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Ergostinine

  • Formula: C34H37N5O5

  • Molecular weight: 595.70

  • Smiles: CCC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)(C)C4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C

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Ergostinine

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

Names

  • Mycotoxin name: Ergostinine

  • First synonym: Ergostinine

  • Synonyms: Ergostinine,3268-95-9,(6aR)-N-[(1R,2S,4R,7S)-4-ethyl-2-hydroxy-7-methyl-5,8-dioxo-7-phenyl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide,DTXSID70954369,Ergotaman-3',6',8-trione, 2'-ethyl-12'-hydroxy-5'-(phenylmethyl)-, (5'alpha,8alpha)-,N-(2-Ethyl-10b-hydroxy-5-methyl-3,6-dioxo-5-phenyloctahydro-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: CCC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)(C)C4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C

  • Isomeric smiles: CC[C@@]1(C(=O)N2[C@@](C(=O)N3CCC[C@@H]3[C@@]2(O1)O)(C)C4=CC=CC=C4)NC(=O)C5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C

  • Inchi: InChI=1S/C34H37N5O5/c1-4-33(36-29(40)21-16-24-23-12-8-13-25-28(23)20(18-35-25)17-26(24)37(3)19-21)31(42)39-32(2,22-10-6-5-7-11-22)30(41)38-15-9-14-27(38)34(39,43)44-33/h5-8,10-13,16,18,21,26-27,35,43H,4,9,14-15,17,19H2,1-3H3,(H,36,40)/t21?,26-,27-,32+,33-,34+/m1/s1

  • Inchikey: QBIXIEJSLOJATM-ZQYQIBHZSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C34H37N5O5

  • Molecular weight: 595.70

  • Monoisotopic mass: 595.2794693

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