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Substance Name: Ristomycin A aglycone, 41-((4-((1,1'-biphenyl)-4-ylmethyl)-1-piperazinyl)methyl)-56-O-(2-(((4-butoxyphenyl)methyl)amino)-2-deoxy-betaD-glucopyranuronosyl)-5,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-N15-methyl-
RN: 562105-18-4
InChIKey: FKCHQWCLFQSTLQ-HBTLEUASSA-N

Molecular Formula

  • C94-H90-Cl2-N10-O23

Molecular Weight

  • 1798.698
 
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Names and Synonyms

  • Ristomycin A aglycone, 41-((4-((1,1'-biphenyl)-4-ylmethyl)-1-piperazinyl)methyl)-56-O-(2-(((4-butoxyphenyl)methyl)amino)-2-deoxy--betaD-glucopyranuronosyl)-5,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-N15-methyl-
  • Ristomycin A aglycone, 41-((4-((1,1'-biphenyl)-4-ylmethyl)-1-piperazinyl)methyl)-56-O-(2-(((4-butoxyphenyl)methyl)amino)-2-deoxy-betaD-glucopyranuronosyl)-5,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-N15-methyl-

Registry Numbers

CAS Registry Number

  • 562105-18-4

System Generated Number

  • 0562105184

Structure Descriptors

InChI

1S/C94H90Cl2N10O23/c1-3-4-8-45-11-13-47(14-12-45)42-98-79-82(113)83(114)85(93(123)124)129-94(79)128-84-69-37-54-38-70(84)127-67-28-23-53(35-61(67)95)80(111)78-91(120)103-77(92(121)122)58-41-65(109)60(44-106-31-29-105(30-32-106)43-48-15-19-50(20-16-48)49-9-6-5-7-10-49)81(112)71(58)57-34-51(21-26-63(57)107)74(88(117)104-78)100-89(118)75(54)101-90(119)76-59-39-56(40-66(110)72(59)96)126-68-36-52(22-27-64(68)108)73(97-2)87(116)99-62(86(115)102-76)33-46-17-24-55(125-69)25-18-46/h5-7,9-28,34-41,62,73-80,82-83,85,94,97-98,107-114H,3-4,8,29-33,42-44H2,1-2H3,(H,99,116)(H,100,118)(H,101,119)(H,102,115)(H,103,120)(H,104,117)(H,121,122)(H,123,124)/t62-,73-,74-,75-,76+,77+,78+,79-,80-,82-,83+,85+,94-/m1/s1

InChIKey

FKCHQWCLFQSTLQ-HBTLEUASSA-N

Smiles

CCCCc1ccc(cc1)CN[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3c4cc5cc3Oc6ccc(cc6Cl)[C@H]([C@H]7C(=O)N[C@@H](c8cc(c(c(c8-c9cc(ccc9O)[C@H](C(=O)N7)NC(=O)[C@@H]5NC(=O)[C@@H]1c2cc(cc(c2Cl)O)Oc2cc(ccc2O)[C@H](C(=O)N[C@H](Cc2ccc(cc2)O4)C(=O)N1)NC)O)CN1CCN(CC1)Cc1ccc(cc1)c1ccccc1)O)C(=O)O)O)C(=O)O)O)O