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Home > Encyclopedia > [(2S,3R,4S,11S,12R)-2-acetyloxy-7-amino-4,12-dihydroxy-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.13,12.05,11.05,14]pentadec-7-en-2-yl]methyl acetate

[(2S,3R,4S,11S,12R)-2-acetyloxy-7-amino-4,12-dihydroxy-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.13,12.05,11.05,14]pentadec-7-en-2-yl]methyl acetate

[(2S,3R,4S,11S,12R)-2-acetyloxy-7-amino-4,12-dihydroxy-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.13,12.05,11.05,14]pentadec-7-en-2-yl]methyl acetate structure

[(2S,3R,4S,11S,12R)-2-acetyloxy-7-amino-4,12-dihydroxy-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.13,12.05,11.05,14]pentadec-7-en-2-yl]methyl acetate 

structure
  • CAS No:

    13285-84-2

  • Formula:

    C15H19N3O9

  • Chemical Name:

    [(2S,3R,4S,11S,12R)-2-acetyloxy-7-amino-4,12-dihydroxy-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.13,12.05,11.05,14]pentadec-7-en-2-yl]methyl acetate

  • Synonyms:

    Diacetylanhydrotetrodotoxin;6,11-Diacetylanhydrotetrodotoxin;Epitetrodotoxin, anhydro-, diacetate;Tetrodotoxin, 4,9-anhydro-, 8,8-diacetate;13285-84-2;Tetrodotoxin, 4,9-dideoxy-4,9-epoxy-, 6,11-diacetate, (4-beta,9-beta)- (9CI)

[(2S,3R,4S,11S,12R)-2-acetyloxy-7-amino-4,12-dihydroxy-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.13,12.05,11.05,14]pentadec-7-en-2-yl]methyl acetate Basic Attributes

385.33 g/mol

385.11212919 g/mol

Characteristics

171 Ų

Computed Properties

Molecular Weight:385.33
XLogP3:-3.8
Hydrogen Bond Donor Count:4
Hydrogen Bond Acceptor Count:10
Rotatable Bond Count:5
Exact Mass:385.11212919
Monoisotopic Mass:385.11212919
Topological Polar Surface Area:171
Heavy Atom Count:27
Complexity:776
Defined Atom Stereocenter Count:5
Undefined Atom Stereocenter Count:4
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Guide of [(2S,3R,4S,11S,12R)-2-acetyloxy-7-amino-4,12-dihydroxy-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.13,12.05,11.05,14]pentadec-7-en-2-yl]methyl acetate

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