ChemSpider 2D Image | 3-[(3S,6R,9S,16S,19R,22R,27aS)-16,22-Bis(2-amino-2-oxoethyl)-12-dodecyl-19-(4-hydroxybenzyl)-9-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-1,4,7,10,14,17,20,23-octaoxohexacosahydro-1H-pyrrolo[1,2-j][1,4,7 ,10,13,16,19,22]octaazacyclopentacosin-3-yl]propanoic acid | C49H76N10O15

3-[(3S,6R,9S,16S,19R,22R,27aS)-16,22-Bis(2-amino-2-oxoethyl)-12-dodecyl-19-(4-hydroxybenzyl)-9-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-1,4,7,10,14,17,20,23-octaoxohexacosahydro-1H-pyrrolo[1,2-j][1,4,7 ,10,13,16,19,22]octaazacyclopentacosin-3-yl]propanoic acid

  • Molecular FormulaC49H76N10O15
  • Average mass1045.186 Da
  • Monoisotopic mass1044.549194 Da
  • ChemSpider ID29213394

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

1H-Pyrrolo[1,2-j][1,4,7,10,13,16,19,22]octaazacyclopentacosine-3-propanoic acid, 16,22-bis(2-amino-2-oxoethyl)-12-dodecylhexacosahydro-9-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-19-[(4-hydroxyphenyl)me thyl]-1,4,7,10,14,17,20,23-octaoxo-, (3S,6R,9S,16S,19R,22R,27aS)- [ACD/Index Name]
3-[(3S,6R,9S,16S,19R,22R,27aS)-16,22-Bis(2-amino-2-oxoethyl)-12-dodecyl-19-(4-hydroxybenzyl)-9-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-1,4,7,10,14,17,20,23-octaoxohexacosahydro-1H-pyrrolo[1,2-j][1,4,7 ,10,13,16,19,22]octaazacyclopentacosin-3-yl]propanoic acid [ACD/IUPAC Name]
3-[(3S,6R,9S,16S,19R,22R,27aS)-16,22-Bis(2-amino-2-oxoethyl)-12-dodecyl-19-(4-hydroxybenzyl)-9-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-1,4,7,10,14,17,20,23-octaoxohexacosahydro-1H-pyrrolo[1,2-j][1,4,7 ,10,13,16,19,22]octaazacyclopentacosin-3-yl]propansäure [German] [ACD/IUPAC Name]
Acide 3-[(3S,6R,9S,16S,19R,22R,27aS)-16,22-bis(2-amino-2-oxoéthyl)-12-dodécyl-19-(4-hydroxybenzyl)-9-[(1R)-1-hydroxyéthyl]-6-(hydroxyméthyl)-1,4,7,10,14,17,20,23-octaoxohexacosahydro-1H-pyrrolo[1,2-j] [1,4,7,10,13,16,19,22]octaazacyclopentacosin-3-yl]propanoïque [French] [ACD/IUPAC Name]
bacillomycin D2
C15 bacillomycin D

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1521.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 246.3±3.0 kJ/mol
Flash Point: 873.8±34.3 °C
Index of Refraction: 1.607
Molar Refractivity: 265.7±0.4 cm3
#H bond acceptors: 25
#H bond donors: 15
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: -4.27
ACD/LogD (pH 5.5): -3.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 408 Å2
Polarizability: 105.3±0.5 10-24cm3
Surface Tension: 73.9±5.0 dyne/cm
Molar Volume: 769.5±5.0 cm3

Click to predict properties on the Chemicalize site


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