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Substance Name: Rifamycin B azepinide
RN: 13929-37-8
InChIKey: SQWTVQLBBWXVTK-XYRCNNSGSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C45-H60-N2-O13

Molecular Weight

  • 836.97
 
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Names and Synonyms

Results Name

  • Rifamycin B azepinide

Synonyms

  • 1-(((1,2-Dihydro-5,6,17,19,21-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-2,7-(epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-9-yl)oxy)acetyl)-1H-azepine 21-acetate
  • BRN 5418590
  • NCI 143-440
  • NSC 143440
  • Rifamycin B azepinide

Systematic Names

  • 1H-Azepine, 1-(((1,2-dihydro-5,6,17,19,21-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-2,7-(epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-9-yl)oxy)acetyl)-, 21-acetate
  • Azepine, hexahydro-1-(((1,2-dihydro-5,6,17,19,21-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-2,7-(epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-9-yl)oxy)acetyl)-, 21-acetate
  • Rifamycin, 4-O-(2-(hexahydro-1H-azepin-1-yl)-2-oxoethyl)- (9CI)

Registry Numbers

CAS Registry Number

  • 13929-37-8

System Generated Number

  • 0013929378

Structure Descriptors

InChI

1S/C45H60N2O13/c1-23-15-14-16-24(2)44(55)46-30-21-32(57-22-33(49)47-18-12-10-11-13-19-47)34-35(40(30)53)39(52)28(6)42-36(34)43(54)45(8,60-42)58-20-17-31(56-9)25(3)41(59-29(7)48)27(5)38(51)26(4)37(23)50/h14-17,20-21,23,25-27,31,37-38,41,50-53H,10-13,18-19,22H2,1-9H3,(H,46,55)/b15-14+,20-17+,24-16-

InChIKey

SQWTVQLBBWXVTK-XYRCNNSGSA-N

Smiles

c12cc(c3c4c(c(c(c3c2O)O)C)O[C@@](C)(C4=O)OC=C[C@@H](OC)[C@@H](C)[C@@H]([C@@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@@H](C)C=CC=C(C)C(N1)=O)O)OC(C)=O)OCC(=O)N1CCCCCC1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 220mg/kg (220mg/kg)   Journal of Medicinal Chemistry. Vol. 7, Pg. 596, 1964.