ChemSpider 2D Image | (2S,6R)-11-(1H-Benzotriazol-5-ylcarbonyl)-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.0~2,6~]icosa-1(20),16,18-trien-7-one | C31H35N7O5

(2S,6R)-11-(1H-Benzotriazol-5-ylcarbonyl)-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

  • Molecular FormulaC31H35N7O5
  • Average mass585.654 Da
  • Monoisotopic mass585.269958 Da
  • ChemSpider ID112745946

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,6R)-11-(1H-Benzotriazol-5-ylcarbonyl)-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-on [German] [ACD/IUPAC Name]
(2S,6R)-11-(1H-Benzotriazol-5-ylcarbonyl)-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one [ACD/IUPAC Name]
(2S,6R)-11-(1H-Benzotriazol-5-ylcarbonyl)-4-[3-(3,5-diméthyl-1,2-oxazol-4-yl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trién-7-one [French] [ACD/IUPAC Name]
1H-13,17-Methenopyrrolo[3,4-j][1,5,8]oxadiazacyclohexadecin-4(5H)-one, 8-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-2-[3-(3,5-dimethyl-4-isoxazolyl)-1-oxopropyl]-2,3,3a,6,7,8,9,10,11,17a-decahydro-, (3aR,17 aS)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 949.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.3±3.0 kJ/mol
Flash Point: 528.1±34.3 °C
Index of Refraction: 1.611
Molar Refractivity: 157.4±0.3 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 13.98
ACD/KOC (pH 5.5): 229.62
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.34
ACD/KOC (pH 7.4): 186.27
Polar Surface Area: 147 Å2
Polarizability: 62.4±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 453.3±3.0 cm3

Click to predict properties on the Chemicalize site


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