ChemSpider 2D Image | (5aS,38R,41R,44R,46aR)-17,20,26,29,35-Pentakis(2-aminoethyl)-32-(3-aminopropyl)-38-[(2R)-2-butanyl]-44-[(1S)-1-hydroxyethyl]-11-(hydroxymethyl)-23,41-bis(1H-indol-3-ylmethyl)-14-methyltriacontahydro-1 H,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

(5aS,38R,41R,44R,46aR)-17,20,26,29,35-Pentakis(2-aminoethyl)-32-(3-aminopropyl)-38-[(2R)-2-butanyl]-44-[(1S)-1-hydroxyethyl]-11-(hydroxymethyl)-23,41-bis(1H-indol-3-ylmethyl)-14-methyltriacontahydro-1 H,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 ID78431969

  • defined stereocentres - 5 of 16 defined stereocentres

More details:

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

(5aS,38R,41R,44R,46aR)-17,20,26,29,35-Pentakis(2-aminoethyl)-32-(3-aminopropyl)-38-[(2R)-2-butanyl]-44-[(1S)-1-hydroxyethyl]-11-(hydroxymethyl)-23,41-bis(1H-indol-3-ylmethyl)-14-methyltriacontahydro-1 H,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]
(5aS,38R,41R,44R,46aR)-17,20,26,29,35-Pentakis(2-aminoethyl)-32-(3-aminopropyl)-38-[(2R)-2-butanyl]-44-[(1S)-1-hydroxyethyl]-11-(hydroxymethyl)-23,41-bis(1H-indol-3-ylmethyl)-14-methyltriacontahydro-1 H,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]
(5aS,38R,41R,44R,46aR)-17,20,26,29,35-Pentakis(2-aminoéthyl)-32-(3-aminopropyl)-38-[(2R)-2-butanyl]-44-[(1S)-1-hydroxyéthyl]-11-(hydroxyméthyl)-23,41-bis(1H-indol-3-ylméthyl)-14-méthyltriacontahydro-1 H,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-[(1S)-1-hydroxyethyl]-11-(hydroxymethyl)-23,41-bis(1H-indol-3-ylmethyl)-14-methyl-38-[(1R)-1-methylpropyl]-, (5aS,38R,41R,44R,46aR)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1894.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 324.7±3.0 kJ/mol
Flash Point: 1099.4±34.3 °C
Index of Refraction: 1.660
Molar Refractivity: 409.9±0.4 cm3
#H bond acceptors: 38
#H bond donors: 28
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: -9.89
ACD/LogD (pH 5.5): -18.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -18.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 618 Å2
Polarizability: 162.5±0.5 10-24cm3
Surface Tension: 83.0±5.0 dyne/cm
Molar Volume: 1109.9±5.0 cm3

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