ChemSpider 2D Image | (3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-Dibenzyl-12-[(2S)-2-butanyl]-9-(1H-indol-3-ylmethyl)-18-isobutyl-21-[2-(methylsulfanyl)ethyl]-15-[2-(methylsulfinyl)ethyl]octadecahydropyrrolo[1,2-a][1,4,7,10,13,16 ,19,22]octaazacyclotetracosine-1,4,7,10,13,16,19,22-octone | C56H75N9O9S2

(3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-Dibenzyl-12-[(2S)-2-butanyl]-9-(1H-indol-3-ylmethyl)-18-isobutyl-21-[2-(methylsulfanyl)ethyl]-15-[2-(methylsulfinyl)ethyl]octadecahydropyrrolo[1,2-a][1,4,7,10,13,16 ,19,22]octaazacyclotetracosine-1,4,7,10,13,16,19,22-octone

  • Molecular FormulaC56H75N9O9S2
  • Average mass1082.380 Da
  • Monoisotopic mass1081.512939 Da
  • ChemSpider ID4911170

  • defined stereocentres - 8 of 10 defined stereocentres

More details:

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

(3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-Dibenzyl-12-[(2S)-2-butanyl]-9-(1H-indol-3-ylmethyl)-18-isobutyl-21-[2-(methylsulfanyl)ethyl]-15-[2-(methylsulfinyl)ethyl]octadecahydropyrrolo[1,2-a][1,4,7,10,13,16 ,19,22]octaazacyclotetracosin-1,4,7,10,13,16,19,22-octon [German] [ACD/IUPAC Name]
(3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-Dibenzyl-12-[(2S)-2-butanyl]-9-(1H-indol-3-ylmethyl)-18-isobutyl-21-[2-(methylsulfanyl)ethyl]-15-[2-(methylsulfinyl)ethyl]octadecahydropyrrolo[1,2-a][1,4,7,10,13,16 ,19,22]octaazacyclotetracosine-1,4,7,10,13,16,19,22-octone [ACD/IUPAC Name]
(3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-Dibenzyl-12-[(2S)-2-butanyl]-9-(1H-indol-3-ylméthyl)-18-isobutyl-21-[2-(méthylsulfanyl)éthyl]-15-[2-(méthylsulfinyl)éthyl]octadécahydropyrrolo[1,2-a][1,4,7,10,13,16 ,19,22]octaazacyclotétracosine-1,4,7,10,13,16,19,22-octone [French] [ACD/IUPAC Name]
Pyrrolo[1,2-a][1,4,7,10,13,16,19,22]octaazacyclotetracosine-1,4,7,10,13,16,19,22-octone, octadecahydro-9-(1H-indol-3-ylmethyl)-12-[(1S)-1-methylpropyl]-18-(2-methylpropyl)-15-[2-(methylsulfinyl)ethyl] -21-[2-(methylthio)ethyl]-3,6-bis(phenylmethyl)-, (3S,6S,9S,12S,15S,18S,21S,26aS)- [ACD/Index Name]
(3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-12-(butan-2-yl)-9-(1H-indol-3-ylmethyl)-15-(2-methanesulfinylethyl)-18-(2-methylpropyl)-21-[2-(methylsulfanyl)ethyl]-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone
(3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-9-(1H-indol-3-ylmethyl)-15-(2-methanesulfinylethyl)-18-(2-methylpropyl)-21-[2-(methylsulfanyl)ethyl]-12-(sec-butyl)-octadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-oc
351417-17-9 [RN]
Cyclolinopeptide H

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

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1409.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 215.8±3.0 kJ/mol
Flash Point: 806.2±34.3 °C
Index of Refraction: 1.641
Molar Refractivity: 297.3±0.4 cm3
#H bond acceptors: 18
#H bond donors: 8
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.85
ACD/KOC (pH 5.5): 404.93
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.85
ACD/KOC (pH 7.4): 404.92
Polar Surface Area: 301 Å2
Polarizability: 117.9±0.5 10-24cm3
Surface Tension: 68.5±5.0 dyne/cm
Molar Volume: 824.3±5.0 cm3

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