ChemSpider 2D Image | (2R,3aS,5aS,5bS,9S,13S,14R,16aS,16bR)-13-{[(2R,5S,6R)-5-(Dimethylamino)-6-methyltetrahydro-2H-pyran-2-yl]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-2-yl 6-deoxy-2,3,4-tri-O-methyl-alpha-L-mannopyranoside | C41H65NO10

(2R,3aS,5aS,5bS,9S,13S,14R,16aS,16bR)-13-{[(2R,5S,6R)-5-(Dimethylamino)-6-methyltetrahydro-2H-pyran-2-yl]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-2-yl 6-deoxy-2,3,4-tri-O-methyl-α-L-mannopyranoside

  • Molecular FormulaC41H65NO10
  • Average mass731.956 Da
  • Monoisotopic mass731.460876 Da
  • ChemSpider ID117035659

  • defined stereocentres - 17 of 17 defined stereocentres

More details:

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

(2R,3aS,5aS,5bS,9S,13S,14R,16aS,16bR)-13-{[(2R,5S,6R)-5-(Dimethylamino)-6-methyltetrahydro-2H-pyran-2-yl]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-2-yl 6-deoxy-2,3,4-tri-O-methyl-α-L-mannopyranoside [ACD/IUPAC Name]
1H-as-Indaceno[3,2-d]oxacyclododecin-7,15-dione, 2-[(6-deoxy-2,3,4-tri-O-methyl-α-L-mannopyranosyl)oxy]-13-[[(2R,5S,6R)-5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl]oxy]-9-ethyl-2,3,3a,5a,5b ,6,9,10,11,12,13,14,16a,16b-tetradecahydro-14-methyl-, (2R,3aS,5aS,5bS,9S,13S,14R,16aS,16bR)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
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: 1.540
Molar Refractivity: 196.9±0.4 cm3
#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: 111 Å2
Polarizability: 78.1±0.5 10-24cm3
Surface Tension: 45.8±5.0 dyne/cm
Molar Volume: 627.3±5.0 cm3

Click to predict properties on the Chemicalize site


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