WHC is still in active development. Read this to understand our approach.
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isomerdesign

Ergometrine

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Ergometrine

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Ergonovine

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Ergometrine

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Ergometrinine

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Data

InChI: InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)

Synonyms: L-Lysergic-L(beta-hydroxyisopropylamide),9,10-Didehydro-N-(2-hydroxy-1-methylethyl)-6-methylergoline-8beta(S)-carboxamide,D-Lysergic acid-L-propanolamide, N-(1-(Hydroxymethyl)ethyl)-D-lysergamide,FT-0625687, Secometrin,AKOS024282585, Secacornin, D-Lysergic acid-L-propanolamide,Ergonovine,DSSTox_CID_26323,D07905,HSDB 4075,N-[(2S)-1-hydroxypropan-2-yl]-6-methyl-9,10-didehydroergoline-8beta-carboxamide, Ergoklinine,ERGONOVINE [HSDB],SMP1_000118, 9,10-Didehydro-N-(2-hydroxy-1-methylethyl)-6-methylergoline-8beta(S)-carboxamide,(6aR,9R)-N-[(2S)-1-hydroxypropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide, Ergotrate, Ergostetrine,[8beta(S)]-9,10-didehydro-N-(2-hydroxy-1-methylethyl)-6-methylergoline-8-carboxamide,Ergoline-8-beta-carboxamide, 9,10-didehydro-N-((S)-2-hydroxy-1-methylethyl)-6-methyl-,CAS-60-79-7, L-Lysergic-L(beta-hydroxyisopropylamide),Margonovine,Ergometrinum,ERGOMETRINE [WHO-DD], Ergometrin, Ergometrina [INN-Spanish],9,10-DIDEHYDRO-N-((S)-2-HYDROXY-1-METHYLETHYL)-6-METHYLERGOLINE-8.BETA.-CARBOXAMIDE,ERGOLINE-8-CARBOXAMIDE, 9,10-DIDEHYDRO-N-(2-HYDROXY-1-METHYLETHYL)-6-METHYL-, (8.BETA.(S))-,N-Hydroxyisopropyllysergamide,DSSTox_RID_81539,Lysergamide, N-((S)-2-hydroxy-1-methylethyl)-,DTXSID8046323,C07543, Ergometrine [INN:BAN],Ergometrina [INN-Spanish],Ergobasine, Margonovine,(4R,7R)-N-[(2S)-1-hydroxypropan-2-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide, N-(2-Hydroxy-1-methylethyl)-D(+)-lysergamide,Secometrin,SCHEMBL78181,N-(2-Hydroxy-1-methylethyl)-D(+)-lysergamide,9,10-Didehydro-N-(alpha-(hydroxymethyl)ethyl)-6-methylergoline-8-beta-carboxamide, [8beta(S)]-9,10-didehydro-N-(2-hydroxy-1-methylethyl)-6-methylergoline-8-carboxamide,Q424508,Ergometrine dried down 100 microg/mL,Ergostetrine, Ergometrine (INN),Ergometrine,ERGONOVINE [VANDF],Ergotrate Maleate,UNII-WH41D8433D, Ergometrinum,Ergometrine [INN:BAN], Neofemergen,D-Lysergic acid 1-hydroxymethylethylamide, N-[(2S)-1-hydroxypropan-2-yl]-6-methyl-9,10-didehydroergoline-8beta-carboxamide,Ergometrine (INN),(9R)-N-((S)-1-hydroxypropan-2-yl)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinoline-9-carboxamide,60-79-7,Tox21_112022,NCGC00017253-03,ERGOMETRINE [INN],Ergometrin, Ergotocine,(6aR,9R)-7-Methyl-4,6,6a,7,8,9-hexahydro-indolo[4,3-fg]quinoline-9-carboxylic acid ((S)-2-hydroxy-1-methyl-ethyl)-amide,BDBM50390991,EINECS 200-485-0,Ergoklinine,Ergotrate,GTPL148,DB01253, Ergometrina,CHEBI:4822,Secacornin,N-(2-Hydroxy-1-methylethyl)-D-(+)-lysergamide,Ergoline-8-carboxamide, 9,10-didehydro-N-(2-hydroxy-1-methylethyl)-6-methyl-, (8beta(S))-,N-(alpha-(Hydroxymethyl)ethyl)-D-lysergamide,N-(1-(Hydroxymethyl)ethyl)-D-lysergamide, Ergotrate Maleate, Ergobasine,ERGONOVINE [MI], Ergometrine, Lysergic acid propanolamide,CHEMBL119443,Ergometrina,WH41D8433D, Ergobasin, 9,10-Didehydro-N-(alpha-(hydroxymethyl)ethyl)-6-methylergoline-8-beta-carboxamide, D-Lysergic acid 1-hydroxymethylethylamide,Ergometrinum [INN-Latin],Lysergic acid propanolamide, N-(alpha-(Hydroxymethyl)ethyl)-D-lysergamide, Ergometrinum[INN-Latin],ZINC53174604,Ergotocine,DSSTox_GSID_46323,(6aR,9R)-N-((S)-1-hydroxypropan-2-yl)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinoline-9-carboxamide,ERGONOVINE,NCGC00163165-01,Basergin

Estimated data

Solubility: -2.421 (log(S) in mol/L prediction using SolTranNet)

Blood Brain Barrier Permeability: Yes (prediction using frontiersin.org)

Addictivity Prediction: 58.8% (prediction based on www.mdpi.com)

Similarities

The following is a set of comparisons to understand the properties of this compound. This is still higly experimental and is still under active development. Please refer to our series of blog posts to fully understand our approach and its limitations. This information is for informational purposes only and should not be construed as medical advice.