ChemSpider 2D Image | (16R,17S)-17-[2-(4-Acetyl-1-piperazinyl)-2-oxoethyl]-4-isobutyl-12-oxa-1,4-diazatricyclo[14.3.1.0~6,11~]icosa-6,8,10-trien-2-one | C29H44N4O4

(16R,17S)-17-[2-(4-Acetyl-1-piperazinyl)-2-oxoethyl]-4-isobutyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one

  • Molecular FormulaC29H44N4O4
  • Average mass512.684 Da
  • Monoisotopic mass512.336243 Da
  • ChemSpider ID29857537

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(16R,17S)-17-[2-(4-Acetyl-1-piperazinyl)-2-oxoethyl]-4-isobutyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-on [German] [ACD/IUPAC Name]
(16R,17S)-17-[2-(4-Acetyl-1-piperazinyl)-2-oxoethyl]-4-isobutyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one [ACD/IUPAC Name]
(16R,17S)-17-[2-(4-Acétyl-1-pipérazinyl)-2-oxoéthyl]-4-isobutyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trién-2-one [French] [ACD/IUPAC Name]
2H-5,9-Methano-1,9,12-benzoxadiazacyclopentadecin-10(11H)-one, 6-[2-(4-acetyl-1-piperazinyl)-2-oxoethyl]-3,4,5,6,7,8,12,13-octahydro-12-(2-methylpropyl)-, (5R,6S)- [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: 711.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.0±3.0 kJ/mol
Flash Point: 384.0±32.9 °C
Index of Refraction: 1.585
Molar Refractivity: 144.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 2.38
ACD/KOC (pH 5.5): 26.03
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 45.29
ACD/KOC (pH 7.4): 494.46
Polar Surface Area: 73 Å2
Polarizability: 57.4±0.5 10-24cm3
Surface Tension: 54.0±5.0 dyne/cm
Molar Volume: 431.6±5.0 cm3

Click to predict properties on the Chemicalize site


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