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isomerdesign

12′-Hydroxy-2′-methy...

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Data

InChI: InChI=1S/C29H35N5O5/c1-15(2)24-26(36)33-10-6-9-22(33)29(38)34(24)27(37)28(3,39-29)31-25(35)17-11-19-18-7-5-8-20-23(18)16(13-30-20)12-21(19)32(4)14-17/h5,7-8,11,13,15,17,21-22,24,30,38H,6,9-10,12,14H2,1-4H3,(H,31,35)

Synonyms: 12′-Hydroxy-2′-methyl-3′,6′,18-trioxo-5′α-(propan-2-yl)ergotaman,(6aR,9R)-N-[(2R,5S,10aS,10bS)-10b-Hydroxy-2-methyl-3,6-dioxo-5-(propan-2-yl)octahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinoline-9-carboxamide,(5′α)-12′-Hydroxy-2′-methyl-3′,6′,18-trioxo-5′-(propan-2-yl)ergotaman

Estimated data

Solubility: -3.817 (log(S) in mol/L prediction using SolTranNet)

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

Addictivity Prediction: 10.0% (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.