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Ergobutine

  • Formula: C29H35N5O5

  • Molecular weight: 533.60

  • Smiles: CCC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(CC)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

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Ergobutine

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

  • Mycotoxin name: Ergobutine

  • First synonym: 82564-35-0

  • Synonyms: 82564-35-0,Ergobutine,Ergotaman-3',6',18-trione, 2',5'-diethyl-12'-hydroxy-, (5'alpha)-,DTXSID801002788,N-(2,5-Diethyl-10b-hydroxy-3,6-dioxooctahydro-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: CCC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(CC)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

  • Isomeric smiles: CC[C@@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(CC)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

  • Inchi: InChI=1S/C29H35N5O5/c1-4-21-26(36)33-11-7-10-23(33)29(38)34(21)27(37)28(5-2,39-29)31-25(35)17-12-19-18-8-6-9-20-24(18)16(14-30-20)13-22(19)32(3)15-17/h6,8-9,12,14,17,21-23,30,38H,4-5,7,10-11,13,15H2,1-3H3,(H,31,35)/t17-,21-,22-,23+,28-,29+/m1/s1

  • Inchikey: NNUSZQKLCHDFJJ-AGQONSIYSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C29H35N5O5

  • Molecular weight: 533.60

  • Monoisotopic mass: 533.26381923

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