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

[(3S,6R,9S,12S,15R,18S,21S,25R)-6,15,18-Triisobutyl-3,12-diisopropyl-21-(3-methoxy-3-oxopropyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-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 ID27023611

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

[(3S,6R,9S,12S,15R,18S,21S,25R)-6,15,18-Triisobutyl-3,12-diisopropyl-21-(3-methoxy-3-oxopropyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl] acetic acid [ACD/IUPAC Name]
[(3S,6R,9S,12S,15R,18S,21S,25R)-6,15,18-Triisobutyl-3,12-diisopropyl-21-(3-methoxy-3-oxopropyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-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)-3,12-bis(1-methylethyl)-6,15,18-tris(2-methylpropyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-, α-me thyl ester, (3S,6R,9S,12S,15R,18S,21S,25R)- [ACD/Index Name]
Acide [(3S,6R,9S,12S,15R,18S,21S,25R)-6,15,18-triisobutyl-3,12-diisopropyl-21-(3-méthoxy-3-oxopropyl)-25-(9-méthylundécyl)-2,5,8,11,14,17,20,23-octaoxo-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: 1228.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 197.7±6.0 kJ/mol
Flash Point: 696.8±34.3 °C
Index of Refraction: 1.459
Molar Refractivity: 274.7±0.3 cm3
#H bond acceptors: 20
#H bond donors: 8
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 4
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 31.27
ACD/KOC (pH 5.5): 152.49
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.84
Polar Surface Area: 294 Å2
Polarizability: 108.9±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 1005.1±3.0 cm3

Click to predict properties on the Chemicalize site


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