ChemSpider 2D Image | 3-[(3S,6R,9S,16S,19R,22R,27aS)-16,22-Bis(2-amino-2-oxoethyl)-19-(4-hydroxybenzyl)-9-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-12-octyl-1,4,7,10,14,17,20,23-octaoxohexacosahydro-1H-pyrrolo[1,2-j][1,4,7,1
0,13,16,19,22]octaazacyclopentacosin-3-yl]propanoic acid | C45H68N10O15

3-[(3S,6R,9S,16S,19R,22R,27aS)-16,22-Bis(2-amino-2-oxoethyl)-19-(4-hydroxybenzyl)-9-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-12-octyl-1,4,7,10,14,17,20,23-octaoxohexacosahydro-1H-pyrrolo[1,2-j][1,4,7,1 0,13,16,19,22]octaazacyclopentacosin-3-yl]propanoic acid

  • Molecular FormulaC45H68N10O15
  • Average mass989.079 Da
  • Monoisotopic mass988.486572 Da
  • ChemSpider ID2342763
  • 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)hexacosahydro-9-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-12-oc tyl-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)-19-(4-hydroxybenzyl)-9-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-12-octyl-1,4,7,10,14,17,20,23-octaoxohexacosahydro-1H-pyrrolo[1,2-j][1,4,7,1 0,13,16,19,22]octaazacyclopentacosin-3-yl]propanoic acid [ACD/IUPAC Name]
3-[(3S,6R,9S,16S,19R,22R,27aS)-16,22-Bis(2-amino-2-oxoethyl)-19-(4-hydroxybenzyl)-9-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-12-octyl-1,4,7,10,14,17,20,23-octaoxohexacosahydro-1H-pyrrolo[1,2-j][1,4,7,1 0,13,16,19,22]octaazacyclopentacosin-3-yl]propansäure [German] [ACD/IUPAC Name]
Acide 3-[(3S,6R,9S,16S,19R,22R,27aS)-16,22-bis(2-amino-2-oxoéthyl)-19-(4-hydroxybenzyl)-9-[(1R)-1-hydroxyéthyl]-6-(hydroxyméthyl)-12-octyl-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]
3-[(3S,6R,9S,16S,19R,22R,27AS)-16,22-BIS(CARBAMOYLMETHYL)-9-[(1R)-1-HYDROXYETHYL]-6-(HYDROXYMETHYL)-19-[(4-HYDROXYPHENYL)METHYL]-12-OCTYL-1,4,7,10,14,17,20,23-OCTAOXO-OCTADECAHYDRO-2H-PYRROLO[1,2-J]1,4,7,10,13,16,19,22-OCTAAZACYCLOPENTACOSAN-3-YL]PROPANOIC ACID
76012-17-4 [RN]
Bacillomycin D

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 1536.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 249.3±3.0 kJ/mol
Flash Point: 883.1±34.3 °C
Index of Refraction: 1.618
Molar Refractivity: 247.2±0.4 cm3
#H bond acceptors: 25
#H bond donors: 15
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: -6.39
ACD/LogD (pH 5.5): -5.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 408 Å2
Polarizability: 98.0±0.5 10-24cm3
Surface Tension: 77.8±5.0 dyne/cm
Molar Volume: 705.8±5.0 cm3

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