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Substance Name: Calicheamicin T
RN: 142518-72-7
InChIKey: VEFPOVNUQXCEDD-DKGFZUBBSA-N

Note

  • Calicheamicin derivative that lacks the B-C-D rings of the carbohydrate tail of calicheamicin gamma(1); almost identical to esperamicin D; cleaves DNA in double-stranded fashion & nonselectively.

Molecular Formula

  • C32-H43-N3-O11-S3

Molecular Weight

  • 741.8997
 
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Names and Synonyms

Name of Substance

  • Calicheamicin T

Synonym

  • Methyl (1S-(1R*,4Z,8S*,13E))-(8-((4,6-dideoxy-2-O-(2,4-dideoxy-4-(ethylamino)-3-O-methyl-alpha-L-threo-pentopyranosyl)-4-(hydroxyamino)-beta-D-glucopyranosyl)oxy)-1-hydroxy-13-(2-(methyltrithio)ethylidene)-11-oxobicyclo(7.3.1)trideca-4,9-diene-2,6-diyn-10-yl)carbamate

Systematic Name

  • Carbamic acid, (8-((4,6-dideoxy-2-O-(2,4-dideoxy-4-(ethylamino)-3-O-methyl-alpha-L-threo-pentopyranosyl)-4-(hydroxyamino)-beta-D-glucopyranosyl)oxy)-1-hydroxy-13-(2-(methyltrithio)ethylidene)-11-oxobicyclo(7.3.1)trideca-4,9-diene-2,6-diyn-10-yl)-, methyl ester, (1S-(1R*,4Z,8S*,13E))-

Registry Numbers

CAS Registry Number

  • 142518-72-7

System Generated Number

  • 0142518727

Structure Descriptors

InChI

1S/C32H43N3O11S3/c1-6-33-20-17-43-24(15-23(20)41-3)46-29-28(37)26(35-40)18(2)44-30(29)45-22-11-9-7-8-10-13-32(39)16-21(36)27(34-31(38)42-4)25(22)19(32)12-14-48-49-47-5/h7-8,12,18,20,22-24,26,28-30,33,35,37,39-40H,6,14-17H2,1-5H3,(H,34,38)/b8-7-,19-12+/t18-,20+,22+,23+,24+,26-,28+,29-,30+,32-/m1/s1

InChIKey

VEFPOVNUQXCEDD-DKGFZUBBSA-N

Smiles

CCN[C@H]1CO[C@H](C[C@@H]1OC)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C#C/C=C\C#C[C@]\4(CC(=O)C(=C3/C4=C\CSSSC)NC(=O)OC)O)C)NO)O