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Substance Name: Desertomycin B
RN: 121890-43-5
InChIKey: NMTGTXIJDSPVTD-GDYNJRKBSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C62-H111-N3-O21

Molecular Weight

  • 1234.5589
 
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Names and Synonyms

Synonym

  • Desertomycin B

Systematic Names

  • Desertomycin B
  • Guanidine, ((4R,5R)-5-((3E,7S,8R,9S,10S,13E,15S,16S,17E,19S,20R,21E,23S,24R,26S,28S,30S,31S,32R,33S,34R,36S,38S,39E,42S)-6,8,10,12,14,16,18,20,24,28,34,36-dodecahydroxy-21-(alpha-D-mannopyranosyloxy)-11,13,23,25,29,35,37,41-octamethyl-42-oxooxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl)-4-hydroxyhexyl)-

Registry Numbers

CAS Registry Number

  • 121890-43-5

System Generated Number

  • 0121890435

Structure Descriptors

InChI

1S/C62H111N3O21/c1-32-25-42(68)29-47(73)40(9)55(78)56(79)49(75)30-43(69)28-41(67)18-13-21-50(38(7)45(71)20-14-24-65-62(63)64)84-60(83)36(5)17-12-16-34(3)54(77)39(8)46(72)19-11-10-15-33(2)44(70)23-22-35(4)53(76)37(6)27-51(48(74)26-32)85-61-59(82)58(81)57(80)52(31-66)86-61/h10,13,15,17-18,22-23,27,32-35,38-59,61,66-82H,11-12,14,16,19-21,24-26,28-31H2,1-9H3,(H4,63,64,65)/b15-10+,18-13+,23-22+,36-17+,37-27+/t32-,33-,34-,35-,38+,39-,40-,41+,42-,43-,44-,45+,46-,47-,48+,49+,50-,51+,52+,53+,54+,55+,56-,57+,58-,59-,61-/m0/s1

InChIKey

NMTGTXIJDSPVTD-GDYNJRKBSA-N

Smiles

C[C@H]1CC/C=C(/C(=O)O[C@@H](C/C=C/[C@H](C[C@@H](C[C@H]([C@@H]([C@@H]([C@H]([C@H](C[C@H](C[C@@H](C[C@H]([C@@H](/C=C(/[C@@H]([C@H](/C=C/[C@@H]([C@H](/C=C/CC[C@@H]([C@@H]([C@@H]1O)C)O)C)O)C)O)\C)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)C)O)O)C)O)O)O)O)O)[C@H](C)[C@@H](CCCNC(=N)N)O)\C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD intraperitoneal > 20mg/kg (20mg/kg)   Journal of Antibiotics. Vol. 45, Pg. 1016, 1992.