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Beta-Ergocryptinine

  • 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-Ergocryptinine

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

Names

  • Mycotoxin name: Beta-Ergocryptinine

  • First synonym: None

  • Synonyms: beta-Ergocryptinine,19467-61-9,beta-Ergokryptinine,UNII-142T1S7N8V,142T1S7N8V,(6aR,9S)-N-[(1S,2S,4R,7S)-7-[(2S)-butan-2-yl]-2-hydroxy-5,8-dioxo-4-propan-2-yl-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,Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(1-methylpropyl)-, (5'alpha(S),8alpha)-,.BETA.-ERGOCRYPTININE,.BETA.-ERGOKRYPTININE,.BETA.-ERGOCRYPTININE [MI],Q27251569,beta-Ergocryptinine beta-Ergocryptinine (5'a,10a)-12'-Hydroxy-2'-(1-methylethyl)-5'-[(1S)-1-methylpropyl]ergotaman-3',6',18-trione (ACI) Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(1-methylpropyl)-, [5'a(S),8a]- (ZCI) ss-Ergocryptinine (8CI) ss-Ergokrypti,ERGOTAMAN-3',6',18-TRIONE, 12'-HYDROXY-2'-(1-METHYLETHYL)-5'-((1S)-1-METHYLPROPYL)-, (5'.ALPHA.,10.ALPHA.)-,ERGOTAMAN-3',6',18-TRIONE, 12'-HYDROXY-2'-(1-METHYLETHYL)-5'-(1-METHYLPROPYL)-, (5'.ALPHA.(S),8.ALPHA.)-

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-NKIAMHPASA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C32H41N5O5

  • Molecular weight: 575.70

  • Monoisotopic mass: 575.31076943

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