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5'-epi-beta-ergocryptine

  • Formula: C32H41N5O5

  • Molecular weight: 575.70

  • Smiles: CCC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

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5'-epi-beta-ergocryptine

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

  • Mycotoxin name: 5'-epi-beta-ergocryptine

  • First synonym: 97415-41-3

  • Synonyms: 97415-41-3,5'-epi-beta-Ergocryptine,DTXSID10913930,N-[5-(Butan-2-yl)-10b-hydroxy-3,6-dioxo-2-(propan-2-yl)octahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-6-methyl-9,10-didehydroergoline-8-carboximidic acid

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Structure

  • Smiles: CCC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

  • Isomeric smiles: CCC(C)C1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

  • Inchi: InChI=1S/C32H41N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,13,15,17-18,20,24-25,27,33,41H,6,8,11-12,14,16H2,1-5H3,(H,34,38)/t18?,20-,24-,25+,27?,31-,32+/m1/s1

  • Inchikey: YYWXOXLDOMRDHW-NRPQWYGASA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C32H41N5O5

  • Molecular weight: 575.70

  • Monoisotopic mass: 575.31076943

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