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Substance Name: Calicheamicin alpha 3
RN: 103716-13-8
InChIKey: LOIKQPQFDFXTOY-NYTHOTATSA-N

Molecular Formula

  • C47-H59-I-N2-O19-S4

Molecular Weight

  • 1211.1421
 
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Names and Synonyms

Results Name

  • Calicheamicin alpha 3

Synonym

  • Calicheamicin alpha 3

Systematic Name

  • Carbamic acid, (8-((4,6-dideoxy-4-(((2,6-dideoxy-4-S-(4-((6-deoxy-3-O-methyl-alpha-L-mannopyranosyl)oxy)-3-iodo-5,6-dimethoxy-2-methylbenzoyl)-4-thio-beta-D-ribo-hexopyranosyl)oxy)amino)-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, (1R-(1R*,4Z,8S*,13E))-

Registry Numbers

CAS Registry Number

  • 103716-13-8

System Generated Number

  • 0103716138

Structure Descriptors

InChI

1S/C47H59IN2O19S4/c1-20-29(38(60-5)41(62-7)39(31(20)48)68-45-37(56)40(61-6)34(53)22(3)66-45)43(57)72-42-23(4)64-28(18-25(42)51)69-50-32-21(2)65-44(36(55)35(32)54)67-27-14-12-10-11-13-16-47(59)19-26(52)33(49-46(58)63-8)30(27)24(47)15-17-71-73-70-9/h10-11,15,21-23,25,27-28,32,34-37,40,42,44-45,50-51,53-56,59H,17-19H2,1-9H3,(H,49,58)/b11-10-,24-15-/t21-,22+,23-,25+,27+,28+,32?,34+,35+,36-,37-,40-,42-,44+,45+,47+/m1/s1

InChIKey

LOIKQPQFDFXTOY-NYTHOTATSA-N

Smiles

Cc1c(c(c(c(c1I)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)OC)O)OC)OC)C(=O)S[C@@H]3[C@H](O[C@H](C[C@@H]3O)ONC4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@H]5C#C/C=C\C#C[C@@]\6(CC(=O)C(=C5/C6=C/CSSSC)NC(=O)OC)O)C)C