ChemSpider 2D Image | [(8E,10S)-10-(Hydroxy-kappaO)-10-[(hydroxy-kappaO){(5S)-6-{[(2S,4S)-4-hydroxy-4-{[(3R)-1-(hydroxy-kappaO)-2-oxo-3-azepanyl]amino}-2-butanyl]oxy}-5-[({(4R)-2-[2-(hydroxy-kappaO)phenyl]-4,5-dihydro-1,3- oxazol-4-yl}carbonyl)amino]-6-oxohexyl}amino]-8-decenoato(4-)]iron | C36H51FeN5O12

[(8E,10S)-10-(Hydroxy-κO)-10-[(hydroxy-κO){(5S)-6-{[(2S,4S)-4-hydroxy-4-{[(3R)-1-(hydroxy-κO)-2-oxo-3-azepanyl]amino}-2-butanyl]oxy}-5-[({(4R)-2-[2-(hydroxy-κO)phenyl]-4,5-dihydro-1,3- oxazol-4-yl}carbonyl)amino]-6-oxohexyl}amino]-8-decenoato(4-)]iron

  • Molecular FormulaC36H51FeN5O12
  • Average mass801.661 Da
  • Monoisotopic mass801.288391 Da
  • ChemSpider ID32813314

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

[(8E,10S)-10-(Hydroxy-κO)-10-[(hydroxy-κO){(5S)-6-{[(2S,4S)-4-hydroxy-4-{[(3R)-1-(hydroxy-κO)-2-oxo-3-azépanyl]amino}-2-butanyl]oxy}-5-[({(4R)-2-[2-(hydroxy-κO)phényl]-4,5-dihydro-1,3- 
oxazol-4-yl}carbonyl)amino]-6-oxohexyl}amino]-8-décénato(4-)]fer [French] [ACD/IUPAC Name]
[(8E,10S)-10-(Hydroxy-κO)-10-[(hydroxy-κO){(5S)-6-{[(2S,4S)-4-hydroxy-4-{[(3R)-1-(hydroxy-κO)-2-oxo-3-azepanyl]amino}-2-butanyl]oxy}-5-[({(4R)-2-[2-(hydroxy-κO)phenyl]-4,5-dihydro-1,3- 
oxazol-4-yl}carbonyl)amino]-6-oxohexyl}amino]-8-decenoato(4-)]eisen [German] [ACD/IUPAC Name]
[(8E,10S)-10-(Hydroxy-κO)-10-[(hydroxy-κO){(5S)-6-{[(2S,4S)-4-hydroxy-4-{[(3R)-1-(hydroxy-κO)-2-oxo-3-azepanyl]amino}-2-butanyl]oxy}-5-[({(4R)-2-[2-(hydroxy-κO)phenyl]-4,5-dihydro-1,3- 
oxazol-4-yl}carbonyl)amino]-6-oxohexyl}amino]-8-decenoato(4-)]iron [ACD/IUPAC Name]
Iron, [(8E,10S)-10-[[(5S)-5-[[[(4R)-4,5-dihydro-2-[2-(hydroxy-κO)phenyl]-4-oxazolyl]carbonyl]amino]-6-[[(1S,3S)-3-[[(3R)-hexahydro-1-(hydroxy-κO)-2-oxo-1H-azepin-3-yl]amino]-3-hydroxy-1-methyl propyl]oxy]-6-oxohexyl](hydroxy-κO)amino]-10-(hydroxy-κO)-8-decenoato(4-)]- [ACD/Index Name]
(8E)-9-[(1R,12R,15S,18S,20S,22R,30S,31S)-20-hydroxy-18-methyl-13,16,37-trioxo-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]octatriac
(8E)-9-[(1R,12R,15S,18S,20S,22R,30S,31S)-20-hydroxy-18-methyl-13,16,37-trioxo-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-3,5,7,9(38)-tetraen-30-yl]non-8-enoic acid
CARBOXYMYCOBACTIN S
onta-3,5,7,9(38)-tetraen-30-yl]non-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: 9
#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: 207 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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