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Aureobasidin s4

  • Formula: C60H92N8O12

  • Molecular weight: 1117.40

  • Smiles: CCC(C)C1C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N2CCCC2C(=O)N1)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C(C)C)C)C(C)C(C)O)C(C)(C)O)C)CC(C)C)C(C)C)C

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Aureobasidin s4

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

  • Mycotoxin name: Aureobasidin s4

  • First synonym: Aureobasidin s4

  • Synonyms: Aureobasidin S4,153954-75-7,3,6-dibenzyl-24-butan-2-yl-12-(3-hydroxybutan-2-yl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-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)OC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N2CCCC2C(=O)N1)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C(C)C)C)C(C)C(C)O)C(C)(C)O)C)CC(C)C)C(C)C)C

  • Isomeric smiles: CCC(C)C1C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N2CCCC2C(=O)N1)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C(C)C)C)C(C)C(C)O)C(C)(C)O)C)CC(C)C)C(C)C)C

  • Inchi: InChI=1S/C60H92N8O12/c1-17-37(8)46-57(76)65(14)47(35(4)5)52(71)61-42(31-34(2)3)55(74)67(16)50(60(11,12)79)59(78)80-49(38(9)39(10)69)58(77)66(15)48(36(6)7)53(72)62-43(32-40-25-20-18-21-26-40)54(73)64(13)45(33-41-27-22-19-23-28-41)56(75)68-30-24-29-44(68)51(70)63-46/h18-23,25-28,34-39,42-50,69,79H,17,24,29-33H2,1-16H3,(H,61,71)(H,62,72)(H,63,70)

  • Inchikey: AUIRGWHYLWLLAZ-UHFFFAOYSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C60H92N8O12

  • Molecular weight: 1117.40

  • Monoisotopic mass: 1116.6834704

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