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Substance Name: Antibiotic A 21978C2
RN: 74764-81-1
InChIKey: YSHHVIQRKLLKJS-HDCUDCHLSA-N

Classification Codes

  • Drug / Therapeutic Agent
  • Natural Product

Molecular Formula

  • C74-H105-N17-O26

Molecular Weight

  • 1648.7365
 
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Names and Synonyms

Results Name

  • Antibiotic A 21978C2

Synonyms

  • A-21978 C(sub 2)
  • Antibiotic A 21978C2

Systematic Names

  • Antibiotic A-21978 C2
  • Daptomycin, 1-(N-(10-methyl-1-oxoundecyl)-L-tryptophan)- (9CI)

Registry Numbers

CAS Registry Number

  • 74764-81-1

System Generated Number

  • 0074764811

Structure Descriptors

InChI

1S/C74H105N17O26/c1-36(2)17-10-8-6-7-9-11-23-55(95)83-46(26-40-32-78-44-21-15-13-18-41(40)44)68(110)86-47(28-54(77)94)69(111)88-50(31-61(104)105)70(112)91-63-39(5)117-74(116)51(27-53(93)42-19-12-14-20-43(42)76)89-73(115)62(37(3)25-58(98)99)90-71(113)52(35-92)84-57(97)33-79-65(107)48(29-59(100)101)85-64(106)38(4)81-67(109)49(30-60(102)103)87-66(108)45(22-16-24-75)82-56(96)34-80-72(63)114/h12-15,18-21,32,36-39,45-52,62-63,78,92H,6-11,16-17,22-31,33-35,75-76H2,1-5H3,(H2,77,94)(H,79,107)(H,80,114)(H,81,109)(H,82,96)(H,83,95)(H,84,97)(H,85,106)(H,86,110)(H,87,108)(H,88,111)(H,89,115)(H,90,113)(H,91,112)(H,98,99)(H,100,101)(H,102,103)(H,104,105)/t37-,38-,39-,45+,46+,47+,48+,49+,50+,51+,52-,62+,63+/m1/s1

InChIKey

YSHHVIQRKLLKJS-HDCUDCHLSA-N

Smiles

C[C@@H]1[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)CC(=O)c2ccccc2N)[C@H](C)CC(=O)O)CO)CC(=O)O)C)CC(=O)O)CCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](Cc3c[nH]c4c3cccc4)NC(=O)CCCCCCCCC(C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 175mg/kg (175mg/kg)   Journal of Antibiotics. Vol. 41, Pg. 1093, 1988.
mouse LD50 subcutaneous 175mg/kg (175mg/kg)   United States Patent Document. Vol. #4208403,
rat LD50 intravenous 204mg/kg (204mg/kg)   United States Patent Document. Vol. #4208403,