ChemSpider 2D Image | (1R,4R,10S,14R)-4-Benzyl-10-isobutyl-6-methyl-16-[(3-pyridinylamino)acetyl]-18-oxa-3,6,9,12,16-pentaazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone | C31H41N7O6

(1R,4R,10S,14R)-4-Benzyl-10-isobutyl-6-methyl-16-[(3-pyridinylamino)acetyl]-18-oxa-3,6,9,12,16-pentaazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone

  • Molecular FormulaC31H41N7O6
  • Average mass607.701 Da
  • Monoisotopic mass607.311829 Da
  • ChemSpider ID90304658

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,4R,10S,14R)-4-Benzyl-10-isobutyl-6-methyl-16-[(3-pyridinylamino)acetyl]-18-oxa-3,6,9,12,16-pentaazabicyclo[12.3.1]octadecan-2,5,8,11-tetron [German] [ACD/IUPAC Name]
(1R,4R,10S,14R)-4-Benzyl-10-isobutyl-6-methyl-16-[(3-pyridinylamino)acetyl]-18-oxa-3,6,9,12,16-pentaazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone [ACD/IUPAC Name]
(1R,4R,10S,14R)-4-Benzyl-10-isobutyl-6-méthyl-16-[2-(3-pyridinylamino)acétyl]-18-oxa-3,6,9,12,16-pentaazabicyclo[12.3.1]octadécane-2,5,8,11-tétrone [French] [ACD/IUPAC Name]
18-Oxa-3,6,9,12,16-pentaazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone, 6-methyl-10-(2-methylpropyl)-4-(phenylmethyl)-16-[2-(3-pyridinylamino)acetyl]-, (1R,4R,10S,14R)- [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: 1005.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 147.0±3.0 kJ/mol
Flash Point: 562.0±34.3 °C
Index of Refraction: 1.553
Molar Refractivity: 161.6±0.3 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -1.42
ACD/LogD (pH 5.5): -0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.12
ACD/LogD (pH 7.4): -0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.86
Polar Surface Area: 162 Å2
Polarizability: 64.1±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 505.2±3.0 cm3

Click to predict properties on the Chemicalize site


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