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Substance Name: Trestatin C
RN: 71892-68-7
InChIKey: OBZZPMPQQQMTMK-FPAWZWHZSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C75-H125-N3-O52

Molecular Weight

  • 1900.7815
 
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Names and Synonyms

Synonym

  • Ro 09-0185

Systematic Name

  • Trestatin C

Registry Numbers

CAS Registry Number

  • 71892-68-7

System Generated Number

  • 0071892687

Structure Descriptors

InChI

1S/C75H125N3O52/c1-16-31(76-22-4-19(7-79)34(88)42(96)35(22)89)39(93)51(105)67(114-16)125-62-26(11-83)118-70(55(109)46(62)100)123-60-20(8-80)5-23(36(90)44(60)98)77-32-17(2)115-68(52(106)40(32)94)126-63-27(12-84)119-71(56(110)47(63)101)124-61-21(9-81)6-24(37(91)45(61)99)78-33-18(3)116-69(53(107)41(33)95)127-64-28(13-85)120-72(57(111)48(64)102)128-65-29(14-86)121-73(58(112)49(65)103)129-66-30(15-87)122-75(59(113)50(66)104)130-74-54(108)43(97)38(92)25(10-82)117-74/h4-6,16-18,22-113H,7-15H2,1-3H3/t16-,17-,18-,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-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m1/s1

InChIKey

OBZZPMPQQQMTMK-FPAWZWHZSA-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](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)CO)CO)O)O)N[C@H]6C=C([C@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C)NC9C=C([C@H]([C@@H]([C@H]9O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C)NC1C=C([C@H]([C@@H]([C@H]1O)O)O)CO)O)O)O)O)CO)O)O)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.