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Substance Name: 3-(O-5''-(3''-azido-3''-deoxythymidine)2'-glutaryloxyethylthio)21,23-O,O-isopropylidene-rifamycin S
RN: 191153-02-3
InChIKey: YXYCRJPUSBNQKZ-UNWIHDMNSA-N

Molecular Formula

  • C57-H70-N6-O19-S

Molecular Weight

  • 1175.269
 
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Names and Synonyms

  • 3-(O-5''-(3''-azido-3''-deoxythymidine)2'-glutaryloxyethylthio)21,23-O,O-isopropylidene-rifamycin S

Registry Numbers

CAS Registry Number

  • 191153-02-3

System Generated Number

  • 0191153023

Structure Descriptors

InChI

1S/C57H70N6O19S/c1-26-15-13-16-27(2)53(71)59-43-45(68)41-40(46(69)51(43)83-22-21-75-38(65)17-14-18-39(66)76-25-36-34(61-62-58)23-37(79-36)63-24-28(3)54(72)60-55(63)73)42-50(30(5)44(41)67)82-57(11,52(42)70)77-20-19-35(74-12)29(4)48(78-33(8)64)32(7)49-31(6)47(26)80-56(9,10)81-49/h13,15-16,19-20,24,26,29,31-32,34-37,47-49,67H,14,17-18,21-23,25H2,1-12H3,(H,59,71)(H,60,72,73)/b15-13+,20-19+,27-16-/t26-,29+,31+,32-,34+,35-,36-,37-,47-,48+,49+,57-/m0/s1

InChIKey

YXYCRJPUSBNQKZ-UNWIHDMNSA-N

Smiles

Cc1cn(c(=O)[nH]c1=O)[C@@H]2C[C@H]([C@@H](O2)COC(=O)CCCC(=O)OCCSC3=C4C(=O)c5c(c6c(c(c5O)C)O[C@@](C6=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@H]7[C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)N4)/C)C)OC(O7)(C)C)C)C)OC(=O)C)C)OC)C)C3=O)N=[N+]=[N-]