ChemSpider 2D Image | (2S,3aR,5aS,5bS,9R,13S,14R,16aS,16bS)-13-{[(2R,5S,6R)-5-(Dimethylamino)-6-methyltetrahydro-2H-pyran-2-yl]oxy}-9-isopropyl-4,14-dimethyl-7,15-dioxo-2,3,3a,5a,5b,6,7,9,10,11,12,13,14,15,16a,16b-hexadeca hydro-1H-as-indaceno[3,2-d]oxacyclododecin-2-yl 6-deoxy-2,3,4-tri-O-methyl-alpha-L-mannopyranoside | C43H69NO10

(2S,3aR,5aS,5bS,9R,13S,14R,16aS,16bS)-13-{[(2R,5S,6R)-5-(Dimethylamino)-6-methyltetrahydro-2H-pyran-2-yl]oxy}-9-isopropyl-4,14-dimethyl-7,15-dioxo-2,3,3a,5a,5b,6,7,9,10,11,12,13,14,15,16a,16b-hexadeca hydro-1H-as-indaceno[3,2-d]oxacyclododecin-2-yl 6-deoxy-2,3,4-tri-O-methyl-α-L-mannopyranoside

  • Molecular FormulaC43H69NO10
  • Average mass760.009 Da
  • Monoisotopic mass759.492126 Da
  • ChemSpider ID17257340

  • defined stereocentres - 17 of 17 defined stereocentres

More details:

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

(2S,3aR,5aS,5bS,9R,13S,14R,16aS,16bS)-13-{[(2R,5S,6R)-5-(Dimethylamino)-6-methyltetrahydro-2H-pyran-2-yl]oxy}-9-isopropyl-4,14-dimethyl-7,15-dioxo-2,3,3a,5a,5b,6,7,9,10,11,12,13,14,15,16a,16b-hexadeca ;hydro-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]-2,3,3a,5a,5b,6,9,10, 11,12,13,14,16a,16b-tetradecahydro-4,14-dimethyl-9-(1-methylethyl)-, (2S,3aR,5aS,5bS,9R,13S,14R,16aS,16bS)- [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: 811.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 118.0±3.0 kJ/mol
Flash Point: 444.8±34.3 °C
Index of Refraction: 1.537
Molar Refractivity: 205.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 5.73
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 28.78
ACD/KOC (pH 5.5): 61.40
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 1072.10
ACD/KOC (pH 7.4): 2287.06
Polar Surface Area: 111 Å2
Polarizability: 81.6±0.5 10-24cm3
Surface Tension: 44.8±5.0 dyne/cm
Molar Volume: 659.7±5.0 cm3

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