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Substance Name: Oletetrin
RN: 8048-44-0
InChIKey: BFVCTLHWFLIZDI-NSRXWMACSA-K

Molecular Formula

  • C35-H61-N-O12.C22-H24-N2-O8.H3-O4-P

Molecular Weight

  • 1227.27
 
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Names and Synonyms

Name of Substance

  • Oletetrin

Systematic Name

  • Oleandomycin, phosphate (1:1) (salt), mixt. with (4S-(4alpha,4aalpha,5aalpha,6beta,12aalpha))-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide

Registry Numbers

CAS Registry Number

  • 8048-44-0

System Generated Number

  • 0008048440

Molecular Formulas

Molecular Formula

  • C35-H61-N-O12.C22-H24-N2-O8.H3-O4-P

Molecular Formula Fragments

  • C22-H24-N2-O8
  • C35-H61-N-O12
  • COMPONENT
  • H3-O4-P

Structure Descriptors

InChI

1S/C35H61NO12.C22H24N2O8.H3O4P/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34;1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;1-5(2,3)4/h16-31,34,37-39H,12-15H2,1-11H3;4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30);(H3,1,2,3,4)/p-3/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,34-,35+;9-,10-,15-,21+,22-;/m00./s1

InChIKey

BFVCTLHWFLIZDI-NSRXWMACSA-K

Smiles

C1([C@@]2(C(=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@H]2[C@H](N(C)C)C(O)=C1C(=O)N)O)O)=O.P(=O)([O-])([O-])[O-].O1[C@H]([C@@H]([C@H](C[C@@H]1O[C@@H]1[C@H](C(O[C@@H]([C@@H]([C@@H]([C@H](C([C@@]2(OC2)C[C@@H]([C@@H]([C@H]1C)O[C@@H]1O[C@@H](C[C@@H]([C@H]1O)N(C)C)C)C)=O)C)O)C)C)=O)C)OC)O)C