ChemSpider 2D Image | segetalin A | C31H43N7O6

segetalin A

  • Molecular FormulaC31H43N7O6
  • Average mass609.716 Da
  • Monoisotopic mass609.327454 Da
  • ChemSpider ID8659265
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

Cyclo(L-alanylglycyl-L-valyl-L-prolyl-L-valyl-L-tryptophyl) [ACD/Index Name] [ACD/IUPAC Name]
Cyclo(L-alanylglycyl-L-valyl-L-prolyl-L-valyl-L-tryptophyl) [German] [ACD/Index Name] [ACD/IUPAC Name]
Cyclo(L-alanylglycyl-L-valyl-L-prolyl-L-valyl-L-tryptophyl) [French] [ACD/Index Name] [ACD/IUPAC Name]
segetalin A
(3S,6S,9S,15S,20aS)-6-(1H-indol-3-ylmethyl)-9-methyl-3,15-bis(propan-2-yl)-icosahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecane-1,4,7,10,13,16-hexone
(3S,9S,12S,15S,18S)-12-(1H-indol-3-ylmethyl)-9-methyl-3,15-di(propan-2-yl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
161875-97-4 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL378333/
Segetalin-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: 1068.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 156.9±3.0 kJ/mol
Flash Point: 599.9±34.3 °C
Index of Refraction: 1.614
Molar Refractivity: 163.3±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: -0.99
ACD/LogD (pH 5.5): -0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.83
ACD/LogD (pH 7.4): -0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.83
Polar Surface Area: 182 Å2
Polarizability: 64.8±0.5 10-24cm3
Surface Tension: 62.5±5.0 dyne/cm
Molar Volume: 468.4±5.0 cm3

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