| 2D Structure | |
| CID | 8223 |
| IUPAC Name | (6aR,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-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 |
| InChI | InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1 |
| InChI Key | XCGSFFUVFURLIX-VFGNJEKYSA-N |
| Canonical SMILES | None |
| Isomeric SMILES | None |
| Molecular Formula | C33H35N5O5 |
| Molecular Weight | 581.7 |
| synonyms | ['ERGOTAMINE', 'Ergotamin', 'Ergonsvine', 'Ergotamina', '113-15-5', 'ergotaminum', "12'-Hydroxy-2'-methyl-5'alpha-(phenylmethyl)ergotaman-3',6',18-trione", 'PR834Q503T', 'NSC-95090', 'DTXSID9043774', 'CHEBI:64318', "(5'alpha)-12'-Hydroxy-2'-methyl-5'-(phenylmethyl)ergotoman-3',6',18-trione", "Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'-alpha)-", '(4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-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', 'Ergo Kranit', 'Mono, Ergodryl', '(4R,7R)-N-((1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo(7.3.0.0^(2,6))dodecan-4-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', '(6aR,9R)-N-((1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-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', '(6aR,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-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', 'RefChem:5798', 'DTXCID7023774', 'N02CA02', '(4R,7R)-N-((1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo(7.3.0.02,6)dodecan-4-yl)-6-methyl-6,11-diazatetracyclo(7.6.1.02,7.012,16)hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide', '204-023-9', 'Gynergen', 'Ergomar', 'Ergotamine (INN)', 'ERGOTAMINE [INN]', 'Ergotamine [INN:BAN]', 'Ergotaminum [INN-Latin]', 'Ergotamina [INN-Spanish]', "5'alpha-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxoergotaman", 'HSDB 4076', 'C33H35N5O5', 'EINECS 204-023-9', 'NSC 95090', 'BRN 0078890', 'UNII-PR834Q503T', 'ERM', 'Ergotamin; ergotaminum', 'ERGOTAMINE [MI]', 'ERGOTAMINE [HSDB]', 'ERGOTAMINE [VANDF]', 'CHEMBL442', 'SCHEMBL1483', 'ERGOTAMINE [WHO-DD]', 'GTPL149', 'SCHEMBL29420131', 'XCGSFFUVFURLIX-VFGNJEKYSA-N', 'Ergotamine tartrate, Avetol, Cornutamin, Ergam, Ergotartrate', 'GLXC-23340', 'HMS2089H22', 'BDBM50027065', 'MFCD00864261', 'Ergotamine dried down 100 microg/mL', 'AKOS015896505', 'DB00696', 'NCGC00356592-02', 'C07544', 'D07906', 'AB01275473-01', 'Q419186', 'CODERGOCRINE MESILATE IMPURITY C [EP IMPURITY]', "(5'alpha)-5'-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxoergotaman", "(5''alpha)-12''-hydroxy-2''-methyl-5''-(phenylmethyl)ergotoman-3'',6'',18-trione", "(5''alpha)-5''-benzyl-12''-hydroxy-2''-methyl-3'',6'',18-trioxoergotaman", "(5alpha,5'beta)-5'-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxoergotaman", "12''-hydroxy-2''-methyl-5''alpha-(phenylmethyl)ergotaman-3'',6'',18-trione", '1080650-16-3', 'N-[(2R,5S,10aS,10bS)-5-benzyl-10b-hydroxy-2-methyl-3,6-dioxo-8,9,10,10a-tetrahydro-5H-oxazolo[[?]]pyrrolo[[?]]pyrazin-2-yl]-methyl-[?]carboxamide'] |
From Pubchem