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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-tetramethyl-2,6,10,14-hexadecatetraenyl)thio)ethyl)-, sodium salt, hydrate, (3-beta(Z),20-beta)- (3:3:2)
RN: 118642-23-2
InChIKey: RIXJRHYZFSNUIA-UCMUYRSDSA-M

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C56-H86-N-O5-S.Na.2/3H2-O

Molecular Weight

  • 908.3534
 
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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-tetramethyl-2,6,10,14-hexadecatetraenyl)thio)ethyl)-, sodium salt, hydrate, (3-beta(Z),20-beta)- (3:3:2)

Registry Numbers

CAS Registry Number

  • 118642-23-2

System Generated Number

  • 0118642232

Molecular Formulas

Molecular Formula

  • C56-H86-N-O5-S.Na.2/3H2-O

Molecular Formula Fragments

  • C56-H86-N-O5-S
  • COMPONENT
  • H2-O
  • Na

Structure Descriptors

InChI

1S/C56H87NO5S.Na/c1-39(2)16-13-17-40(3)18-14-19-41(4)20-15-21-42(5)28-36-63-37-35-57-50(61)53(9)32-31-52(8)33-34-55(11)43(44(52)38-53)22-23-46-54(10)29-27-47(62-49(60)25-24-48(58)59)51(6,7)45(54)26-30-56(46,55)12;/h16,18,20,22,24-25,28,44-47H,13-15,17,19,21,23,26-27,29-38H2,1-12H3,(H,57,61)(H,58,59);/q;+1/p-1/b25-24+,40-18+,41-20+,42-28+;/t44-,45?,46?,47+,52-,53-,54+,55-,56-;/m1./s1

InChIKey

RIXJRHYZFSNUIA-UCMUYRSDSA-M

Smiles

CC(=CCC/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.[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,