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Substance Name: Olean-12-en-29-amide, 3-((2-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)-, monosodium salt, hydrate, (3-beta(Z),20-beta)-
RN: 118642-25-4
InChIKey: BVBFSZHQOJZGBG-DQFFLISJSA-M

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C86-H134-N-O5-S.Na.H2-O

Molecular Weight

  • 1317.0626
 
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Names and Synonyms

  • Olean-12-en-29-amide, 3-((2-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)-, monosodium salt, hydrate, (3-beta(Z),20-beta)-

Registry Numbers

CAS Registry Number

  • 118642-25-4

System Generated Number

  • 0118642254

Molecular Formulas

Molecular Formula

  • C86-H134-N-O5-S.Na.H2-O

Molecular Formula Fragments

  • C86-H134-N-O5-S
  • COMPONENT
  • H2-O
  • Na

Structure Descriptors

InChI

1S/C86H135NO5S.Na/c1-63(2)28-19-29-64(3)30-20-31-65(4)32-21-33-66(5)34-22-35-67(6)36-23-37-68(7)38-24-39-69(8)40-25-41-70(9)42-26-43-71(10)44-27-45-72(11)52-60-93-61-59-87-80(91)83(15)56-55-82(14)57-58-85(17)73(74(82)62-83)46-47-76-84(16)53-51-77(92-79(90)49-48-78(88)89)81(12,13)75(84)50-54-86(76,85)18;/h28,30,32,34,36,38,40,42,44,46,48-49,52,74-77H,19-27,29,31,33,35,37,39,41,43,45,47,50-51,53-62H2,1-18H3,(H,87,91)(H,88,89);/q;+1/p-1/b49-48+,64-30+,65-32+,66-34+,67-36+,68-38+,69-40+,70-42+,71-44+,72-52+;/t74-,75?,76?,77+,82-,83-,84+,85-,86-;/m1./s1

InChIKey

BVBFSZHQOJZGBG-DQFFLISJSA-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(=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)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,