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Substance Name: Siomycin A, mono(hydrogen hexanedioate) (ester), monosodium salt, heptahydrate
RN: 79300-38-2
InChIKey: YJFCHYICNLPRGQ-HIJAKYHCSA-M

Molecular Formula

  • C77-N19-O21-S5.Na.7H2-O

Molecular Weight

  • 1798.9742
 
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Names and Synonyms

Synonym

  • Siomycin A hemiadipate-II sodium heptahydrate

Systematic Name

  • Siomycin A, mono(hydrogen hexanedioate) (ester), monosodium salt, heptahydrate

Registry Numbers

CAS Registry Number

  • 79300-38-2

System Generated Number

  • 0079300382

Molecular Formulas

Molecular Formula

  • C77-N19-O21-S5.Na.7H2-O

Molecular Formula Fragments

  • C77-N19-O21-S5
  • COMPONENT
  • H2-O
  • Na

Structure Descriptors

InChI

1S/C77H89N19O21S5.Na/c1-14-41-70-89-48(26-118-70)67(111)95-58(76(13,115)38(12)98)73-91-47(27-121-73)65(109)94-54-37(11)117-74(114)44-23-40(36(10)116-51(101)18-16-15-17-50(99)100)39-19-20-42(56(102)55(39)85-44)84-52(29(2)3)68(112)83-33(7)62(106)80-31(5)61(105)81-34(8)63(107)96-77(75-92-49(28-122-75)66(110)93-53(35(9)97)69(113)87-41)22-21-43(86-57(77)45-24-120-72(54)88-45)71-90-46(25-119-71)64(108)82-32(6)60(104)79-30(4)59(78)103;/h14,19-20,23-25,27-29,34-38,42,48,52-54,56-58,84,97-98,102,115H,4-7,15-18,21-22,26H2,1-3,8-13H3,(H2,78,103)(H,79,104)(H,80,106)(H,81,105)(H,82,108)(H,83,112)(H,87,113)(H,93,110)(H,94,109)(H,95,111)(H,96,107)(H,99,100);/q;+1/p-1/b41-14+;

InChIKey

YJFCHYICNLPRGQ-HIJAKYHCSA-M

Smiles

C/C=C/1\C2=NC(CS2)C(=O)NC(c3nc(cs3)C(=O)NC4c5nc(cs5)C6C(CCC(=N6)c7nc(cs7)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)(c8nc(cs8)C(=O)NC(C(=O)N1)C(C)O)NC(=O)C(NC(=O)C(=C)NC(=O)C(=C)NC(=O)C(NC9C=Cc1c(cc(nc1C9O)C(=O)OC4C)C(C)OC(=O)CCCCC(=O)[O-])C(C)C)C)C(C)(C(C)O)O.[Na+]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD oral > 500mg/kg (500mg/kg)   Journal of Antibiotics. Vol. 34, Pg. 800, 1981.
mouse LD subcutaneous > 500mg/kg (500mg/kg)   Journal of Antibiotics. Vol. 34, Pg. 800, 1981.
mouse LD50 intraperitoneal 200mg/kg (200mg/kg)   Journal of Antibiotics. Vol. 34, Pg. 800, 1981.
mouse LD50 intravenous 50mg/kg (50mg/kg)   Journal of Antibiotics. Vol. 34, Pg. 800, 1981.