Found 1 result

Search term: NPOOLQQREDVIAL (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (5aR,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44S,46aS)-17,20,26,29,35-Pentakis(2-aminoethyl)-32-(3-aminopropyl)-38-[(2S)-2-butanyl]-44-[(1R)-1-hydroxyethyl]-11-(hydroxymethyl)-23,41-bis(7H-indol-3 -ylmethyl)-14-methyltriacontahydro-1H,5H-dipyrrolo[1,2-a:1',2'-d][1,4,7,10,13,16,19,22,25,28,31,34,37,40]tetradecaazacyclodotetracontine-5,10,13,16,19,22,25,28,31,34,37,40,43,46(46aH)-tetradecone | C73H112N22O16

(5aR,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44S,46aS)-17,20,26,29,35-Pentakis(2-aminoethyl)-32-(3-aminopropyl)-38-[(2S)-2-butanyl]-44-[(1R)-1-hydroxyethyl]-11-(hydroxymethyl)-23,41-bis(7H-indol-3 -ylmethyl)-14-methyltriacontahydro-1H,5H-dipyrrolo[1,2-a:1',2'-d][1,4,7,10,13,16,19,22,25,28,31,34,37,40]tetradecaazacyclodotetracontine-5,10,13,16,19,22,25,28,31,34,37,40,43,46(46aH)-tetradecone

  • Molecular FormulaC73H112N22O16
  • Average mass1553.808 Da
  • Monoisotopic mass1552.862671 Da
  • ChemSpider ID114546851

  • defined stereocentres - 16 of 16 defined stereocentres

More details:

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

(5aR,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44S,46aS)-17,20,26,29,35-Pentakis(2-aminoethyl)-32-(3-aminopropyl)-38-[(2S)-2-butanyl]-44-[(1R)-1-hydroxyethyl]-11-(hydroxymethyl)-23,41-bis(7H-indol-3 -ylmethyl)-14-methyltriacontahydro-1H,5H-dipyrrolo[1,2-a:1',2'-d][1,4,7,10,13,16,19,22,25,28,31,34,37,40]tetradecaazacyclodotetracontin-5,10,13,16,19,22,25,28,31,34,37,40,43,46(46aH)-tetradecon [German] [ACD/IUPAC Name]
(5aR,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44S,46aS)-17,20,26,29,35-Pentakis(2-aminoethyl)-32-(3-aminopropyl)-38-[(2S)-2-butanyl]-44-[(1R)-1-hydroxyethyl]-11-(hydroxymethyl)-23,41-bis(7H-indol-3 -ylmethyl)-14-methyltriacontahydro-1H,5H-dipyrrolo[1,2-a:1',2'-d][1,4,7,10,13,16,19,22,25,28,31,34,37,40]tetradecaazacyclodotetracontine-5,10,13,16,19,22,25,28,31,34,37,40,43,46(46aH)-tetradecone [ACD/IUPAC Name]
(5aR,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44S,46aS)-17,20,26,29,35-Pentakis(2-aminoéthyl)-32-(3-aminopropyl)-38-[(2S)-2-butanyl]-44-[(1R)-1-hydroxyéthyl]-11-(hydroxyméthyl)-23,41-bis(7H-indol-3 -ylméthyl)-14-méthyltriacontahydro-1H,5H-dipyrrolo[1,2-a:1',2'-d][1,4,7,10,13,16,19,22,25,28,31,34,37,40]tétradécaazacyclodotétracontine-5,10,13,16,19,22,25,28,31,34,37,40,43,46(46aH)-tétradécone [French] [ACD/IUPAC Name]
1H,5H-Dipyrrolo[1,2-a:1',2'-d][1,4,7,10,13,16,19,22,25,28,31,34,37,40]tetradecaazacyclodotetracontine-5,10,13,16,19,22,25,28,31,34,37,40,43,46(46aH)-tetradecone, 17,20,26,29,35-pentakis(2-aminoethyl)- 32-(3-aminopropyl)triacontahydro-44-[(1R)-1-hydroxyethyl]-11-(hydroxymethyl)-23,41-bis(7H-indol-3-ylmethyl)-14-methyl-38-[(1S)-1-methylpropyl]-, (5aR,11S,14S,17S,20S,23S,26S,29R,32S,35S,38S,41S,44S,46 aS)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1877.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 342.0±6.0 kJ/mol
Flash Point: 1089.1±34.3 °C
Index of Refraction: 1.704
Molar Refractivity: 396.2±0.5 cm3
#H bond acceptors: 38
#H bond donors: 26
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: -12.77
ACD/LogD (pH 5.5): -22.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -20.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 611 Å2
Polarizability: 157.1±0.5 10-24cm3
Surface Tension: 68.5±7.0 dyne/cm
Molar Volume: 1021.1±7.0 cm3

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