ChemSpider 2D Image | (8S,9R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one | C23H41N5O3

(8S,9R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one

  • Molecular FormulaC23H41N5O3
  • Average mass435.603 Da
  • Monoisotopic mass435.320953 Da
  • ChemSpider ID58167601

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(6R,7S)-6-{[(Cyclohexylmethyl)(methyl)amino]methyl}-9-[(2R)-1-hydroxy-2-propanyl]-7-methyl-6,7,8,9,12,13-hexahydro-4H-[1,2,3]triazolo[5,1-c][1,4,9]oxadiazacyclododecin-10(11H)-on [German] [ACD/IUPAC Name]
(6R,7S)-6-{[(Cyclohexylmethyl)(methyl)amino]methyl}-9-[(2R)-1-hydroxy-2-propanyl]-7-methyl-6,7,8,9,12,13-hexahydro-4H-[1,2,3]triazolo[5,1-c][1,4,9]oxadiazacyclododecin-10(11H)-one [ACD/IUPAC Name]
(6R,7S)-6-{[(Cyclohexylméthyl)(méthyl)amino]méthyl}-9-[(2R)-1-hydroxy-2-propanyl]-7-méthyl-6,7,8,9,12,13-hexahydro-4H-[1,2,3]triazolo[5,1-c][1,4,9]oxadiazacyclododécin-10(11H)-one [French] [ACD/IUPAC Name]
(8S,9R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one
4H-[1,2,3]Triazolo[5,1-c][1,4,9]oxadiazacyclododecin-10(11H)-one, 6-[[(cyclohexylmethyl)methylamino]methyl]-6,7,8,9,12,13-hexahydro-9-[(1R)-2-hydroxy-1-methylethyl]-7-methyl-, (6R,7S)- [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: 629.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.9±3.0 kJ/mol
Flash Point: 334.4±34.3 °C
Index of Refraction: 1.595
Molar Refractivity: 121.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): -0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 1.14
ACD/KOC (pH 7.4): 15.60
Polar Surface Area: 84 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 45.5±7.0 dyne/cm
Molar Volume: 357.3±7.0 cm3

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