Methyl {(1S,4Z,8S,13E)-8-({4,6-Dideoxy-2-O-[2,4-Dideoxy-4-(Ethylamino)-3-O-Methyl-α-L-Threo-Pentopyranosyl]-4-(Hydroxyamino)-Beta-D-Glucopyranosyl}Oxy)-1-Hydroxy-13-[2-(Methyltrisulfanyl)Ethylidene]-11-Oxobicyclo[7.3.1]Trideca-4,9-Diene-2,6-Diyn-10-Yl}Carbamate

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Properties Simple | Detailed

Formula C22H45N3O11S3+
IUPAC Name methyl n-[(2s,5z,9s,13e)-2-[(2r,3r,4s,5s,6r)-3-[(2s,4s,5s)-5-ethylamino-4-methoxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxyamino)-6-methyloxan-2-yl]oxy-9-hydroxy-13-(2-methylsulfanyldisulfanylethylidene)-11-oxo-12-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]carbamate
Molecular Mass 623.801 g·mol−1
Heat of Formation -1217.3 ± 16.7 kJ·mol−1
Dipole Moment 2.17 ± 1.08 D
Volume 845.58 Å 3
Surface Area 628.89 Å 2
HOMO Energy -8.92 ± 0.55 eV
LUMO Energy -1.64 ± eV
Point Group Symmetry C1
Synonyms
  • calicheamicin t
  • carbamic acid, (8-((4,6-dideoxy-2-o-(2,4-dideoxy-4-(ethylamino)-3-o-methyl-alpha-l-threo-pentopyranosyl)-4-(hydroxyamino)-beta-d-glucopyranosyl)oxy)-1-hydroxy-13-(2-(methyltrithio)ethylidene)-11-oxobicyclo(7.3.1)trideca-4,9-diene-2,6-diyn-10-yl)-, methyl ester, (1s-(1r*,4z,8s*,13e))-
  • methyl (1s-(1r*,4z,8s*,13e))-(8-((4,6-dideoxy-2-o-(2,4-dideoxy-4-(ethylamino)-3-o-methyl-alpha-l-threo-pentopyranosyl)-4-(hydroxyamino)-beta-d-glucopyranosyl)oxy)-1-hydroxy-13-(2-(methyltrithio)ethylidene)-11-oxobicyclo(7.3.1)trideca-4,9-diene-2,6-diyn-10-yl)carbamate
  • methyl n-[(2s,5z,9s,13e)-2-[(2r,3r,4s,5s,6r)-3-[(2s,4s,5s)-5-ethylamino-4-methoxy-oxan-2-yl]oxy-4-hydroxy-5-(hydroxyamino)-6-methyl-oxan-2-yl]oxy-9-hydroxy-13-(2-methylsulfanyldisulfanylethylidene)-11-oxo-12-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]carbamate
  • methyl n-[(2s,5z,9s,13e)-2-[(2r,3r,4s,5s,6r)-3-[(2s,4s,5s)-5-ethylamino-4-methoxy-tetrahydropyran-2-yl]oxy-4-hydroxy-5-(hydroxyamino)-6-methyl-tetrahydropyran-2-yl]oxy-9-hydroxy-13-(2-methylsulfanyldisulfanylethylidene)-11-oxo-12-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]carbamate
  • n-[(2s,5z,9s,13e)-2-[(2r,3r,4s,5s,6r)-3-[(2s,4s,5s)-5-ethylamino-4-methoxy-tetrahydropyran-2-yl]oxy-4-hydroxy-5-(hydroxyamino)-6-methyl-tetrahydropyran-2-yl]oxy-9-hydroxy-11-keto-13-[2-(methylthio)disulfanylethylidene]-12-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]carbamic acid methyl ester
  • n-[(2s,5z,9s,13e)-2-[[(2r,3r,4s,5s,6r)-3-[[(2s,4s,5s)-5-ethylamino-4-methoxy-2-tetrahydropyranyl]oxy]-4-hydroxy-5-(hydroxyamino)-6-methyl-2-tetrahydropyranyl]oxy]-9-hydroxy-13-[2-(methylthio)disulfanylethylidene]-11-oxo-12-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]carbamic acid methyl ester
CAS Number(s)
  • 142518-72-7
InChIKey VEFPOVNUQXCEDD-DKGFZUBBSA-N
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