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Substance Name: Calicheamicin epsilon
RN: 128050-91-9
InChIKey: XXTHLYVEMKYYDA-FRNXNLOSSA-N

Molecular Formula

  • C54-H74-I-N3-O21-S2

Molecular Weight

  • 1292.21
 
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Names and Synonyms

Name of Substance

  • Calicheamicin epsilon

Synonyms

  • Calicheamicin epsilon
  • Calicheamicin epsilon-I
  • Clm epsilon

Systematic Name

  • Benzenecarbothioic acid, 4-((6-deoxy-3-O-methyl-alpha-L-mannopyranosyl)oxy)-3-iodo-5,6-dimethoxy-2-methyl-, 4''-ester with methyl (9-((4,6-dideoxy-2-O-(2,4-dideoxy-4-(ethylamino)-3-O-methyl-alpha-L-threo-pentopyranosyl)-4-(((2,6-dideoxy-4-thio-beta-D-ribo-hexopyranosyl)oxy)amino)-beta-D-glucopyranosyl)oxy)-4,9-dihydro-4-hydroxy-11-oxo-2H-4,9a-propanonaphtho(2,3-b)thien-10-yl)carbamate, (4R-(4alpha,9beta,9abeta,10S*))-

Registry Numbers

CAS Registry Number

  • 128050-91-9

System Generated Number

  • 0128050919

Structure Descriptors

InChI

1S/C54H74IN3O21S2/c1-11-56-28-21-72-33(19-31(28)67-6)76-44-39(62)37(23(3)74-51(44)78-48-26-14-12-13-15-27(26)53(66)20-30(60)47(57-52(65)71-10)54(48)32(53)16-17-80-54)58-79-34-18-29(59)46(25(5)73-34)81-49(64)35-22(2)36(55)42(45(70-9)41(35)68-7)77-50-40(63)43(69-8)38(61)24(4)75-50/h12-16,23-25,28-29,31,33-34,37-40,43-44,46-48,50-51,56,58-59,61-63,66H,11,17-21H2,1-10H3,(H,57,65)/t23-,24+,25-,28+,29+,31+,33+,34+,37-,38+,39+,40-,43-,44-,46-,47+,48?,50?,51+,53-,54?/m1/s1

InChIKey

XXTHLYVEMKYYDA-FRNXNLOSSA-N

Smiles

O1[C@H](C)[C@@H](NO[C@@H]2O[C@H](C)[C@H]([C@H](O)C2)SC(=O)c2c(OC)c(OC)c(c(I)c2C)O[C@@H]2O[C@H]([C@@H]([C@H]([C@H]2O)OC)O)C)[C@H](O)[C@H]([C@@H]1O[C@@H]1c2ccccc2[C@@]2(C=3[C@@]1(SCC3)[C@H](C(C2)=O)NC(OC)=O)O)O[C@H]1C[C@@H]([C@H](CO1)NCC)OC