Found 1 result

Search term: 27022797 (Found by CSID)
ChemSpider 2D Image | 3-[(2R,5S,8S,11S,14S,15E,17S)-5-[(2S)-2-Butanyl]-17-(4-hydroxybenzyl)-8-(hydroxymethyl)-14-isobutyl-11-isopropyl-3,6,9,12,18,21-hexaoxo-1,4,7,10,13,16,19-heptaazacyclohenicos-15-en-2-yl]propanamide | C36H56N8O9

3-[(2R,5S,8S,11S,14S,15E,17S)-5-[(2S)-2-Butanyl]-17-(4-hydroxybenzyl)-8-(hydroxymethyl)-14-isobutyl-11-isopropyl-3,6,9,12,18,21-hexaoxo-1,4,7,10,13,16,19-heptaazacyclohenicos-15-en-2-yl]propanamide

  • Molecular FormulaC36H56N8O9
  • Average mass744.878 Da
  • Monoisotopic mass744.417053 Da
  • ChemSpider ID27022797

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

1,4,7,10,13,16,19-Heptaazacycloheneicos-15-ene-2-propanamide, 8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-11-(1-methylethyl)-5-[(1S)-1-methylpropyl]-14-(2-methylpropyl)-3,6,9,12,18,21-hexaoxo-, (2R ,5S,8S,11S,14S,15E,17S)- [ACD/Index Name]
3-[(2R,5S,8S,11S,14S,15E,17S)-5-[(2S)-2-Butanyl]-17-(4-hydroxybenzyl)-8-(hydroxymethyl)-14-isobutyl-11-isopropyl-3,6,9,12,18,21-hexaoxo-1,4,7,10,13,16,19-heptaazacyclohenicos-15-en-2-yl]propanamid [German] [ACD/IUPAC Name]
3-[(2R,5S,8S,11S,14S,15E,17S)-5-[(2S)-2-Butanyl]-17-(4-hydroxybenzyl)-8-(hydroxymethyl)-14-isobutyl-11-isopropyl-3,6,9,12,18,21-hexaoxo-1,4,7,10,13,16,19-heptaazacyclohenicos-15-en-2-yl]propanamide [ACD/IUPAC Name]
3-[(2R,5S,8S,11S,14S,15E,17S)-5-[(2S)-2-Butanyl]-17-(4-hydroxybenzyl)-8-(hydroxyméthyl)-14-isobutyl-11-isopropyl-3,6,9,12,18,21-hexaoxo-1,4,7,10,13,16,19-heptaazacyclohénicos-15-én-2-yl]propanamide [French] [ACD/IUPAC Name]
Scytonemide A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1213.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 188.9±3.0 kJ/mol
Flash Point: 687.9±34.3 °C
Index of Refraction: 1.615
Molar Refractivity: 193.2±0.5 cm3
#H bond acceptors: 17
#H bond donors: 10
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -2.54
ACD/LogD (pH 5.5): -1.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.99
ACD/LogD (pH 7.4): -1.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.48
Polar Surface Area: 271 Å2
Polarizability: 76.6±0.5 10-24cm3
Surface Tension: 52.0±7.0 dyne/cm
Molar Volume: 553.4±7.0 cm3

Click to predict properties on the Chemicalize site


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