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Substance Name: Trestatin A
RN: 71884-70-3
InChIKey: PYVAAPGPTLLDGV-AGKSRYJLSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C56-H94-N2-O40

Molecular Weight

  • 1435.3326
 
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Names and Synonyms

Name of Substance

  • Trestatin A

Synonyms

  • Ro 09-0183
  • Trestatin A

Systematic Name

  • alpha-D-Glucopyranoside, alpha-D-glucopyranosyl O-4,6-dideoxy-4-(((1S-(1-alpha,4-alpha,5-beta,6-alpha))-4-((4-O-(4,6-dideoxy-4-(((1S-(1-alpha,4-alpha,5-beta,6-alpha))-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl)amino)-alpha-D-glucopyranosyl)-alpha-D-glucopyranosyl)oxy)-5,6-dihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl)amino)-alpha-D-glucopyranosyl-(1-4)-O-alpha-D-glucopyranosyl-(1-4)-O-alpha-D-glucopyranosyl-(1-4)-

Registry Numbers

CAS Registry Number

  • 71884-70-3

System Generated Number

  • 0071884703

Structure Descriptors

InChI

1S/C56H94N2O40/c1-12-23(57-16-3-14(5-59)25(66)31(72)26(16)67)29(70)38(79)50(86-12)94-46-19(8-62)89-52(41(82)34(46)75)93-45-15(6-60)4-17(27(68)33(45)74)58-24-13(2)87-51(39(80)30(24)71)95-47-20(9-63)90-53(42(83)35(47)76)96-48-21(10-64)91-54(43(84)36(48)77)97-49-22(11-65)92-56(44(85)37(49)78)98-55-40(81)32(73)28(69)18(7-61)88-55/h3-4,12-13,16-85H,5-11H2,1-2H3/t12-,13-,16+,17+,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28-,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m1/s1

InChIKey

PYVAAPGPTLLDGV-AGKSRYJLSA-N

Smiles

C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@H]3[C@@H]([C@H]([C@H](C=C3CO)N[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)CO)CO)CO)C)O)O)CO)O)O)N[C@H]9C=C([C@H]([C@@H]([C@H]9O)O)O)CO

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD oral > 500mg/kg (500mg/kg)   Journal of Antibiotics. Vol. 36, Pg. 1157, 1983.