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Substance Name: Olean-12-en-29-amide, 3-((3-carboxy-1-oxo-2-propenyl)oxy)-N-(2-((3,7,11,15,19,23,27,31,35,39-decamethyl-2,6,10,14,18,22,26,30,34,38-tetracontadecaenyl)thio)ethyl)-11-oxo-, monosodium salt, hydrate, (3-beta(Z),20-beta)-
RN: 118642-30-1
InChIKey: GZNQLTFOUWOETE-CTQXUFNFSA-M

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C86-H132-N-O6-S.Na.H2-O

Molecular Weight

  • 1331.0458
 
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Names and Synonyms

  • Olean-12-en-29-amide, 3-((3-carboxy-1-oxo-2-propenyl)oxy)-N-(2-((3,7,11,15,19,23,27,31,35,39-decamethyl-2,6,10,14,18,22,26,30,34,38-tetracontadecaenyl)thio)ethyl)-11-oxo-, monosodium salt, hydrate, (3-beta(Z),20-beta)-

Registry Numbers

CAS Registry Number

  • 118642-30-1

System Generated Number

  • 0118642301

Molecular Formulas

Molecular Formula

  • C86-H132-N-O6-S.Na.H2-O

Molecular Formula Fragments

  • C86-H132-N-O6-S
  • COMPONENT
  • H2-O
  • Na

Structure Descriptors

InChI

1S/C86H133NO6S.Na/c1-62(2)28-19-29-63(3)30-20-31-64(4)32-21-33-65(5)34-22-35-66(6)36-23-37-67(7)38-24-39-68(8)40-25-41-69(9)42-26-43-70(10)44-27-45-71(11)50-58-94-59-57-87-80(92)83(15)54-53-82(14)55-56-85(17)72(73(82)61-83)60-74(88)79-84(16)51-49-76(93-78(91)47-46-77(89)90)81(12,13)75(84)48-52-86(79,85)18;/h28,30,32,34,36,38,40,42,44,46-47,50,60,73,75-76,79H,19-27,29,31,33,35,37,39,41,43,45,48-49,51-59,61H2,1-18H3,(H,87,92)(H,89,90);/q;+1/p-1/b47-46+,63-30+,64-32+,65-34+,66-36+,67-38+,68-40+,69-42+,70-44+,71-50+;/t73-,75?,76+,79?,82-,83-,84+,85-,86-;/m1./s1

InChIKey

GZNQLTFOUWOETE-CTQXUFNFSA-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/CC/C(=C/CSCCNC(=O)[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC(=O)C4[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)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,