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Substance Name: Benanomicin B hydrochloride
RN: 116299-57-1
InChIKey: HMCCLOWXTHVZDD-GVWCPSFLSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C39-H42-N2-O18.Cl-H

Molecular Weight

  • 863.2177
 
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Names and Synonyms

Results Name

  • Benanomicin B hydrochloride

Synonyms

  • Benanomicin B HCl
  • Benanomicin B hydrochloride

Systematic Name

  • D-Alanine, N-((5-((4-amino-4,6-dideoxy-3-O-beta-D-xylopyranosyl-beta-D-galactopyranosyl)oxy)-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo(a)naphthacen-2-yl)carbonyl)-, monohydrochloride, (5S-trans)-

Registry Numbers

CAS Registry Number

  • 116299-57-1

System Generated Number

  • 0116299571

Molecular Formulas

Molecular Formula

  • C39-H42-N2-O18.Cl-H

Molecular Formula Fragments

  • C39-H42-N2-O18
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C39H42N2O18.ClH/c1-10-5-17-23(30(48)20(10)36(52)41-11(2)37(53)54)22-15(8-16-24(31(22)49)27(45)14-6-13(55-4)7-18(42)21(14)26(16)44)28(46)34(17)58-39-33(51)35(25(40)12(3)57-39)59-38-32(50)29(47)19(43)9-56-38;/h5-8,11-12,19,25,28-29,32-35,38-39,42-43,46-51H,9,40H2,1-4H3,(H,41,52)(H,53,54);1H/t11-,12-,19-,25+,28+,29+,32-,33-,34+,35+,38+,39+;/m1./s1

InChIKey

HMCCLOWXTHVZDD-GVWCPSFLSA-N

Smiles

Cc1cc2c(c(c1C(=O)N[C@H](C)C(=O)O)O)-c3c(cc4c(c3O)C(=O)c5cc(cc(c5C4=O)O)OC)[C@@H]([C@H]2O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)N)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O.Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 150mg/kg (150mg/kg)   Journal of Antibiotics. Vol. 44, Pg. 1228, 1991.