ChemSpider 2D Image | N-{(2R,8S,9S)-8-{[(1,3-Benzodioxol-5-ylmethyl)(methyl)amino]methyl}-11-[(2R)-1-hydroxy-2-propanyl]-2,9-dimethyl-12-oxo-3,4,5,6,9,10,11,12-octahydro-2H,8H-1,7,11-benzodioxazacyclotetradecin-14-yl}-4-(d imethylamino)butanamide | C36H54N4O7

N-{(2R,8S,9S)-8-{[(1,3-Benzodioxol-5-ylmethyl)(methyl)amino]methyl}-11-[(2R)-1-hydroxy-2-propanyl]-2,9-dimethyl-12-oxo-3,4,5,6,9,10,11,12-octahydro-2H,8H-1,7,11-benzodioxazacyclotetradecin-14-yl}-4-(d imethylamino)butanamide

  • Molecular FormulaC36H54N4O7
  • Average mass654.837 Da
  • Monoisotopic mass654.399231 Da
  • ChemSpider ID34963470

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

Butanamide, N-[(2R,8S,9S)-8-[[(1,3-benzodioxol-5-ylmethyl)methylamino]methyl]-3,4,5,6,9,10,11,12-octahydro-11-[(1R)-2-hydroxy-1-methylethyl]-2,9-dimethyl-12-oxo-2H,8H-1,7,11-benzodioxaazacyclotetradec in-14-yl]-4-(dimethylamino)- [ACD/Index Name]
N-{(2R,8S,9S)-8-{[(1,3-Benzodioxol-5-ylmethyl)(methyl)amino]methyl}-11-[(2R)-1-hydroxy-2-propanyl]-2,9-dimethyl-12-oxo-3,4,5,6,9,10,11,12-octahydro-2H,8H-1,7,11-benzodioxazacyclotetradecin-14-yl}-4-(d imethylamino)butanamid [German] [ACD/IUPAC Name]
N-{(2R,8S,9S)-8-{[(1,3-Benzodioxol-5-ylmethyl)(methyl)amino]methyl}-11-[(2R)-1-hydroxy-2-propanyl]-2,9-dimethyl-12-oxo-3,4,5,6,9,10,11,12-octahydro-2H,8H-1,7,11-benzodioxazacyclotetradecin-14-yl}-4-(d imethylamino)butanamide [ACD/IUPAC Name]
N-{(2R,8S,9S)-8-{[(1,3-Benzodioxol-5-ylméthyl)(méthyl)amino]méthyl}-11-[(2R)-1-hydroxy-2-propanyl]-2,9-diméthyl-12-oxo-3,4,5,6,9,10,11,12-octahydro-2H,8H-1,7,11-benzodioxazacyclotétradécin-14-yl}-4-(d iméthylamino)butanamide [French] [ACD/IUPAC Name]
4-(dimethylamino)-N-[(3R,9S,10S)-12-[(1R)-2-hydroxy-1-methyl-ethyl]-13-keto-3,10-dimethyl-9-[[methyl(piperonyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butyramide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 800.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.0±3.0 kJ/mol
Flash Point: 437.6±32.9 °C
Index of Refraction: 1.546
Molar Refractivity: 182.7±0.3 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 3.88
ACD/LogD (pH 5.5): -0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.53
Polar Surface Area: 113 Å2
Polarizability: 72.4±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 577.0±3.0 cm3

Click to predict properties on the Chemicalize site


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