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Substance Name: Cephabacin M4
RN: 99313-74-3
InChIKey: JBODJWJBIOEWBA-KPZHMRGNSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C41-H69-N11-O15-S

Molecular Weight

  • 988.1241
 
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Names and Synonyms

Results Name

  • Cephabacin M4

Synonym

  • Cephabacin M(sub 4)

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-ornithyl-L-valyl-L-ornithyl-, (6R-(6-alpha,7-alpha,7(R*)))-

Registry Numbers

CAS Registry Number

  • 99313-74-3

System Generated Number

  • 0099313743

Structure Descriptors

InChI

1S/C41H69N11O15S/c1-19(2)30(36(60)50-34(58)24(11-8-14-43)48-35(59)31(20(3)4)49-33(57)22(44)10-7-13-42)47-25(15-27(46)54)26(53)16-29(56)67-17-21-18-68-40-41(66-5,39(65)52(40)32(21)38(63)64)51-28(55)12-6-9-23(45)37(61)62/h19-20,22-26,30-31,40,47,53H,6-18,42-45H2,1-5H3,(H2,46,54)(H,48,59)(H,49,57)(H,51,55)(H,61,62)(H,63,64)(H,50,58,60)/t22-,23?,24-,25?,26?,30-,31-,40?,41?/m0/s1

InChIKey

JBODJWJBIOEWBA-KPZHMRGNSA-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)N)NC(CC(=O)N)C(CC(=O)OCC1=C(N2C(C(C2=O)(NC(=O)CCCC(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.