ChemSpider 2D Image | (3R,6S,9S,15S)-9-Isobutyl-15-isopropyl-6-(4-methoxybenzyl)-13-(2-methoxyisonicotinoyl)-3-methyl-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11-tetrone | C33H46N6O7

(3R,6S,9S,15S)-9-Isobutyl-15-isopropyl-6-(4-methoxybenzyl)-13-(2-methoxyisonicotinoyl)-3-methyl-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11-tetrone

  • Molecular FormulaC33H46N6O7
  • Average mass638.754 Da
  • Monoisotopic mass638.342773 Da
  • ChemSpider ID71346507

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3R,6S,9S,15S)-9-Isobutyl-15-isopropyl-6-(4-methoxybenzyl)-13-(2-methoxyisonicotinoyl)-3-methyl-1,4,7,10,13-pentaazacyclopentadecan-2,5,8,11-tetron [German] [ACD/IUPAC Name]
(3R,6S,9S,15S)-9-Isobutyl-15-isopropyl-6-(4-methoxybenzyl)-13-(2-methoxyisonicotinoyl)-3-methyl-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11-tetrone [ACD/IUPAC Name]
(3R,6S,9S,15S)-9-Isobutyl-15-isopropyl-6-(4-méthoxybenzyl)-13-(2-méthoxyisonicotinoyl)-3-méthyl-1,4,7,10,13-pentaazacyclopentadécane-2,5,8,11-tétrone [French] [ACD/IUPAC Name]
1,4,7,10,13-Pentaazacyclopentadecane-2,5,8,11-tetrone, 6-[(4-methoxyphenyl)methyl]-13-[(2-methoxy-4-pyridinyl)carbonyl]-3-methyl-15-(1-methylethyl)-9-(2-methylpropyl)-, (3R,6S,9S,15S)- [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: 954.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.1±3.0 kJ/mol
Flash Point: 531.1±34.3 °C
Index of Refraction: 1.515
Molar Refractivity: 171.0±0.3 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.19
ACD/KOC (pH 5.5): 220.41
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.19
ACD/KOC (pH 7.4): 220.46
Polar Surface Area: 168 Å2
Polarizability: 67.8±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 566.9±3.0 cm3

Click to predict properties on the Chemicalize site


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