ChemSpider 2D Image | 3-[(3S,6S,9S,12S,15S,18S,21S,25R)-9-(Carboxymethyl)-3,6,15-triisobutyl-18-isopropyl-12-methyl-25-(11-methyltridecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl ]propanoic acid | C52H91N7O13

3-[(3S,6S,9S,12S,15S,18S,21S,25R)-9-(Carboxymethyl)-3,6,15-triisobutyl-18-isopropyl-12-methyl-25-(11-methyltridecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl ]propanoic acid

  • Molecular FormulaC52H91N7O13
  • Average mass1022.318 Da
  • Monoisotopic mass1021.667480 Da
  • ChemSpider ID35517104

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

1-Oxa-4,7,10,13,16,19,22-heptaazacyclopentacosane-21-propanoic acid, 9-(carboxymethyl)-12-methyl-18-(1-methylethyl)-3,6,15-tris(2-methylpropyl)-25-(11-methyltridecyl)-2,5,8,11,14,17,20,23-octaoxo-, (3 S,6S,9S,12S,15S,18S,21S,25R)- [ACD/Index Name]
3-[(3S,6S,9S,12S,15S,18S,21S,25R)-9-(Carboxymethyl)-3,6,15-triisobutyl-18-isopropyl-12-methyl-25-(11-methyltridecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl ]propanoic acid [ACD/IUPAC Name]
3-[(3S,6S,9S,12S,15S,18S,21S,25R)-9-(Carboxymethyl)-3,6,15-triisobutyl-18-isopropyl-12-methyl-25-(11-methyltridecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl ]propansäure [German] [ACD/IUPAC Name]
Acide 3-[(3S,6S,9S,12S,15S,18S,21S,25R)-9-(carboxyméthyl)-3,6,15-triisobutyl-18-isopropyl-12-méthyl-25-(11-méthyltridécyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan -21-yl]propanoïque [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: 1268.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 205.1±6.0 kJ/mol
Flash Point: 721.2±34.3 °C
Index of Refraction: 1.463
Molar Refractivity: 270.0±0.3 cm3
#H bond acceptors: 20
#H bond donors: 9
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 4
ACD/LogP: 5.92
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 1.87
ACD/KOC (pH 5.5): 10.18
ACD/LogD (pH 7.4): -0.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 305 Å2
Polarizability: 107.0±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 980.7±3.0 cm3

Click to predict properties on the Chemicalize site


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