Ergocristinine
PubChem CID: 7067483
Connections displayed (default: 10).
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| Compound Synonyms | Ergocristinine, Isoergocristine, 511-07-9, UNII-LJ6FET17QU, EINECS 208-119-1, LJ6FET17QU, DTXSID60862080, (8alpha)-5'alpha-Benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione, ERGOCRISTINE 8.ALPHA.-ISOMER, (6aR,9S)-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 8.ALPHA.-ISOMER [MI], Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'alpha,8alpha)-, Ergocristinin, ergocristine, (5'alpha,8alpha)-isomer, (6aR,9S)-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, Ergocristinine (6CI,7CI,8CI), (5'a,8a)-12'-Hydroxy-2'-(1-methylethyl)-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., Isoergocristine, SCHEMBL455906, ERGOCRISTINE 8ALPHA-ISOMER, HEFIYUQVAZFDEE-NASJTFDLSA-N, DTXCID701323206, NS00080437, Q27283022, 208-119-1 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | HEFIYUQVAZFDEE-NASJTFDLSA-N |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 45.0 |
| Compound Name | Ergocristinine |
| Exact Mass | 609.295 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 609.295 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 609.7 |
| 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-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 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| 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)/t23-,27+,28-,29-,34+,35-/m0/s1 |
| Smiles | CC(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 | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C35H39N5O5 |
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