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Ergocrystine

  • Formula: C35H39N5O5

  • Molecular weight: 609.70

  • Smiles: CC(C)C1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C

  • Type: Ergot alkaloid

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Ergocrystine

Names
Structural Information
Physico-chemical Properties
ADME
Toxicity
Medical Chemistry
Fungi

Names

  • Mycotoxin name: Ergocrystine

  • First synonym: None

  • Synonyms: Ergocristine,511-08-0,Ergocrystine,Ergocristin,UNII-3E58HO2T0U,NSC 93743,3E58HO2T0U,CHEBI:4821,EINECS 208-120-7,ERGOCRISTINE [MI],BRN 0079046,ERGOCRISTINE [WHO-DD],MLS000069350,HSDB 8380,DTXSID40891858,4-25-00-00966 (Beilstein Handbook Reference),NSC-93743,(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,SMR000058447,5'alpha-benzyl-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)ergotaman,12'-hydroxy-2'-(1-methyl)-5'alpha-(phenylmethyl)ergotaman-3',6',18-trione,(5'alpha)-12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)ergotaman-3',6',18-trione,Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'-alpha)-,Ergotaman-3',6',18-trione,12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'a)-,ERGOTAMINE TARTRATE IMPURITY D [EP IMPURITY],ergocrystin,ergokrystin,2-Hydroxy-2-[1-methylethyl]-5-[phenylmethyl]ergotaman-3,6,18-trione,12'-Hydroxy-2'-(1-methyl-ethyl)-5'-(phenylmethyl)ergotaman-3'6'18-trione,ergocristine, (5'alpha,8alpha)-isomer,Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'alpha)-,(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,Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'.alpha.)-,ERGOTAMINE TARTRATE IMPURITY D (EP IMPURITY),2-Hydroxy-2-(1-methylethyl)-5-(phenylmethyl)ergotaman-3,6,18-trione,(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,N-(7-benzyl-2-hydroxy-5,8-dioxo-4-(propan-2-yl)-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,N-[7-benzyl-2-hydroxy-5,8-dioxo-4-(propan-2-yl)-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,ergocristine sulfate, (5'alpha)-isomer,ergocristine phosphate, (5'alpha)-isomer,ergocristine monomethanesulfonate, (5'alpha),Ergocristine and its salts,ergocristine methanesulfonate, (5'alpha)-isomer,Lopac0_000514,cid_31116,SCHEMBL177877,CHEMBL446315,BDBM30702,ergocristine monomethanesulfonate, (5'alpha,8alpha)-isomer,HEFIYUQVAZFDEE-MKTPKCENSA-N,DTXCID901031279,CCG-204605,E-140,EU-0100514,NS00007974,74137-64-7,C09164,SR-01000075383,Q5385810,SR-01000075383-1,491D4F3D-1B0B-4E0A-8AB0-0C759A3E8E26,(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,71340-62-0,Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'alpha)-(9CI)

Identifiers / External links

Structure

  • Smiles: CC(C)C1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C

  • Isomeric 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

  • 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+/m1/s1

  • Inchikey: HEFIYUQVAZFDEE-MKTPKCENSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C35H39N5O5

  • Molecular weight: 609.70

  • Monoisotopic mass: 609.29511936

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