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Substance Name: Racemomycin B, sulfate (salt), hydrate (2:5:10)
RN: 11098-75-2
InChIKey: KQFZJXBLEJMXSP-NGNMQSJZSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C31-H58-N12-O10.5/2H2-S-O4.5H2-O

Molecular Weight

  • 2008.14
 
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Names and Synonyms

Synonym

  • Racemomycin B sulfate hydrate (2:5:10)

Systematic Name

  • Racemomycin B, sulfate (salt), hydrate (2:5:10)

Registry Numbers

CAS Registry Number

  • 11098-75-2

System Generated Number

  • 0011098752

Molecular Formulas

Molecular Formula

  • C31-H58-N12-O10.5/2H2-S-O4.5H2-O

Molecular Formula Fragments

  • C31-H58-N12-O10
  • COMPONENT
  • H2-O
  • H2-S-O4

Structure Descriptors

InChI

1S/2C31H58N12O10.5H2O4S/c2*32-7-1-4-15(33)10-20(46)37-8-2-5-16(34)11-21(47)38-9-3-6-17(35)12-22(48)40-25-26(49)27(53-30(36)51)19(14-44)52-29(25)43-31-41-23-18(45)13-39-28(50)24(23)42-31;5*1-5(2,3)4/h2*13,15-19,23-27,29,31,41-45,49H,1-12,14,32-35H2,(H2,36,51)(H,37,46)(H,38,47)(H,40,48);5*(H2,1,2,3,4)/t2*15?,16?,17?,18-,19-,23+,24-,25-,26+,27+,29-,31-;;;;;/m11...../s1

InChIKey

KQFZJXBLEJMXSP-NGNMQSJZSA-N

Smiles

C1([C@H]2[C@H]([C@@H](C=N1)O)N[C@H](N[C@H]1[C@H](NC(C[C@@H](CCCNC(C[C@@H](CCCNC(C[C@@H](CCCN)N)=O)N)=O)N)=O)[C@H](O)[C@@H](OC(=O)N)[C@H](O1)CO)N2)=O.OS(=O)(=O)O.C1([C@H]2[C@H]([C@H](O)C=N1)N[C@H](N[C@H]1[C@@H]([C@H](O)[C@@H](OC(=O)N)[C@H](O1)CO)NC(C[C@@H](CCCNC(C[C@@H](CCCNC(C[C@@H](CCCN)N)=O)N)=O)N)=O)N2)=O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 10mg/kg (10mg/kg)   Chemical and Pharmaceutical Bulletin. Vol. 19, Pg. 1627, 1971.