small molecule

Dihydroergotamine

Synonyms/Brands: di, Diidroergotamina, Dihydroergotamin, Dihydroergotamine, Dihidroergotamina, Dihydroergotaminum, 9,10-dihydroergotamine, migranal nasal spray 4mg/ml, 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, (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
A 9,10alpha-dihydro derivative of ergotamine. It is used as a vasoconstrictor, specifically for the therapy of migraine disorders.
Molecular Formula: C33H37N5O5
Molecular Weight:: 583.6774
CAS:: 511-12-6
ATC:: N02CA01, N02CA51
InChiKey:: LUZRJRNZXALNLM-JGRZULCMSA-N
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
SMILES:: [H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O
IUPAC Name:: (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,]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0,.0,]hexadeca-1(16),9,12,14-tetraene-4-carboxamide
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