ChemSpider 2D Image | (2R,5S,8S)-2-Isobutyl-5-(4-methoxybenzyl)-7,8-dimethyl-14-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-1,4,7,10,14-pentaazacyclooctadecane-3,6,9,18-tetrone | C35H53N7O6

(2R,5S,8S)-2-Isobutyl-5-(4-methoxybenzyl)-7,8-dimethyl-14-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-1,4,7,10,14-pentaazacyclooctadecane-3,6,9,18-tetrone

  • Molecular FormulaC35H53N7O6
  • Average mass667.839 Da
  • Monoisotopic mass667.405762 Da
  • ChemSpider ID71342551

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2R,5S,8S)-2-Isobutyl-5-(4-methoxybenzyl)-7,8-dimethyl-14-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-1,4,7,10,14-pentaazacyclooctadecan-3,6,9,18-tetron [German] [ACD/IUPAC Name]
(2R,5S,8S)-2-Isobutyl-5-(4-methoxybenzyl)-7,8-dimethyl-14-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-1,4,7,10,14-pentaazacyclooctadecane-3,6,9,18-tetrone [ACD/IUPAC Name]
(2R,5S,8S)-2-Isobutyl-5-(4-méthoxybenzyl)-7,8-diméthyl-14-[(3-méthyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-1,4,7,10,14-pentaazacyclooctadécane-3,6,9,18-tétrone [French] [ACD/IUPAC Name]
1,4,7,10,14-Pentaazacyclooctadecane-3,6,9,18-tetrone, 5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-14-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-, (2R,5S,8S)- [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: 953.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.9±3.0 kJ/mol
Flash Point: 530.2±34.3 °C
Index of Refraction: 1.590
Molar Refractivity: 184.6±0.5 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 0.28
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 3.85
ACD/KOC (pH 5.5): 91.24
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 3.85
ACD/KOC (pH 7.4): 91.25
Polar Surface Area: 155 Å2
Polarizability: 73.2±0.5 10-24cm3
Surface Tension: 45.1±7.0 dyne/cm
Molar Volume: 547.1±7.0 cm3

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