Calicheamicin A3

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Formula C47H59IN2O19S4
IUPAC Name s-[(2r,3s,4s,6s)-6-[[(2r,3s,4s,5r,6r)-4,5-dihydroxy-6-[[(2s,5z,9r,13e)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyl-tetrahydropyran-3-yl]amino]oxy-4-hydroxy-2-methyl-tetrahydropyran-3-yl] 4-[(2s,3r,4r,5s,6s)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methyl-benzenecarbothioate
Molecular Mass 1211.138 g·mol−1
Heat of Formation -2430.1 ± 16.7 kJ·mol−1
Dipole Moment 9.57 ± 1.08 D
Volume 1256.16 Å 3
Surface Area 922.22 Å 2
HOMO Energy -8.53 ± 0.55 eV
LUMO Energy -1.13 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[(2s,3r,4r,5s,6s)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methyl-thiobenzoic acid s-[(2r,3s,4s,6s)-6-[[(2r,3s,4s,5r,6r)-6-[[(2s,5z,9r,13e)-12-(carbomethoxyamino)-9-hydroxy-11-keto-13-[2-(methylthio)disulfanylethylidene]-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl]amino]oxy-4-hydroxy-2-methyl-tetrahydropyran-3-yl] ester
  • 4-[[(2s,3r,4r,5s,6s)-3,5-dihydroxy-4-methoxy-6-methyl-2-tetrahydropyranyl]oxy]-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioic acid s-[[(2r,3s,4s,6s)-6-[[(2r,3s,4s,5r,6r)-4,5-dihydroxy-6-[[(2s,5z,9r,13e)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methylthio)disulfanylethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyl-3-tetrahydropyranyl]amino]oxy-4-hydroxy-2-methyl-3-tetrahydropyranyl]] ester
  • s-[(2r,3s,4s,6s)-6-[[(2r,3s,4s,5r,6r)-4,5-dihydroxy-6-[[(2s,5z,9r,13e)-9-hydroxy-12-(methoxycarbonylamino)-13-(2-methylsulfanyldisulfanylethylidene)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyl-oxan-3-yl]amino]oxy-4-hydroxy-2-methyl-oxan-3-yl] 4-[(2s,3r,4r,5s,6s)-3,5-dihydroxy-4-methoxy-6-methyl-oxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methyl-benzenecarbothioate
  • s-[(2r,3s,4s,6s)-6-[[(2r,3s,4s,5r,6r)-4,5-dihydroxy-6-[[(2s,5z,9r,13e)-9-hydroxy-12-(methoxycarbonylamino)-13-(2-methylsulfanyldisulfanylethylidene)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyl-tetrahydropyran-3-yl]amino]oxy-4-hydroxy-2-methyl-tetrahydropyran-3-yl] 4-[(2s,3r,4r,5s,6s)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methyl-benzenecarbothioate
InChIKey LOIKQPQFDFXTOY-GZWKDLOHSA-N
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