ChemSpider 2D Image | somamide A | C48H67N7O12S

somamide A

  • Molecular FormulaC48H67N7O12S
  • Average mass966.150 Da
  • Monoisotopic mass965.456848 Da
  • ChemSpider ID10214335

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 9 defined stereocentres

More details:

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

Hexanamide, N-[(1S)-1-[[[(2S,5S,8S,11R,12S,15Z,18S,21R)-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-8-(1-methylethyl)-3,6,9,13,16,22-hexaoxo-2-(phenylmethyl)-10-oxa-1,4,7,14,17- pentaazabicyclo[16.3.1]docos-12-yl]amino]carbonyl]-3-(methylsulfinyl)propyl]- [ACD/Index Name]
N-[(2S)-1-{[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-Benzyl-15-ethyliden-21-hydroxy-5-(4-hydroxybenzyl)-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl]a mino}-4-(methylsulfinyl)-1-oxo-2-butanyl]hexanamid [German] [ACD/IUPAC Name]
N-[(2S)-1-{[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-Benzyl-15-ethylidene-21-hydroxy-5-(4-hydroxybenzyl)-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl] amino}-4-(methylsulfinyl)-1-oxo-2-butanyl]hexanamide [ACD/IUPAC Name]
N-[(2S)-1-{[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-Benzyl-15-éthylidène-21-hydroxy-5-(4-hydroxybenzyl)-8-isopropyl-4,11-diméthyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl] amino}-4-(méthylsulfinyl)-1-oxo-2-butanyl]hexanamide [French] [ACD/IUPAC Name]
somamide 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: 1344.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 212.4±3.0 kJ/mol
Flash Point: 766.8±34.3 °C
Index of Refraction: 1.619
Molar Refractivity: 254.2±0.4 cm3
#H bond acceptors: 19
#H bond donors: 7
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 0.18
ACD/LogD (pH 5.5): 0.46
ACD/BCF (pH 5.5): 1.32
ACD/KOC (pH 5.5): 42.37
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.31
ACD/KOC (pH 7.4): 42.24
Polar Surface Area: 289 Å2
Polarizability: 100.8±0.5 10-24cm3
Surface Tension: 68.8±5.0 dyne/cm
Molar Volume: 724.8±5.0 cm3

Click to predict properties on the Chemicalize site


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