ChemSpider 2D Image | 3-[(3R,6R,9R,12R,15S,22S,25S,30aS)-6,9,15,22-Tetrakis(2-amino-2-oxoethyl)-3-(4-hydroxybenzyl)-12-(hydroxymethyl)-18-(11-methyltridecyl)-1,4,7,10,13,16,20,23,26-nonaoxotriacontahydropyrrolo[1,2-g][1,4, 7,10,13,16,19,22,25]nonaazacyclooctacosin-25-yl]propanamide | C55H86N14O16

3-[(3R,6R,9R,12R,15S,22S,25S,30aS)-6,9,15,22-Tetrakis(2-amino-2-oxoethyl)-3-(4-hydroxybenzyl)-12-(hydroxymethyl)-18-(11-methyltridecyl)-1,4,7,10,13,16,20,23,26-nonaoxotriacontahydropyrrolo[1,2-g][1,4, 7,10,13,16,19,22,25]nonaazacyclooctacosin-25-yl]propanamide

  • Molecular FormulaC55H86N14O16
  • Average mass1199.355 Da
  • Monoisotopic mass1198.634644 Da
  • ChemSpider ID2340866

  • defined stereocentres - 8 of 10 defined stereocentres

More details:

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

3-[(3R,6R,9R,12R,15S,22S,25S,30aS)-6,9,15,22-Tetrakis(2-amino-2-oxoethyl)-3-(4-hydroxybenzyl)-12-(hydroxymethyl)-18-(11-methyltridecyl)-1,4,7,10,13,16,20,23,26-nonaoxotriacontahydropyrrolo[1,2-g][1,4, 7,10,13,16,19,22,25]nonaazacyclooctacosin-25-yl]propanamid [German] [ACD/IUPAC Name]
3-[(3R,6R,9R,12R,15S,22S,25S,30aS)-6,9,15,22-Tetrakis(2-amino-2-oxoethyl)-3-(4-hydroxybenzyl)-12-(hydroxymethyl)-18-(11-methyltridecyl)-1,4,7,10,13,16,20,23,26-nonaoxotriacontahydropyrrolo[1,2-g][1,4, 7,10,13,16,19,22,25]nonaazacyclooctacosin-25-yl]propanamide [ACD/IUPAC Name]
3-[(3R,6R,9R,12R,15S,22S,25S,30aS)-6,9,15,22-Tétrakis(2-amino-2-oxoéthyl)-3-(4-hydroxybenzyl)-12-(hydroxyméthyl)-18-(11-méthyltridécyl)-1,4,7,10,13,16,20,23,26-nonaoxotriacontahydropyrrolo[1,2-g][1,4, 7,10,13,16,19,22,25]nonaazacyclooctacosin-25-yl]propanamide [French] [ACD/IUPAC Name]
Pyrrolo[1,2-g][1,4,7,10,13,16,19,22,25]nonaazacyclooctacosine-6,9,15,22-tetraacetamide, 25-(3-amino-3-oxopropyl)triacontahydro-12-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-18-(11-methyltridecyl)-1,4 ,7,10,13,16,20,23,26-nonaoxo-, (3R,6R,9R,12R,15S,22S,25S,30aS)- [ACD/Index Name]
3-[(3R,6R,9R,12R,15S,22S,25S,30AS)-6,9,15,22-TETRAKIS(CARBAMOYLMETHYL)-12-(HYDROXYMETHYL)-3-[(4-HYDROXYPHENYL)METHYL]-18-(11-METHYLTRIDECYL)-1,4,7,10,13,16,20,23,26-NONAOXO-ICOSAHYDRO-2H-PYRROLO[1,2-G]1,4,7,10,13,16,19,22,25-NONAAZACYCLOOCTACOSAN-25-YL]PROPANAMIDE
59112-50-4 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1735.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 290.1±3.0 kJ/mol
Flash Point: 1003.3±34.3 °C
Index of Refraction: 1.612
Molar Refractivity: 305.3±0.4 cm3
#H bond acceptors: 30
#H bond donors: 20
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 3
ACD/LogP: -7.26
ACD/LogD (pH 5.5): -6.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 509 Å2
Polarizability: 121.0±0.5 10-24cm3
Surface Tension: 76.0±5.0 dyne/cm
Molar Volume: 878.4±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement