ChemSpider 2D Image | [(8Z,10S)-10-(Hydroxy-kappaO)-10-[(hydroxy-kappaO){(5R)-6-(3-{[(3R)-1-(hydroxy-kappaO)-2-oxo-3-azepanyl]amino}-3-oxopropoxy)-5-[({(2S,4S)-2-[2-(hydroxy-kappaO)phenyl]-1,3-oxazolidin-4-yl}carbonyl)amin o]-6-oxohexyl}amino]-8-decenoato(4-)]iron | C35H49FeN5O12

[(8Z,10S)-10-(Hydroxy-κO)-10-[(hydroxy-κO){(5R)-6-(3-{[(3R)-1-(hydroxy-κO)-2-oxo-3-azepanyl]amino}-3-oxopropoxy)-5-[({(2S,4S)-2-[2-(hydroxy-κO)phenyl]-1,3-oxazolidin-4-yl}carbonyl)amin o]-6-oxohexyl}amino]-8-decenoato(4-)]iron

  • Molecular FormulaC35H49FeN5O12
  • Average mass787.635 Da
  • Monoisotopic mass787.272705 Da
  • ChemSpider ID26330186

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

[(8Z,10S)-10-(Hydroxy-κO)-10-[(hydroxy-κO){(5R)-6-(3-{[(3R)-1-(hydroxy-κO)-2-oxo-3-azépanyl]amino}-3-oxopropoxy)-5-[({(2S,4S)-2-[2-(hydroxy-κO)phényl]-1,3-oxazolidin-4-yl}carbonyl)amin 
o]-6-oxohexyl}amino]-8-décénato(4-)]fer [French] [ACD/IUPAC Name]
[(8Z,10S)-10-(Hydroxy-κO)-10-[(hydroxy-κO){(5R)-6-(3-{[(3R)-1-(hydroxy-κO)-2-oxo-3-azepanyl]amino}-3-oxopropoxy)-5-[({(2S,4S)-2-[2-(hydroxy-κO)phenyl]-1,3-oxazolidin-4-yl}carbonyl)amin 
o]-6-oxohexyl}amino]-8-decenoato(4-)]eisen [German] [ACD/IUPAC Name]
[(8Z,10S)-10-(Hydroxy-κO)-10-[(hydroxy-κO){(5R)-6-(3-{[(3R)-1-(hydroxy-κO)-2-oxo-3-azepanyl]amino}-3-oxopropoxy)-5-[({(2S,4S)-2-[2-(hydroxy-κO)phenyl]-1,3-oxazolidin-4-yl}carbonyl)amin 
o]-6-oxohexyl}amino]-8-decenoato(4-)]iron [ACD/IUPAC Name]
Iron, [(8Z,10S)-10-[[(5R)-6-[3-[[(3R)-hexahydro-1-(hydroxy-κO)-2-oxo-1H-azepin-3-yl]amino]-3-oxopropoxy]-5-[[[(2S,4S)-2-[2-(hydroxy-κO)phenyl]-4-oxazolidinyl]carbonyl]amino]-6-oxohexyl](hydrox y-κO)amino]-10-(hydroxy-κO)-8-decenoato(4-)]- [ACD/Index Name]
(8Z)-9-[(1S,9S,12S,15R,22R,30S)-13,16,20,37-tetraoxo-2,10,17,28,29,36-hexaoxa-14,21,27,31,38-pentaaza-1-ferrahexacyclo[13.13.7.1¹,³¹.1⁹,¹².1²²,²⁷.0³,⁸]octatriaconta-3,5,7-trien-30-yl]no
(8Z)-9-[(1S,9S,12S,15R,22R,30S)-13,16,20,37-tetraoxo-2,10,17,28,29,36-hexaoxa-14,21,27,31,38-pentaaza-1-ferrahexacyclo[13.13.7.11,31.19,12.122,27.03,8]octatriaconta-3,5,7-trien-30-yl]non-8-enoic acid
CARBOXYMYCOBACTIN T
n-8-enoic acid

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 17
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 204 Å2
Polarizability:
Surface Tension:
Molar Volume:

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