecin-13-yl]oxy]tetrahydro-N,N,2-trimethyl-, (2R,3S,6R)- [ACD/Index Name]

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

Density:
Boiling Point: 801.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 116.5±3.0 kJ/mol
Flash Point: 438.5±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 5.89
ACD/KOC (pH 5.5): 19.72
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 219.25
ACD/KOC (pH 7.4): 734.33
Polar Surface Area: 112 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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