ChemSpider 2D Image | [(9S,12S,21S,25R)-3,6,15,18-Tetraisobutyl-12-isopropyl-21-(3-methoxy-3-oxopropyl)-2,5,8,11,14,17,20,23-octaoxo-25-undecyl-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl]acetic acid | C53H93N7O13

[(9S,12S,21S,25R)-3,6,15,18-Tetraisobutyl-12-isopropyl-21-(3-methoxy-3-oxopropyl)-2,5,8,11,14,17,20,23-octaoxo-25-undecyl-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl]acetic acid

  • Molecular FormulaC53H93N7O13
  • Average mass1036.345 Da
  • Monoisotopic mass1035.683105 Da
  • ChemSpider ID27026624

  • defined stereocentres - 4 of 8 defined stereocentres

More details:

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

[(9S,12S,21S,25R)-3,6,15,18-Tetraisobutyl-12-isopropyl-21-(3-methoxy-3-oxopropyl)-2,5,8,11,14,17,20,23-octaoxo-25-undecyl-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl]acetic acid [ACD/IUPAC Name]
[(9S,12S,21S,25R)-3,6,15,18-Tetraisobutyl-12-isopropyl-21-(3-methoxy-3-oxopropyl)-2,5,8,11,14,17,20,23-octaoxo-25-undecyl-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl]essigsäure [German] [ACD/IUPAC Name]
1-Oxa-4,7,10,13,16,19,22-heptaazacyclopentacosane-21-propanoic acid, 9-(carboxymethyl)-12-(1-methylethyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-25-undecyl-, α-methyl este r, (9S,12S,21S,25R)- [ACD/Index Name]
Acide [(9S,12S,21S,25R)-3,6,15,18-tétraisobutyl-12-isopropyl-21-(3-méthoxy-3-oxopropyl)-2,5,8,11,14,17,20,23-octaoxo-25-undécyl-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl]acétique [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 1232.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 198.3±6.0 kJ/mol
Flash Point: 699.0±34.3 °C
Index of Refraction: 1.458
Molar Refractivity: 274.8±0.3 cm3
#H bond acceptors: 20
#H bond donors: 8
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 4
ACD/LogP: 6.39
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 254.73
ACD/KOC (pH 5.5): 684.31
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 4.75
ACD/KOC (pH 7.4): 12.76
Polar Surface Area: 294 Å2
Polarizability: 109.0±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 1007.1±3.0 cm3

Click to predict properties on the Chemicalize site


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