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Substance Name: Pyrrolidinemethyltetracycline guaiacol sulfonate
RN: 35054-80-9
InChIKey: USBXOUHMGVHNSO-HDJCBORZSA-N

Molecular Formula

  • C27-H33-N3-O8.x-C7-H8-O5-S

Molecular Weight

  • 731.7719
 
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Names and Synonyms

Name of Substance

  • Pyrrolidinemethyltetracycline guaiacol sulfonate

Synonym

  • Benzenesulfonic acid, hydroxymethoxy-, cpd with (4S-(4alpha,4aalpha,5aalpha,6beta,12aalpha))-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-N-(1-pyrrolidinylmethyl)-2-naphthacenecarboxamide

Systematic Name

  • Benzenesulfonic acid, hydroxymethoxy-, compd. with (4S-(4alpha,4aalpha,5aalpha,6beta,12aalpha))-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-N-(1-pyrrolidinylmethyl)-2-naphthacenecarboxamide

Registry Numbers

CAS Registry Number

  • 35054-80-9

System Generated Number

  • 0035054809

Molecular Formulas

Molecular Formula

  • C27-H33-N3-O8.x-C7-H8-O5-S

Molecular Formula Fragments

  • C27-H33-N3-O8
  • C7-H8-O5-S
  • COMPONENT

Structure Descriptors

InChI

1S/C27H33N3O8.C7H8O5S/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30;1-12-7-4-5(13(9,10)11)2-3-6(7)8/h6-8,14-15,20,31-32,35,37-38H,4-5,9-12H2,1-3H3,(H,28,36);2-4,8H,1H3,(H,9,10,11)/t14-,15-,20-,26+,27-;/m0./s1

InChIKey

USBXOUHMGVHNSO-HDJCBORZSA-N

Smiles

COc1cc(ccc1O)S(=O)(=O)O.CN(C)[C@H]2[C@@H]3C[C@H]4C(=C(O)c5c(O)cccc5[C@@]4(C)O)C(=O)[C@]3(O)C(=C(C(=O)NCN6CCCC6)C2=O)O