ChemSpider 2D Image | 2-[(3S,6R,9S,12S,15R,18S,21S)-21-amino-3,6,15,18-tetraisobutyl-12-isopropyl-28-(10-methylundecyl)-2,5,8,11,14,17,20,24,26-nonaoxo-1,25-dioxa-4,7,10,13,16,19-hexazacyclooctacos-9-yl]acetic acid | C53H93N7O13

2-[(3S,6R,9S,12S,15R,18S,21S)-21-amino-3,6,15,18-tetraisobutyl-12-isopropyl-28-(10-methylundecyl)-2,5,8,11,14,17,20,24,26-nonaoxo-1,25-dioxa-4,7,10,13,16,19-hexazacyclooctacos-9-yl]acetic acid

  • Molecular FormulaC53H93N7O13
  • Average mass1036.345 Da
  • Monoisotopic mass1035.683105 Da
  • ChemSpider ID8594011

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

[(3S,6R,9S,12S,15R,18S,21S)-21-Amino-3,6,15,18-tetraisobutyl-12-isopropyl-28-(10-methylundecyl)-2,5,8,11,14,17,20,24,26-nonaoxo-1,25-dioxa-4,7,10,13,16,19-hexaazacyclooctacosan-9-yl]essigsäure [German] [ACD/IUPAC Name]
Acide [(3S,6R,9S,12S,15R,18S,21S)-21-amino-3,6,15,18-tétraisobutyl-12-isopropyl-28-(10-méthylundécyl)-2,5,8,11,14,17,20,24,26-nonaoxo-1,25-dioxa-4,7,10,13,16,19-hexaazacyclooctacosan-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: 1231.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 198.2±6.0 kJ/mol
Flash Point: 698.4±34.3 °C
Index of Refraction: 1.461
Molar Refractivity: 274.8±0.3 cm3
#H bond acceptors: 20
#H bond donors: 9
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 4
ACD/LogP: 5.44
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.67
ACD/LogD (pH 7.4): 0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.26
Polar Surface Area: 308 Å2
Polarizability: 109.0±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 1002.2±3.0 cm3

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