ChemSpider 2D Image | (2R,5S,11S,14S,17S,20S)-2-Benzyl-11-(hydroxymethyl)-14-isobutyl-17-{(1R)-1-[(2-methyl-3-buten-2-yl)oxy]ethyl}-22-thia-3,9,12,15,18,23-hexaazatricyclo[18.2.1.0~5,9~]tricos-1(23)-ene-4,10,13,16,19-pento ne | C35H50N6O7S

(2R,5S,11S,14S,17S,20S)-2-Benzyl-11-(hydroxymethyl)-14-isobutyl-17-{(1R)-1-[(2-methyl-3-buten-2-yl)oxy]ethyl}-22-thia-3,9,12,15,18,23-hexaazatricyclo[18.2.1.05,9]tricos-1(23)-ene-4,10,13,16,19-pento ne

  • Molecular FormulaC35H50N6O7S
  • Average mass698.872 Da
  • Monoisotopic mass698.346191 Da
  • ChemSpider ID28525993

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2R,5S,11S,14S,17S,20S)-2-Benzyl-11-(hydroxymethyl)-14-isobutyl-17-{(1R)-1-[(2-methyl-3-buten-2-yl)oxy]ethyl}-22-thia-3,9,12,15,18,23-hexaazatricyclo[18.2.1.05,9]tricos-1(23)-en-4,10,13,16,19-penton [German] [ACD/IUPAC Name]
(2R,5S,11S,14S,17S,20S)-2-Benzyl-11-(hydroxymethyl)-14-isobutyl-17-{(1R)-1-[(2-methyl-3-buten-2-yl)oxy]ethyl}-22-thia-3,9,12,15,18,23-hexaazatricyclo[18.2.1.05,9]tricos-1(23)-ene-4,10,13,16,19-pento ne [ACD/IUPAC Name]
(2R,5S,11S,14S,17S,20S)-2-Benzyl-11-(hydroxyméthyl)-14-isobutyl-17-{(1R)-1-[(2-méthyl-3-butén-2-yl)oxy]éthyl}-22-thia-3,9,12,15,18,23-hexaazatricyclo[18.2.1.05,9]tricos-1(23)-ène-4,10,13,16,19-pento ne [French] [ACD/IUPAC Name]
1H-7,4-Nitrilopyrrolo[2,1-f][1,4,7,10,13,16]thiapentaazacyclononadecine-1,8,11,14,17-pentone, 10-[(1R)-1-[(1,1-dimethyl-2-propen-1-yl)oxy]ethyl]-2,3,6,7,9,10,12,13,15,16,19,20,21,21a-tetradecahydro-16 -(hydroxymethyl)-13-(2-methylpropyl)-3-(phenylmethyl)-, (3R,7S,10S,13S,16S,21aS)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1005.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 153.7±3.0 kJ/mol
Flash Point: 562.0±34.3 °C
Index of Refraction: 1.637
Molar Refractivity: 186.6±0.5 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: -0.88
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.64
ACD/KOC (pH 5.5): 49.47
ACD/LogD (pH 7.4): 0.59
ACD/BCF (pH 7.4): 1.64
ACD/KOC (pH 7.4): 49.58
Polar Surface Area: 204 Å2
Polarizability: 74.0±0.5 10-24cm3
Surface Tension: 51.5±7.0 dyne/cm
Molar Volume: 519.7±7.0 cm3

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