ChemSpider 2D Image | (3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-Dibenzyl-9-(1H-indol-3-ylmethyl)-18-isobutyl-12-isopropyl-15,21-bis[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 | C55H73N9O10S2

(3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-Dibenzyl-9-(1H-indol-3-ylmethyl)-18-isobutyl-12-isopropyl-15,21-bis[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 FormulaC55H73N9O10S2
  • Average mass1084.352 Da
  • Monoisotopic mass1083.492188 Da
  • ChemSpider ID4911168

  • 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-9-(1H-indol-3-ylmethyl)-18-isobutyl-12-isopropyl-15,21-bis[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-9-(1H-indol-3-ylmethyl)-18-isobutyl-12-isopropyl-15,21-bis[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-9-(1H-indol-3-ylméthyl)-18-isobutyl-12-isopropyl-15,21-bis[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-(1-methylethyl)-18-(2-methylpropyl)-15,21-bis[2-(methylsulfinyl)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-9-(1H-indol-3-ylmethyl)-12-isopropyl-15,21-bis(2-methanesulfinylethyl)-18-(2-methylpropyl)-octadecahydropyrrolo[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)-15,21-bis(2-methanesulfinylethyl)-18-(2-methylpropyl)-12-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone
351417-15-7 [RN]
Cyclolinopeptide F

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: 1462.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 225.6±3.0 kJ/mol
Flash Point: 838.1±34.3 °C
Index of Refraction: 1.650
Molar Refractivity: 293.6±0.4 cm3
#H bond acceptors: 19
#H bond donors: 8
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: -0.47
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.73
ACD/KOC (pH 5.5): 51.41
ACD/LogD (pH 7.4): 0.62
ACD/BCF (pH 7.4): 1.73
ACD/KOC (pH 7.4): 51.41
Polar Surface Area: 312 Å2
Polarizability: 116.4±0.5 10-24cm3
Surface Tension: 73.1±5.0 dyne/cm
Molar Volume: 804.4±5.0 cm3

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