Found 1 result

Search term: IAYIKQLBDQWIRR (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 9-{Hydroxy[(5S,6R)-6-hydroxy-6-{[(2S)-4-{[(3S)-1-hydroxy-2-oxo-3-azepanyl]amino}-4-oxo-2-butanyl]oxy}-5-({[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)hexyl]amino}-9-oxononanoi c acid | C35H53N5O12

9-{Hydroxy[(5S,6R)-6-hydroxy-6-{[(2S)-4-{[(3S)-1-hydroxy-2-oxo-3-azepanyl]amino}-4-oxo-2-butanyl]oxy}-5-({[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)hexyl]amino}-9-oxononanoi c acid

  • Molecular FormulaC35H53N5O12
  • Average mass735.822 Da
  • Monoisotopic mass735.369080 Da
  • ChemSpider ID59051962

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

9-{Hydroxy[(5S,6R)-6-hydroxy-6-{[(2S)-4-{[(3S)-1-hydroxy-2-oxo-3-azepanyl]amino}-4-oxo-2-butanyl]oxy}-5-({[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)hexyl]amino}-9-oxononanoi c acid [ACD/IUPAC Name]
9-{Hydroxy[(5S,6R)-6-hydroxy-6-{[(2S)-4-{[(3S)-1-hydroxy-2-oxo-3-azepanyl]amino}-4-oxo-2-butanyl]oxy}-5-({[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)hexyl]amino}-9-oxononansä ure [German] [ACD/IUPAC Name]
Acide 9-{hydroxy[(5S,6R)-6-hydroxy-6-{[(2S)-4-{[(3S)-1-hydroxy-2-oxo-3-azépanyl]amino}-4-oxo-2-butanyl]oxy}-5-({[(4S)-2-(2-hydroxyphényl)-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)hexyl]amino}-9-oxon onanoïque [French] [ACD/IUPAC Name]
Nonanoic acid, 9-[[(5S,6R)-5-[[[(4S)-4,5-dihydro-2-(2-hydroxyphenyl)-4-oxazolyl]carbonyl]amino]-6-[(1S)-3-[[(3S)-hexahydro-1-hydroxy-2-oxo-1H-azepin-3-yl]amino]-1-methyl-3-oxopropoxy]-6-hydroxyhexyl]h ydroxyamino]-9-oxo- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.613
Molar Refractivity: 184.4±0.5 cm3
#H bond acceptors: 17
#H bond donors: 7
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: 0.12
ACD/LogD (pH 5.5): -0.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.43
ACD/LogD (pH 7.4): -2.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 248 Å2
Polarizability: 73.1±0.5 10-24cm3
Surface Tension: 57.3±7.0 dyne/cm
Molar Volume: 529.4±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement