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ChemSpider 2D Image | 9-{Hydroxy[(5S,6R)-6-hydroxy-6-({(2S)-4-[(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-oxononanoic aci d | C35H53N5O12

9-{Hydroxy[(5S,6R)-6-hydroxy-6-({(2S)-4-[(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-oxononanoic aci d

  • Molecular FormulaC35H53N5O12
  • Average mass735.822 Da
  • Monoisotopic mass735.369080 Da
  • ChemSpider ID26329498

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

Date of deprecation: 10:11, Aug 26, 2015
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

9-{Hydroxy[(5S,6R)-6-hydroxy-6-({(2S)-4-[(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-oxononanoic aci d [ACD/IUPAC Name]
9-{Hydroxy[(5S,6R)-6-hydroxy-6-({(2S)-4-[(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-oxononansäure [German] [ACD/IUPAC Name]
Acide 9-{hydroxy[(5S,6R)-6-hydroxy-6-({(2S)-4-[(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-oxononano ïque [French] [ACD/IUPAC Name]
Nonanoic acid, 9-[[(5S,6R)-5-[[[(4S)-4,5-dihydro-2-(2-hydroxyphenyl)-4-oxazolyl]carbonyl]amino]-6-[(1S)-3-[(hexahydro-1-hydroxy-2-oxo-1H-azepin-3-yl)amino]-1-methyl-3-oxopropoxy]-6-hydroxyhexyl]hydrox yamino]-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


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