Found 1 result

Search term: 78437771 (Found by CSID)
ChemSpider 2D Image | 3-[(3R,6S,13S,16R,19R,22S,27aS)-3,13,19-Tris(2-amino-2-oxoethyl)-16-(4-hydroxybenzyl)-6-(hydroxymethyl)-9-(9-methylundecyl)-1,4,7,11,14,17,20,23-octaoxohexacosahydro-1H-pyrrolo[2,1-i][1,4,7,10,13,16,1 9,22]octaazacyclopentacosin-22-yl]propanamide | C49H76N12O14

3-[(3R,6S,13S,16R,19R,22S,27aS)-3,13,19-Tris(2-amino-2-oxoethyl)-16-(4-hydroxybenzyl)-6-(hydroxymethyl)-9-(9-methylundecyl)-1,4,7,11,14,17,20,23-octaoxohexacosahydro-1H-pyrrolo[2,1-i][1,4,7,10,13,16,1 9,22]octaazacyclopentacosin-22-yl]propanamide

  • Molecular FormulaC49H76N12O14
  • Average mass1057.200 Da
  • Monoisotopic mass1056.560425 Da
  • ChemSpider ID78437771

  • defined stereocentres - 7 of 9 defined stereocentres

More details:

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

1H-Pyrrolo[2,1-i][1,4,7,10,13,16,19,22]octaazacyclopentacosine-3,13,19-triacetamide, 22-(3-amino-3-oxopropyl)hexacosahydro-6-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-9-(9-methylundecyl)-1,4,7,11,1 4,17,20,23-octaoxo-, (3R,6S,13S,16R,19R,22S,27aS)- [ACD/Index Name]
3-[(3R,6S,13S,16R,19R,22S,27aS)-3,13,19-Tris(2-amino-2-oxoethyl)-16-(4-hydroxybenzyl)-6-(hydroxymethyl)-9-(9-methylundecyl)-1,4,7,11,14,17,20,23-octaoxohexacosahydro-1H-pyrrolo[2,1-i][1,4,7,10,13,16,1 9,22]octaazacyclopentacosin-22-yl]propanamid [German] [ACD/IUPAC Name]
3-[(3R,6S,13S,16R,19R,22S,27aS)-3,13,19-Tris(2-amino-2-oxoethyl)-16-(4-hydroxybenzyl)-6-(hydroxymethyl)-9-(9-methylundecyl)-1,4,7,11,14,17,20,23-octaoxohexacosahydro-1H-pyrrolo[2,1-i][1,4,7,10,13,16,1 9,22]octaazacyclopentacosin-22-yl]propanamide [ACD/IUPAC Name]
3-[(3R,6S,13S,16R,19R,22S,27aS)-3,13,19-Tris(2-amino-2-oxoéthyl)-16-(4-hydroxybenzyl)-6-(hydroxyméthyl)-9-(9-méthylundécyl)-1,4,7,11,14,17,20,23-octaoxohexacosahydro-1H-pyrrolo[2,1-i][1,4,7,10,13,16,1 9,22]octaazacyclopentacosin-22-yl]propanamide [French] [ACD/IUPAC Name]
C-15 iturin A

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1595.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 261.1±3.0 kJ/mol
Flash Point: 918.6±34.3 °C
Index of Refraction: 1.610
Molar Refractivity: 270.0±0.4 cm3
#H bond acceptors: 26
#H bond donors: 17
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: -6.26
ACD/LogD (pH 5.5): -5.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 437 Å2
Polarizability: 107.0±0.5 10-24cm3
Surface Tension: 74.4±5.0 dyne/cm
Molar Volume: 778.5±5.0 cm3

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