ChemSpider 2D Image | (4aR,19aS)-5-[(4-Methyl-1-piperazinyl)acetyl]-13-propyl-1,3,4,4a,5,6,7,8,9,10,11,12,13,19a-tetradecahydrodibenzo[b,n][1,4,12]oxadiazacyclopentadecin-14(2H)-one | C30H48N4O3

(4aR,19aS)-5-[(4-Methyl-1-piperazinyl)acetyl]-13-propyl-1,3,4,4a,5,6,7,8,9,10,11,12,13,19a-tetradecahydrodibenzo[b,n][1,4,12]oxadiazacyclopentadecin-14(2H)-one

  • Molecular FormulaC30H48N4O3
  • Average mass512.727 Da
  • Monoisotopic mass512.372620 Da
  • ChemSpider ID80826468

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4aR,19aS)-5-[(4-Methyl-1-piperazinyl)acetyl]-13-propyl-1,3,4,4a,5,6,7,8,9,10,11,12,13,19a-tetradecahydrodibenzo[b,n][1,4,12]oxadiazacyclopentadecin-14(2H)-on [German] [ACD/IUPAC Name]
(4aR,19aS)-5-[(4-Methyl-1-piperazinyl)acetyl]-13-propyl-1,3,4,4a,5,6,7,8,9,10,11,12,13,19a-tetradecahydrodibenzo[b,n][1,4,12]oxadiazacyclopentadecin-14(2H)-one [ACD/IUPAC Name]
(4aR,19aS)-5-[2-(4-Méthyl-1-pipérazinyl)acétyl]-13-propyl-1,3,4,4a,5,6,7,8,9,10,11,12,13,19a-tétradécahydrodibenzo[b,n][1,4,12]oxadiazacyclopentadécin-14(2H)-one [French] [ACD/IUPAC Name]
Dibenz[b,n][1,4,12]oxadiazacyclopentadecin-14(2H)-one, 1,3,4,4a,5,6,7,8,9,10,11,12,13,19a-tetradecahydro-5-[2-(4-methyl-1-piperazinyl)acetyl]-13-propyl-, (4aR,19aS)- [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: 676.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.3±3.0 kJ/mol
Flash Point: 362.8±31.5 °C
Index of Refraction: 1.517
Molar Refractivity: 147.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 4.77
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 7.29
ACD/KOC (pH 5.5): 40.11
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 298.14
ACD/KOC (pH 7.4): 1640.58
Polar Surface Area: 56 Å2
Polarizability: 58.5±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 487.5±3.0 cm3

Click to predict properties on the Chemicalize site


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