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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

  • Type: Ergot alkaloid

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Beta-ergocryptine

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

  • Mycotoxin name: Beta-ergocryptine

  • First synonym: Beta-ergocryptine

  • Synonyms: beta-Ergocryptine,UNII-6ZAY944SI4,6ZAY944SI4,20315-46-2,5'alpha(S)-sec-Butyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione,EINECS 243-728-6,SCHEMBL259942,ZINC59213491,C20590,Q27265772,UNII-2J09Y26C6I component YYWXOXLDOMRDHW-SDMXVIBFSA-N

Identifiers / External links

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: CC[C@H](C)[C@H]1C(=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-/m0/s1

  • Inchikey: YYWXOXLDOMRDHW-SDMXVIBFSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C32H41N5O5

  • Molecular weight: 575.70

  • Monoisotopic mass: 575.31076943

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