ChemSpider 2D Image | [(3S,6R,9S,12S,15R,18S,21S)-21-(3-Amino-3-oxopropyl)-3,12,18-tri[(2S)-2-butanyl]-6,15-diisobutyl-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-y l]acetic acid | C54H96N8O12

[(3S,6R,9S,12S,15R,18S,21S)-21-(3-Amino-3-oxopropyl)-3,12,18-tri[(2S)-2-butanyl]-6,15-diisobutyl-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-y l]acetic acid

  • Molecular FormulaC54H96N8O12
  • Average mass1049.386 Da
  • Monoisotopic mass1048.714722 Da
  • ChemSpider ID78437026

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

[(3S,6R,9S,12S,15R,18S,21S)-21-(3-Amino-3-oxopropyl)-3,12,18-tri[(2S)-2-butanyl]-6,15-diisobutyl-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-y l]acetic acid [ACD/IUPAC Name]
[(3S,6R,9S,12S,15R,18S,21S)-21-(3-Amino-3-oxopropyl)-3,12,18-tri[(2S)-2-butanyl]-6,15-diisobutyl-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-y l]essigsäure [German] [ACD/IUPAC Name]
1-Oxa-4,7,10,13,16,19,22-heptaazacyclopentacosane-9-acetic acid, 21-(3-amino-3-oxopropyl)-3,12,18-tris[(1S)-1-methylpropyl]-6,15-bis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo- , (3S,6R,9S,12S,15R,18S,21S)- [ACD/Index Name]
Acide [(3S,6R,9S,12S,15R,18S,21S)-21-(3-amino-3-oxopropyl)-3,12,18-tri[(2S)-2-butanyl]-6,15-diisobutyl-25-(10-méthylundécyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacos an-9-yl]acétique [French] [ACD/IUPAC Name]
[Ile2,4]lichenysin G15

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

Density: 1.0±0.1 g/cm3
Boiling Point: 1286.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 208.3±6.0 kJ/mol
Flash Point: 731.8±34.3 °C
Index of Refraction: 1.465
Molar Refractivity: 281.1±0.3 cm3
#H bond acceptors: 20
#H bond donors: 10
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 4
ACD/LogP: 5.85
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 28.39
ACD/KOC (pH 5.5): 142.29
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.65
Polar Surface Area: 310 Å2
Polarizability: 111.4±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 1016.6±3.0 cm3

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