ChemSpider 2D Image | (3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one | C30H46N4O4

(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one

  • Molecular FormulaC30H46N4O4
  • Average mass526.711 Da
  • Monoisotopic mass526.351929 Da
  • ChemSpider ID34515894

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,8S,9S)-14-(Dimethylamino)-11-[(2R)-1-hydroxy-2-propanyl]-2,9-dimethyl-8-{[methyl(4-pyridinylmethyl)amino]methyl}-3,4,5,6,8,9,10,11-octahydro-2H,12H-1,7,11-benzodioxazacyclotetradecin-12-on [German] [ACD/IUPAC Name]
(2R,8S,9S)-14-(Dimethylamino)-11-[(2R)-1-hydroxy-2-propanyl]-2,9-dimethyl-8-{[methyl(4-pyridinylmethyl)amino]methyl}-3,4,5,6,8,9,10,11-octahydro-2H,12H-1,7,11-benzodioxazacyclotetradecin-12-one [ACD/IUPAC Name]
(2R,8S,9S)-14-(Diméthylamino)-11-[(2R)-1-hydroxy-2-propanyl]-2,9-diméthyl-8-{[méthyl(4-pyridinylméthyl)amino]méthyl}-3,4,5,6,8,9,10,11-octahydro-2H,12H-1,7,11-benzodioxazacyclotétradécin-12-one [French] [ACD/IUPAC Name]
(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
2H,12H-1,7,11-Benzodioxaazacyclotetradecin-12-one, 14-(dimethylamino)-3,4,5,6,8,9,10,11-octahydro-11-[(1R)-2-hydroxy-1-methylethyl]-2,9-dimethyl-8-[[methyl(4-pyridinylmethyl)amino]methyl]-, (2R,8S,9S) - [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 689.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.1±3.0 kJ/mol
Flash Point: 370.5±31.5 °C
Index of Refraction: 1.533
Molar Refractivity: 152.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 3.87
ACD/KOC (pH 5.5): 29.80
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 141.73
ACD/KOC (pH 7.4): 1091.02
Polar Surface Area: 78 Å2
Polarizability: 60.4±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 490.7±3.0 cm3

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