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Substance Name: Trioxacarcin B
RN: 81534-36-3
InChIKey: CQJDAANTQZISCH-HTEYAJGQSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C42-H54-O21

Molecular Weight

  • 894.8676
 
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Names and Synonyms

Synonyms

  • Antibiotic DC 45B1
  • DC-45-B1
  • Trioxacarcin A, 14,17-deepoxy-14,17-dihydroxy-

Systematic Name

  • Trioxacarcin B

Registry Numbers

CAS Registry Number

  • 81534-36-3

System Generated Number

  • 0081534363

Structure Descriptors

InChI

1S/C42H54O21/c1-15-10-20-27(31(49)29-28(32(20)53-7)22(11-21(46)30(29)48)59-25-13-38(6,50)35(16(2)56-25)58-19(5)45)33-26(15)34-36-41(61-33,39(51,14-43)42(62-34,63-36)37(54-8)55-9)60-24-12-23(47)40(52,17(3)44)18(4)57-24/h10,16,18,21-25,34-37,43,46-47,49-52H,11-14H2,1-9H3/t16-,18-,21?,22?,23+,24-,25-,34?,35+,36?,38+,39?,40+,41?,42?/m0/s1

InChIKey

CQJDAANTQZISCH-HTEYAJGQSA-N

Smiles

Cc1cc2c(c(c3c(c2OC)C(CC(C3=O)O)O[C@H]4C[C@@]([C@@H]([C@@H](O4)C)OC(=O)C)(C)O)O)c5c1C6C7C(O5)(C(C(O6)(O7)C(OC)OC)(CO)O)O[C@H]8C[C@H]([C@]([C@@H](O8)C)(C(=O)C)O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 100mg/kg (100mg/kg)   Journal of Antibiotics. Vol. 34, Pg. 1519, 1981.