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

(2R,3aR,5aR,5bS,9R,13S,14R,16aS,16bR)-9-Cyclobutyl-13-{[(2R,5S,6R)-5-(dimethylamino)-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-methyl-7,15-dioxo-2,3,3a,4,5,5a,5b,6,7,9,10,11,12,13,14,15,16a,16b-octadec ahydro-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 ID17257335

  • defined stereocentres - 17 of 17 defined stereocentres

More details:

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

(2R,3aR,5aR,5bS,9R,13S,14R,16aS,16bR)-9-Cyclobutyl-13-{[(2R,5S,6R)-5-(dimethylamino)-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-methyl-7,15-dioxo-2,3,3a,4,5,5a,5b,6,7,9,10,11,12,13,14,15,16a,16b-octadec ;ahydro-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, 9-cyclobutyl-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, 4,5,5a,5b,6,9,10,11,12,13,14,16a,16b-hexadecahydro-14-methyl-, (2R,3aR,5aR,5bS,9R,13S,14R,16aS,16bR)- [ACD/Index Name]
(2R,3aR,5aR,5bS,9R,13S,14R,16aS,16bR)-9-cyclobutyl-13-{[(2R,5S,6R)-5-(dimethylamino)-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-methyl-7,15-dioxo-2,3,3a,4,5,5a,5b,6,7,9,10,11,12,13,14,15,16a,16b-octadecahydro-1H-as-indaceno[3,2-d]oxacyclododecin-2-yl 6-deoxy-2,3,4-tri-O-methyl-α-L-mannopyranoside
1H-as-indaceno[3,2-d]oxacyclododecin-7,15-dione, 9-cyclobutyl-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,4,5,5a,5b,6,9,10,11,12,13,14,16a,16b-hexadecahydro-14-methyl-, (2R,3aR,5aR,5bS,9R,13S,14R,16aS,16bR)-
5,6-Dihydro-21-desethyl-21-cyclobutylspinosyn A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL501700/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 818.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 118.9±3.0 kJ/mol
Flash Point: 448.6±34.3 °C
Index of Refraction: 1.543
Molar Refractivity: 204.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 13.56
ACD/KOC (pH 5.5): 35.82
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 504.96
ACD/KOC (pH 7.4): 1334.18
Polar Surface Area: 111 Å2
Polarizability: 80.9±0.5 10-24cm3
Surface Tension: 46.7±5.0 dyne/cm
Molar Volume: 647.8±5.0 cm3

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