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Home > Encyclopedia > [(2S,3R,4R,5S,6S,7S,8R,13R,14R,16S,17S,18R)-8,14-diacetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

[(2S,3R,4R,5S,6S,7S,8R,13R,14R,16S,17S,18R)-8,14-diacetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

[(2S,3R,4R,5S,6S,7S,8R,13R,14R,16S,17S,18R)-8,14-diacetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate structure

[(2S,3R,4R,5S,6S,7S,8R,13R,14R,16S,17S,18R)-8,14-diacetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate 

structure
  • CAS No:

    121897-29-8

  • Formula:

    C35H47NO12

  • Chemical Name:

    [(2S,3R,4R,5S,6S,7S,8R,13R,14R,16S,17S,18R)-8,14-diacetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

  • Synonyms:

    Tuberanine;3-Acetylmesaconitine;Mesaconitine 3-acetate;121897-29-8

[(2S,3R,4R,5S,6S,7S,8R,13R,14R,16S,17S,18R)-8,14-diacetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate Basic Attributes

673.7 g/mol

673.30982593 g/mol

Characteristics

160 Ų

Computed Properties

Molecular Weight:673.7
XLogP3:0.5
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:13
Rotatable Bond Count:12
Exact Mass:673.30982593
Monoisotopic Mass:673.30982593
Topological Polar Surface Area:160
Heavy Atom Count:48
Complexity:1310
Defined Atom Stereocenter Count:12
Undefined Atom Stereocenter Count:3
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Guide of [(2S,3R,4R,5S,6S,7S,8R,13R,14R,16S,17S,18R)-8,14-diacetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

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