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Beta-sitosteryl stearate

  • Formula: C47H84O2

  • Molecular weight: 681.20

  • Smiles: CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCC(CC)C(C)C)C)C

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Beta-sitosteryl stearate

Names
Structural Information
Physico-chemical Properties
ADME
Toxicity
Medical Chemistry
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Names

  • Mycotoxin name: Beta-sitosteryl stearate

  • First synonym: Beta-sitosteryl stearate

  • Synonyms: beta-Sitosteryl stearate,18:0 Sitosteryl ester,Stigmast-5-en-3-ol, octadecanoate, (3beta)-,UNII-923PUN8451,Stigmast-5-en-3beta-yl octadecanoate,923PUN8451,34137-25-2,beta-Sitosterol stearate,DTXSID50187719,LMST01020048,Q27896628,UNII-233VSF903M component ZXGIHLGVUYXAEI-QXKOIZLYSA-N

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Structure

  • Smiles: CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCC(CC)C(C)C)C)C

  • Isomeric smiles: CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CC[C@@H](CC)C(C)C)C)C

  • Inchi: InChI=1S/C47H84O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-45(48)49-40-31-33-46(6)39(35-40)27-28-41-43-30-29-42(47(43,7)34-32-44(41)46)37(5)25-26-38(9-2)36(3)4/h27,36-38,40-44H,8-26,28-35H2,1-7H3/t37-,38-,40+,41+,42-,43+,44+,46+,47-/m1/s1

  • Inchikey: ZXGIHLGVUYXAEI-QXKOIZLYSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C47H84O2

  • Molecular weight: 681.20

  • Monoisotopic mass: 680.64713192

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