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Aureobasidin s1

  • Formula: C59H90N8O12S

  • Molecular weight: 1135.50

  • Smiles: CCC(C)C1C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N2CCCC2C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)O1)C(C)(C)O)C)CC(C)C)C(C)C)C)CCS(=O)C)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C(C)C)C

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Aureobasidin s1

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

  • Mycotoxin name: Aureobasidin s1

  • First synonym: Aureobasidin s1

  • Synonyms: Aureobasidin S1,153954-71-3,3,6-dibenzyl-12-butan-2-yl-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-24-(2-methylsulfinylethyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone

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Structure

  • Smiles: CCC(C)C1C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N2CCCC2C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)O1)C(C)(C)O)C)CC(C)C)C(C)C)C)CCS(=O)C)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C(C)C)C

  • Isomeric smiles: CCC(C)C1C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N2CCCC2C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)O1)C(C)(C)O)C)CC(C)C)C(C)C)C)CCS(=O)C)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C(C)C)C

  • Inchi: InChI=1S/C59H90N8O12S/c1-16-38(8)48-57(75)65(13)47(37(6)7)52(70)62-43(33-39-24-19-17-20-25-39)54(72)63(11)45(34-40-26-21-18-22-27-40)56(74)67-30-23-28-44(67)50(68)60-41(29-31-80(15)78)53(71)64(12)46(36(4)5)51(69)61-42(32-35(2)3)55(73)66(14)49(58(76)79-48)59(9,10)77/h17-22,24-27,35-38,41-49,77H,16,23,28-34H2,1-15H3,(H,60,68)(H,61,69)(H,62,70)

  • Inchikey: LWWLFVPYKYLVRJ-UHFFFAOYSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C59H90N8O12S

  • Molecular weight: 1135.50

  • Monoisotopic mass: 1134.63989151

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