Found 1 result

Search term: 78440596 (Found by CSID)
ChemSpider 2D Image | 3-[(1R,4S,7S,10S,13S,16S,23R)-16-Amino-10-(hydroxymethyl)-13-isobutyl-4-octyl-3,6,9,12,15,20,22,28-octaoxo-21-oxa-25,26-dithia-2,5,8,11,14,29-hexaazabicyclo[21.4.2]nonacos-7-yl]-2-hydroxypropanamide | C36H60N8O12S2

3-[(1R,4S,7S,10S,13S,16S,23R)-16-Amino-10-(hydroxymethyl)-13-isobutyl-4-octyl-3,6,9,12,15,20,22,28-octaoxo-21-oxa-25,26-dithia-2,5,8,11,14,29-hexaazabicyclo[21.4.2]nonacos-7-yl]-2-hydroxypropanamide

  • Molecular FormulaC36H60N8O12S2
  • Average mass861.038 Da
  • Monoisotopic mass860.377197 Da
  • ChemSpider ID78440596

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

3-[(1R,4S,7S,10S,13S,16S,23R)-16-Amino-10-(hydroxymethyl)-13-isobutyl-4-octyl-3,6,9,12,15,20,22,28-octaoxo-21-oxa-25,26-dithia-2,5,8,11,14,29-hexaazabicyclo[21.4.2]nonacos-7-yl]-2-hydroxypropanamid [German] [ACD/IUPAC Name]
3-[(1R,4S,7S,10S,13S,16S,23R)-16-Amino-10-(hydroxymethyl)-13-isobutyl-4-octyl-3,6,9,12,15,20,22,28-octaoxo-21-oxa-25,26-dithia-2,5,8,11,14,29-hexaazabicyclo[21.4.2]nonacos-7-yl]-2-hydroxypropanamide [ACD/IUPAC Name]
3-[(1R,4S,7S,10S,13S,16S,23R)-16-Amino-10-(hydroxyméthyl)-13-isobutyl-4-octyl-3,6,9,12,15,20,22,28-octaoxo-21-oxa-25,26-dithia-2,5,8,11,14,29-hexaazabicyclo[21.4.2]nonacos-7-yl]-2-hydroxypropanamide [French] [ACD/IUPAC Name]
Gramillin B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1295.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 218.9±6.0 kJ/mol
Flash Point: 737.4±34.3 °C
Index of Refraction: 1.506
Molar Refractivity: 213.8±0.3 cm3
#H bond acceptors: 20
#H bond donors: 12
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: -1.87
ACD/LogD (pH 5.5): -3.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.14
Polar Surface Area: 378 Å2
Polarizability: 84.8±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 720.1±3.0 cm3

Click to predict properties on the Chemicalize site


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