ChemSpider 2D Image | [(3R,6S,9S,13S,16R,19R,22S,27aR)-3,6,19-Tris(2-amino-2-oxoethyl)-22-(3-amino-3-oxopropyl)-16-(4-hydroxybenzyl)-9-(11-methyltridecyl)-1,4,7,11,14,17,20,23-octaoxohexacosahydro-1H-pyrrolo[2,1-i][1,4,7,1 0,13,16,19,22]octaazacyclopentacosin-13-yl]acetic acid | C52H80N12O15

[(3R,6S,9S,13S,16R,19R,22S,27aR)-3,6,19-Tris(2-amino-2-oxoethyl)-22-(3-amino-3-oxopropyl)-16-(4-hydroxybenzyl)-9-(11-methyltridecyl)-1,4,7,11,14,17,20,23-octaoxohexacosahydro-1H-pyrrolo[2,1-i][1,4,7,1 0,13,16,19,22]octaazacyclopentacosin-13-yl]acetic acid

  • Molecular FormulaC52H80N12O15
  • Average mass1113.263 Da
  • Monoisotopic mass1112.586670 Da
  • ChemSpider ID78442840

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

[(3R,6S,9S,13S,16R,19R,22S,27aR)-3,6,19-Tris(2-amino-2-oxoethyl)-22-(3-amino-3-oxopropyl)-16-(4-hydroxybenzyl)-9-(11-methyltridecyl)-1,4,7,11,14,17,20,23-octaoxohexacosahydro-1H-pyrrolo[2,1-i][1,4,7,1 0,13,16,19,22]octaazacyclopentacosin-13-yl]acetic acid [ACD/IUPAC Name]
[(3R,6S,9S,13S,16R,19R,22S,27aR)-3,6,19-Tris(2-amino-2-oxoethyl)-22-(3-amino-3-oxopropyl)-16-(4-hydroxybenzyl)-9-(11-methyltridecyl)-1,4,7,11,14,17,20,23-octaoxohexacosahydro-1H-pyrrolo[2,1-i][1,4,7,1 0,13,16,19,22]octaazacyclopentacosin-13-yl]essigsäure [German] [ACD/IUPAC Name]
1H-Pyrrolo[2,1-i][1,4,7,10,13,16,19,22]octaazacyclopentacosine-13-acetic acid, 3,6,19-tris(2-amino-2-oxoethyl)-22-(3-amino-3-oxopropyl)hexacosahydro-16-[(4-hydroxyphenyl)methyl]-9-(11-methyltridecyl)- 1,4,7,11,14,17,20,23-octaoxo-, (3R,6S,9S,13S,16R,19R,22S,27aR)- [ACD/Index Name]
Acide [(3R,6S,9S,13S,16R,19R,22S,27aR)-3,6,19-tris(2-amino-2-oxoéthyl)-22-(3-amino-3-oxopropyl)-16-(4-hydroxybenzyl)-9-(11-méthyltridécyl)-1,4,7,11,14,17,20,23-octaoxohexacosahydro-1H-pyrrolo[2,1-i][1 ,4,7,10,13,16,19,22]octaazacyclopentacosin-13-yl]acétique [French] [ACD/IUPAC Name]
Paenilarvin B

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1620.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 266.1±3.0 kJ/mol
Flash Point: 933.5±34.3 °C
Index of Refraction: 1.607
Molar Refractivity: 284.0±0.4 cm3
#H bond acceptors: 27
#H bond donors: 17
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 3
ACD/LogP: -4.77
ACD/LogD (pH 5.5): -5.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 454 Å2
Polarizability: 112.6±0.5 10-24cm3
Surface Tension: 73.8±5.0 dyne/cm
Molar Volume: 822.9±5.0 cm3

Click to predict properties on the Chemicalize site


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