ChemSpider 2D Image | (4S,11S,18S)-11-[(2S)-2-Butanyl]-4,7-dimethyl-18-[(1-methyl-1H-imidazol-5-yl)methyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,15~]tetracosa-1(21),5(24),7,12(23),14,19(2 2)-hexaene-2,9,16-trione | C26H30N8O4S2

(4S,11S,18S)-11-[(2S)-2-Butanyl]-4,7-dimethyl-18-[(1-methyl-1H-imidazol-5-yl)methyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(2 2)-hexaene-2,9,16-trione

  • Molecular FormulaC26H30N8O4S2
  • Average mass582.698 Da
  • Monoisotopic mass582.183167 Da
  • ChemSpider ID10242808

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4S,11S,18S)-11-[(2S)-2-Butanyl]-4,7-dimethyl-18-[(1-methyl-1H-imidazol-5-yl)methyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(2 2)-hexaen-2,9,16-trion [German] [ACD/IUPAC Name]
(4S,11S,18S)-11-[(2S)-2-Butanyl]-4,7-dimethyl-18-[(1-methyl-1H-imidazol-5-yl)methyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(2 2)-hexaene-2,9,16-trione [ACD/IUPAC Name]
(4S,11S,18S)-11-[(2S)-2-Butanyl]-4,7-diméthyl-18-[(1-méthyl-1H-imidazol-5-yl)méthyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatétracyclo[17.2.1.15,8.112,15]tétracosa-1(21),5(24),7,12(23),14,19(2 2)-hexaène-2,9,16-trione [French] [ACD/IUPAC Name]
6-Oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),7,12(23),14,19(22),21-hexaene-2,9,16-trione, 4,7-dimethyl-18-[(1-methyl-1H-imidazol-5-yl)methyl]-11-[(1S)-1 ;-methylpropyl]-, (4S,11S,18S)- [ACD/Index Name]
(4S,11S,18S)-11-[(2S)-butan-2-yl]-4,7-dimethyl-18-[(1-methyl-1H-imidazol-5-yl)methyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),7,12(23),14,19(22),21-hexaene-2,9,16-trione, 4,7-dimethyl-18-[(1-methyl-1H-imidazol-5-yl)methyl]-11-[(1S)-1-methylpropyl]-, (4S,11S,18S)-

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

Density: 1.6±0.1 g/cm3
Boiling Point: 986.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.0±3.0 kJ/mol
Flash Point: 550.4±34.3 °C
Index of Refraction: 1.757
Molar Refractivity: 153.6±0.5 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -1.28
ACD/LogD (pH 5.5): -1.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.55
ACD/LogD (pH 7.4): 0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.48
Polar Surface Area: 213 Å2
Polarizability: 60.9±0.5 10-24cm3
Surface Tension: 62.8±7.0 dyne/cm
Molar Volume: 374.6±7.0 cm3

Click to predict properties on the Chemicalize site


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