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Substance Name: Duocarmycin B1
RN: 124325-93-5
InChIKey: SUWUAMDOMCWKCL-GWQKEKGPSA-N

Note

  • From Streptomyces sp. DO-89.

Molecular Formula

  • C26-H26-Br-N3-O8

Molecular Weight

  • 588.4084
 
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Names and Synonyms

Name of Substance

  • Duocarmycin B1

Synonym

  • Duocarmycin B1

Systematic Name

  • 1H-Pyrrolo(3,2-f)quinoline-2-carboxylic acid, 8-bromo-2,3,6,7,8,9-hexahydro-4-hydroxy-2-methyl-1-oxo-6-((5,6,7-trimethoxy-1H-indol-2-yl)carbonyl)-, methyl ester, (2R-trans)-

Registry Numbers

CAS Registry Number

  • 124325-93-5

System Generated Number

  • 0124325935

Structure Descriptors

InChI

1S/C26H26BrN3O8/c1-26(25(34)38-5)23(32)18-13-8-12(27)10-30(15(13)9-16(31)20(18)29-26)24(33)14-6-11-7-17(35-2)21(36-3)22(37-4)19(11)28-14/h6-7,9,12,28-29,31H,8,10H2,1-5H3/t12-,26+/m0/s1

InChIKey

SUWUAMDOMCWKCL-GWQKEKGPSA-N

Smiles

N1(C[C@H](Cc2c3c(c(cc12)O)N[C@](C3=O)(C(=O)OC)C)Br)C(=O)c1[nH]c2c(c1)cc(c(c2OC)OC)OC