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dihydroergotamin

  • Formula: C33H37N5O5

  • Molecular weight: 583.70

  • Smiles: CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C

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dihydroergotamin

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

Names

  • Mycotoxin name: dihydroergotamin

  • First synonym: None

  • Synonyms: dihydroergotamine,9,10-Dihydroergotamine,511-12-6,Levadex,Dehydroergotamine,Dihidroergotamina,Dihydroergotaminum,Neomigran,Diidroergotamina,Dihydroergotaminum [INN-Latin],Dihidroergotamina [INN-Spanish],MAP0004,Ergotamine, 9,10-dihydro-,MAP-0004,EINECS 208-123-3,Agit,UNII-436O5HM03C,BRN 5720196,CHEBI:4562,DTXSID6045614,436O5HM03C,Dihydroergotamine (INN),Dihydroergotamine [INN],MAP 0004,CHEMBL1732,DTXCID4025614,5'-Benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman,9,10-Dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)ergotoman-3',6',18-trione,NCGC00017400-05,Diidroergotamina [DCIT],(10alphaH)-5'alpha-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman,(6aR,9R,10aR)-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,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide,Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'alpha,10alpha)-,Dihydroergotaminum (INN-Latin),Dihidroergotamina (INN-Spanish),DIHYDROERGOTAMINE (MART.),DIHYDROERGOTAMINE [MART.],9,10-dihydro-ergotamine,DHE,Neomigran (TN),(2R,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),9,12,14-tetraene-4-carboxamide,(6aR,9R,10aR)-N-((2R,5S,10aS,10bS)-5-benzyl-10b-hydroxy-2-methyl-3,6-dioxooctahydro-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-7-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide,CAS-511-12-6,Dihydroergotamine [INN:BAN],Dihydroergotamin,NCGC00017400-10,(2R,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),9,12,14-tetraene-4-carboxamide,(2R,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),9,12,14-tetraene-4-carboxamide,Spectrum_001057,Spectrum2_001188,Spectrum3_000395,Spectrum4_000958,Spectrum5_000905,Lopac0_000357,SCHEMBL44931,BSPBio_002209,GTPL121,KBioGR_001576,KBioSS_001537,BIDD:GT0120,DIHYDROERGOTAMINE [MI],DivK1c_000592,SPBio_001235,DIHYDROERGOTAMINE [VANDF],KBio1_000592,KBio2_001537,KBio2_004105,KBio2_006673,KBio3_001429,N02CA01,NINDS_000592,DIHYDROERGOTAMINE [WHO-DD],7-Methyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline-9-carboxylic acid ((2R,5S,10bS)-5-benzyl-10b-hydroxy-2-methyl-3,6-dioxo-octahydro-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-amide,Tox21_110821,BDBM50295557,Tox21_110821_1,CCG-204452,DB00320,SDCCGSBI-0050345.P005,IDI1_000592,NCGC00017400-06,NCGC00017400-07,NCGC00017400-08,SBI-0050345.P004,C07798,D07837,AB00053458_03,EN300-26508628,Q421336,BRD-K72166146-066-02-1,BRD-K72166146-066-03-9,BRD-K72166146-066-04-7,BRD-K72166146-066-05-4,CODERGOCRINE MESILATE IMPURITY D [EP IMPURITY],(10alpha)-5'alpha-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman,(2R,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(15),9,12(16),13-tetraene-4-carboxamide,(5'alpha,10alpha)-9,10-Dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)ergotaman-3',6',18-trione,(5alpha,5'beta,10alpha)-5'-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman,(6aR,9R,10aR)-N-((2R,5S,10aS,10bS)-5-benzyl-10b-hydroxy-2-methyl-3,6-dioxooctahydro-2H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-7-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide,2GM,7-Methyl-4,6,6a,7,8,9-hexahydro-indolo[4,3-fg]quinoline-9-carboxylic acid (5-benzyl-10b-hydroxy-2-methyl-3,6-dioxo-octahydro-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-amide

Identifiers / External links

Structure

  • Smiles: CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C

  • Isomeric 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]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C

  • Inchi: InChI=1S/C33H37N5O5/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/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1

  • Inchikey: LUZRJRNZXALNLM-JGRZULCMSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C33H37N5O5

  • Molecular weight: 583.70

  • Monoisotopic mass: 583.2794693

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