Ergotaminine
PubChem CID: 115248
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| Compound Synonyms | Ergotaminine, Isoergotamine, 639-81-6, 8A16V7W7F9, ERGOTAMININE [MI], ERGOTAMININE [USP-RS], DTXSID40980817, (6aR,9S)-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, Ergotaminine (100 mg) (List Chemical), Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'.alpha.,8.alpha.)-, ERGOTAMININE (USP-RS), ERGOTAMINE TARTRATE IMPURITY B [EP IMPURITY], Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'alpha,8alpha)-, (6AR,9S)-N-((2R,5S,10AS,10BS)-5-BENZYL-10B-HYDROXY-2-METHYL-3,6-DIOXOOCTAHYDRO-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-CARBOXAMID, ERGOTAMINE TARTRATE IMPURITY B (EP IMPURITY), Cornutamine, UNII-8A16V7W7F9, (6aR,9S)-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, Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'a,8a)-, Ergotaminine (6CI,7CI,8CI), (5'a,8a)-12'-Hydroxy-2'-methyl-5'-(phenylmethyl)ergotaman-3',6',18-trione, 8H-Oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine, ergotaman-3',6',18-trione deriv., Indolo[4,3-fg]quinoline, ergotaman-3',6',18-trione deriv., Isoergotamine, SCHEMBL453882, XCGSFFUVFURLIX-BRMNWJGKSA-N, DTXCID501408090, Ergotaminine dried down 25 microg/mL, NS00126558, Q27270079 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | XCGSFFUVFURLIX-BRMNWJGKSA-N |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 43.0 |
| Compound Name | Ergotaminine |
| Exact Mass | 581.264 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 581.264 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 581.7 |
| Database Name | npass_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (6aR,9S)-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 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| 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-/m0/s1 |
| Smiles | C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C |
| Xlogp | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C33H35N5O5 |
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