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

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

  • Molecular FormulaC53H93N7O13
  • Average mass1036.345 Da
  • Monoisotopic mass1035.683105 Da
  • ChemSpider ID24604425

  • defined stereocentres - 8 of 8 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-(1-methylethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-, (3R,6S ,9R,12R,15S,18R,21R,25S)- [ACD/Index Name]
3-[(3R,6S,9R,12R,15S,18R,21R,25S)-9-(Carboxymethyl)-3,6,15,18-tetraisobutyl-12-isopropyl-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]propa noic acid [ACD/IUPAC Name]
3-[(3R,6S,9R,12R,15S,18R,21R,25S)-9-(Carboxymethyl)-3,6,15,18-tetraisobutyl-12-isopropyl-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]propa nsäure [German] [ACD/IUPAC Name]
Acide 3-[(3R,6S,9R,12R,15S,18R,21R,25S)-9-(carboxyméthyl)-3,6,15,18-tétraisobutyl-12-isopropyl-25-(10-méthylundécyl)-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]
Surfactin-C15

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

Density: 1.0±0.1 g/cm3
Boiling Point: 1268.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 205.0±6.0 kJ/mol
Flash Point: 720.8±34.3 °C
Index of Refraction: 1.462
Molar Refractivity: 274.6±0.3 cm3
#H bond acceptors: 20
#H bond donors: 9
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 4
ACD/LogP: 6.27
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 3.75
ACD/KOC (pH 5.5): 16.77
ACD/LogD (pH 7.4): -0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 305 Å2
Polarizability: 108.9±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 998.6±3.0 cm3

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