ChemSpider 2D Image | (9Z)-11-{Hydroxy[(5S)-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)-6-oxohexyl]amino}-11-oxo-9-unde cenoic acid | C37H53N5O12

(9Z)-11-{Hydroxy[(5S)-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)-6-oxohexyl]amino}-11-oxo-9-unde cenoic acid

  • Molecular FormulaC37H53N5O12
  • Average mass759.843 Da
  • Monoisotopic mass759.369080 Da
  • ChemSpider ID26329497

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(9z)-11-{hydroxy[(5s)-6-{[(1s)-3-{[(3s)-1-Hydroxy-2-Oxoazepan-3-Yl]amino}-1-Methyl-3-Oxopropyl]oxy}-5-({[(4s)-2-(2-Hydroxyphenyl)-4,5-Dihydro-1,3-Oxazol-4-Yl]carbonyl}amino)-6-Oxohexyl]amino}-11-Oxoundec-9-Enoic Acid
(9Z)-11-{Hydroxy[(5S)-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)-6-oxohexyl]amino}-11-oxo-9-unde cenoic acid [ACD/IUPAC Name]
(9Z)-11-{Hydroxy[(5S)-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)-6-oxohexyl]amino}-11-oxo-9-unde censäure [German] [ACD/IUPAC Name]
9-Undecenoic acid, 11-[[(5S)-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-oxohexyl]hyd roxyamino]-11-oxo-, (9Z)- [ACD/Index Name]
Acide (9Z)-11-{hydroxy[(5S)-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)-6-oxohexyl]amino}-11-oxo- 9-undécénoïque [French] [ACD/IUPAC 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: 1.606
Molar Refractivity: 193.6±0.5 cm3
#H bond acceptors: 17
#H bond donors: 6
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: 1.01
ACD/LogD (pH 5.5): 0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.69
ACD/LogD (pH 7.4): -1.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 245 Å2
Polarizability: 76.8±0.5 10-24cm3
Surface Tension: 55.7±7.0 dyne/cm
Molar Volume: 561.4±7.0 cm3

Click to predict properties on the Chemicalize site


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