5′α-Benzyl-12′-hydro...
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Ergocristine
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Data
InChI: InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)
Synonymes: Lopac0_000514,4-25-00-00966 (Beilstein Handbook Reference),Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'.alpha.)-,491D4F3D-1B0B-4E0A-8AB0-0C759A3E8E26,DEA Code 8612,(6aR,9R)-N-((2R,5S,10aS,10bS)-5-benzyl-10b-hydroxy-2-isopropyl-3,6-dioxooctahydro-2H-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,CHEBI:4821,Q5385810,C09164,ERGOCRISTINE [WHO-DD],SR-01000075383-1,Ergocrystine,HSDB 8380,Ergotaman-3',6',18-trione,12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'a)-,5'alpha-benzyl-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)ergotaman,BRN 0079046,NSC-93743,MLS000069350,EU-0100514,(5'alpha)-12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)ergotaman-3',6',18-trione,EINECS 208-120-7,Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'alpha)-,5′α-Benzyl-12′-hydroxy-3′,6′,18-trioxo-2′-(propan-2-yl)ergotaman,(6AR,9R)-N-((2R,5S,10AS,10BS)-5-BENZYL-10B-HYDROXY-3,6-DIOXO-2-(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)-5′-Benzyl-12′-hydroxy-3′,6′,18-trioxo-2′-(propan-2-yl)ergotaman,(6aR,9R)-N-[(1S,2S,4R,7S)-7-benzyl-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,ERGOCRISTINE [MI],SMR000058447,(6aR,9R)-N-[(2R,5S,10aS,10bS)-5-Benzyl-10b-hydroxy-3,6-dioxo-2-(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,SR-01000075383,NSC 93743,ZINC53282743,CHEMBL446315,511-08-0,BDBM30702,Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'-alpha)-,NSC93743 0,ERGOTAMINE TARTRATE IMPURITY D [EP IMPURITY],12'-Hydroxy-2'-(1-methyl-ethyl)-5'-(phenylmethyl)ergotaman-3'6'18-trione,3E58HO2T0U,Ergocristin,UNII-3E58HO2T0U,DTXSID40891858,CCG-204605,2-Hydroxy-2-[1-methylethyl]-5-[phenylmethyl]ergotaman-3,6,18-trione,cid_31116,SCHEMBL177877
Estimated data
Solubility: -4.85 (log(S) in mol/L prediction using SolTranNet)
Blood Brain Barrier Permeability: No (prediction using frontiersin.org)
Addictivity Prediction: 7.6% (prediction based on www.mdpi.com)
