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Substance Name: Bis(14-thiadaunomycin)
RN: 116978-91-7
InChIKey: QRRWKTLCKQSSAZ-UHFFFAOYSA-N

Molecular Formula

  • C62-H70-N4-O22-S2

Molecular Weight

  • 1287.373
 
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Names and Synonyms

Name of Substance

  • Bis(14-thiadaunomycin)

Systematic Name

  • Butanediamide, N,N'-bis(2-((2-(4-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-2-naphthacenyl)-2-oxoethyl)thio)ethyl)-, (2S-(2alpha,2(2R*,4R*),4alpha))-

Registry Numbers

CAS Registry Number

  • 116978-91-7

System Generated Number

  • 0116978917

Structure Descriptors

InChI

1S/C62H70N4O22S2/c1-25-51(71)31(63)17-41(85-25)87-35-21-61(81,19-29-45(35)59(79)49-47(55(29)75)53(73)27-7-5-9-33(83-3)43(27)57(49)77)37(67)23-89-15-13-65-39(69)11-12-40(70)66-14-16-90-24-38(68)62(82)20-30-46(36(22-62)88-42-18-32(64)52(72)26(2)86-42)60(80)50-48(56(30)76)54(74)28-8-6-10-34(84-4)44(28)58(50)78/h5-10,25-26,31-32,35-36,41-42,51-52,71-72,75-76,79-82H,11-24,63-64H2,1-4H3,(H,65,69)(H,66,70)

InChIKey

QRRWKTLCKQSSAZ-UHFFFAOYSA-N

Smiles

CC1C(C(CC(O1)OC2CC(Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)CSCCNC(=O)CCC(=O)NCCSCC(=O)C6(Cc7c(c(c8c(c7O)C(=O)c9cccc(c9C8=O)OC)O)C(C6)OC1CC(C(C(O1)C)O)N)O)O)N)O