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Substance Name: Cephabacin M5
RN: 99332-95-3
InChIKey: NICQMWMVZVYVQB-FXCQEVDKSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C44-H74-N12-O17-S

Molecular Weight

  • 1075.2016
 
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Names and Synonyms

Results Name

  • Cephabacin M5

Synonym

  • Cephabacin M(sub 5)

Systematic Name

  • L-Valinamide, N-(4-((7-((5-amino-5-carboxy-1-oxopentyl)amino)-2-carboxy-7-methoxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methoxy)-1-(2-amino-2-oxoethyl)-2-hydroxy-4-oxobutyl)-L-seryl-L-ornithyl-L-valyl-L-ornithyl-, (6R-(6-alpha,7-alpha,7(R*)))-

Registry Numbers

CAS Registry Number

  • 99332-95-3

System Generated Number

  • 0099332953

Structure Descriptors

InChI

1S/C44H74N12O17S/c1-20(2)32(39(66)54-37(64)26(11-8-14-46)52-38(65)33(21(3)4)53-36(63)25(10-7-13-45)51-35(62)24(48)17-57)50-27(15-29(49)59)28(58)16-31(61)73-18-22-19-74-43-44(72-5,42(71)56(43)34(22)41(69)70)55-30(60)12-6-9-23(47)40(67)68/h20-21,23-28,32-33,43,50,57-58H,6-19,45-48H2,1-5H3,(H2,49,59)(H,51,62)(H,52,65)(H,53,63)(H,55,60)(H,67,68)(H,69,70)(H,54,64,66)/t23-,24+,25+,26+,27?,28?,32+,33+,43-,44+/m1/s1

InChIKey

NICQMWMVZVYVQB-FXCQEVDKSA-N

Smiles

CC(C)[C@@H](C(=O)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](CO)N)NC(CC(=O)N)C(CC(=O)OCC1=C(N2[C@@H]([C@@](C2=O)(NC(=O)CCC[C@H](C(=O)O)N)OC)SC1)C(=O)O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous > 1gm/kg (1000mg/kg)   Journal of Antibiotics. Vol. 38, Pg. 1152, 1985.