ChemSpider 2D Image | (3aR,19aR)-2-[3-(3-Isopropyl-1,2,4-oxadiazol-5-yl)propanoyl]-10-methyl-2,3,3a,11,12,13,14,15,16,17,18,19a-dodecahydro-1H-pyrrolo[3,4-b][1,4,13]benzodioxazacyclohexadecin-9(10H)-one | C28H40N4O5

(3aR,19aR)-2-[3-(3-Isopropyl-1,2,4-oxadiazol-5-yl)propanoyl]-10-methyl-2,3,3a,11,12,13,14,15,16,17,18,19a-dodecahydro-1H-pyrrolo[3,4-b][1,4,13]benzodioxazacyclohexadecin-9(10H)-one

  • Molecular FormulaC28H40N4O5
  • Average mass512.641 Da
  • Monoisotopic mass512.299866 Da
  • ChemSpider ID80825712

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3aR,19aR)-2-[3-(3-Isopropyl-1,2,4-oxadiazol-5-yl)propanoyl]-10-methyl-2,3,3a,11,12,13,14,15,16,17,18,19a-dodecahydro-1H-pyrrolo[3,4-b][1,4,13]benzodioxazacyclohexadecin-9(10H)-on [German] [ACD/IUPAC Name]
(3aR,19aR)-2-[3-(3-Isopropyl-1,2,4-oxadiazol-5-yl)propanoyl]-10-methyl-2,3,3a,11,12,13,14,15,16,17,18,19a-dodecahydro-1H-pyrrolo[3,4-b][1,4,13]benzodioxazacyclohexadecin-9(10H)-one [ACD/IUPAC Name]
(3aR,19aR)-2-[3-(3-Isopropyl-1,2,4-oxadiazol-5-yl)propanoyl]-10-méthyl-2,3,3a,11,12,13,14,15,16,17,18,19a-dodécahydro-1H-pyrrolo[3,4-b][1,4,13]benzodioxazacyclohexadécin-9(10H)-one [French] [ACD/IUPAC Name]
1H-Pyrrolo[3,4-b][1,4,13]benzodioxaazacyclohexadecin-9(10H)-one, 2,3,3a,11,12,13,14,15,16,17,18,19a-dodecahydro-10-methyl-2-[3-[3-(1-methylethyl)-1,2,4-oxadiazol-5-yl]-1-oxopropyl]-, (3aR,19aR)- [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: 714.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.4±3.0 kJ/mol
Flash Point: 385.8±35.7 °C
Index of Refraction: 1.520
Molar Refractivity: 138.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 376.50
ACD/KOC (pH 5.5): 2428.49
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 376.51
ACD/KOC (pH 7.4): 2428.52
Polar Surface Area: 98 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 456.4±3.0 cm3

Click to predict properties on the Chemicalize site


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