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Substance Name: Olean-12-en-29-amide, 3-((3-carboxy-1-oxo-2-propenyl)oxy)-N-(2-((3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hextriacontanonaenyl)thio)ethyl)-, monosodium salt, hydrate, (3-beta(Z),20-beta)-
RN: 118642-24-3
InChIKey: IGGLCKYMHBPGLM-MTXYXQJBSA-M

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C81-H126-N-O5-S.Na.H2-O

Molecular Weight

  • 1248.9444
 
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Names and Synonyms

  • Olean-12-en-29-amide, 3-((3-carboxy-1-oxo-2-propenyl)oxy)-N-(2-((3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hextriacontanonaenyl)thio)ethyl)-, monosodium salt, hydrate, (3-beta(Z),20-beta)-

Registry Numbers

CAS Registry Number

  • 118642-24-3

System Generated Number

  • 0118642243

Molecular Formulas

Molecular Formula

  • C81-H126-N-O5-S.Na.H2-O

Molecular Formula Fragments

  • C81-H126-N-O5-S
  • COMPONENT
  • H2-O
  • Na

Structure Descriptors

InChI

1S/C81H127NO5S.Na/c1-59(2)26-18-27-60(3)28-19-29-61(4)30-20-31-62(5)32-21-33-63(6)34-22-35-64(7)36-23-37-65(8)38-24-39-66(9)40-25-41-67(10)48-56-88-57-55-82-75(86)78(14)52-51-77(13)53-54-80(16)68(69(77)58-78)42-43-71-79(15)49-47-72(87-74(85)45-44-73(83)84)76(11,12)70(79)46-50-81(71,80)17;/h26,28,30,32,34,36,38,40,42,44-45,48,69-72H,18-25,27,29,31,33,35,37,39,41,43,46-47,49-58H2,1-17H3,(H,82,86)(H,83,84);/q;+1/p-1/b45-44+,60-28+,61-30+,62-32+,63-34+,64-36+,65-38+,66-40+,67-48+;/t69-,70?,71?,72+,77-,78-,79+,80-,81-;/m1./s1

InChIKey

IGGLCKYMHBPGLM-MTXYXQJBSA-M

Smiles

CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CSCCNC(=O)[C@@]1(CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)OC(=O)/C=C/C(=O)[O-])C)C)[C@H]2C1)C)C)C)/C)/C)/C)/C)/C)/C)/C)/C)C.[Na+]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 1gm/kg (1000mg/kg)   United States Patent Document. Vol. #4871740,