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Substance Name: 13-epi-Avm B1 hydrate
RN: 135681-09-3
InChIKey: JYKKIIBDKWKXOX-VQNPJSKLSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C48-H72-O14.H2-O

Molecular Weight

  • 873.0828
 
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Names and Synonyms

Results Name

  • 13-epi-Avm B1 hydrate

Synonyms

  • (13R)-5-O-Demethylavermectin A(sub 1a) hydrate
  • 13-epi-Avm B(sub 1) hydrate

Systematic Name

  • Avermectin A(sub 1a), 5-O-demethyl-, (13R)-, hydrate

Registry Numbers

CAS Registry Number

  • 135681-09-3

System Generated Number

  • 0135681093

Molecular Formulas

Molecular Formula

  • C48-H72-O14.H2-O

Molecular Formula Fragments

  • C48-H72-O14
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17,19,25-26,30-31,33-45,49-50,52H,11,16,18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42+,43+,44-,45+,47+,48+/m0/s1

InChIKey

JYKKIIBDKWKXOX-VQNPJSKLSA-N

Smiles

CC[C@H](C)[C@@H]1C(=CC[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 160mg/kg (160mg/kg)   Journal of Medicinal Chemistry. Vol. 35, Pg. 3873, 1992.