Compound Summary
Dihydroergotamine mesylate
Compound Information
Dihydroergotamine mesylate
Compound Name: | Dihydroergotamine mesylate |
Compound CID: | 71171 |
Synonyms: | Dihydroergotamine mesylate Dihydroergotamine methanesulfonate 6190-39-2 Dihydroergotamine mesilate Migranal More... |
Iupac Name: | (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;methanesulfonic acid |
InChI: | InChI=1S/C33H37N5O5.CH4O3S/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;1-5(2,3)4/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1H3,(H,2,3,4)/t21-,23-,25-,26+,27+,32-,33+;/m1./s1 |
InChIKey: | ADYPXRFPBQGGAH-UMYZUSPBSA-N |
Canonical 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.CS(=O)(=O)O |
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.CS(=O)(=O)O |
Molecular Weight: | 679.8 |
Molecular Formula: | C34H41N5O8S |
Compound Structure
2D Structure:
3D Structure:
Computed Properties
Dihydroergotamine mesylate
Molecular Weight: | 679.8 |
Molecular Formula: | C34H41N5O8S |
Hydrogen Bond Donor Count: | 4 |
Hydrogen Bond Acceptor Count: | 9 |
Rotatable Bond Count: | 4 |
Heavy Atom Count: | 48 |
Complexity: | 1260 |
Synonyms
Dihydroergotamine mesylate
| Dihydroergotamine mesylate | Dihydroergotamine mesylate |
|---|---|
Dihydroergotamine mesylate |
Dihydroergotamine methanesulfonate |
6190-39-2 |
Dihydroergotamine mesilate |
Migranal |
DHE-45 |
9,10-Dihydroergotamine mesylate |
UNII-81AXN7R2QT |
Dihydroergotamine (mesylate) |
Dihydroergotamine monomethanesulfonate |
81AXN7R2QT |
Dihydergot |
CHEBI:59756 |
D.H.E. 45 |
Dihytamine |
ST056346 |
DETMS |
SR-01000075382 |
EINECS 228-235-6 |
MT 300 |
mide methanesulfonate |
Dihydroergotamine mesylate USAN:USP |
Ergotamine, 9,10-dihydro-, monomethanesulfonate (salt) |
SCHEMBL40843 |
SPECTRUM1500248 |
CHEMBL1200517 |
Dihydroergotamine mesylate (USP) |
HMS501N14 |
HY-B0670A |
DTXSID00904615 |
C33H37N5O5.CH3SO3H |
HMS1920G16 |
HMS2094K05 |
HMS3261G15 |
HMS3411O09 |
HMS3675O09 |
Pharmakon1600-01500248 |
Dihydroergotamine mesilate (JP17) |
Tox21_500357 |
CCG-39548 |
NSC759848 |
AKOS024282478 |
LP00357 |
NSC 759848 |
NSC-759848 |
9,10-dihydroergotamine methanesulfonate |
NCGC00261042-01 |
Ergotoman-3,6,18-trione,9,10-dihydro-12-hydroxy-2-methyl-5-(phenylmethyl)-, (5alpha)-, monomethanesulfonate (salt) |
EU-0100357 |
D 2763 |
D02211 |
A937281 |
SR-01000597746 |
SR-01000075382-1 |
SR-01000075382-3 |
SR-01000597746-1 |
Q27126884 |
9,10-Dihydro-12-hydroxy-2-methyl-5- (phenylmethyl)ergotaman-3,6,18-trione mesylate" |
9,10-Dihydro-12-hydroxy-2-methyl-5-(phenylmethyl)ergotaman-3,6,18-trione mesylate" |
(10alphaH)-5alpha-benzyl-12-hydroxy-2-methyl-3,6,18-trioxo-9,10-dihydroergotaman mesylate" |
(10alphaH)-5alpha-benzyl-12-hydroxy-2-methyl-3,6,18-trioxo-9,10-dihydroergotaman methanesulfonate |
(6aR,9R,10aR)-N-(2R,5S,10aS,10bS)-5-Benzyl-10b-hydroxy-2-methyl-3,6-dioxooctahydro-8H-1,3oxazolo3,2-apyrrolo2,1-cpyrazin-2-yl-7-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo4,3-fgquinoline-9-carboxamide methanesulfonate (salt) |
(6aR,9R,10aR)-N-(2R,5S,10aS,10bS)-5-Benzyl-10b-hydroxy-2-methyl-3,6-dioxooctahydro-8H-oxazolo3,2-apyrrolo2,1-cpyrazin-2-yl-7-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo4,3-fgquinoline-9-carboxa |
Experimental Data
Dihydroergotamine mesylate
| Species | Dose | Unit | Control(Avg days) | Treatment(Avg days) | Avg/Med Lifespan Change(%) | Control(Max days) | Treatment(Max days) | Max Lifespan Change(%) | Significant | Strain | Gender | PubMed | Avg/Med Lifespan Change tab |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Caenorhabditis elegans | 88.000000000000000 | umol/L | 24.000000000000000 | S | N2 | 24134630 | Active | ||||||
| Caenorhabditis elegans | 33.000000000000000 | umol/L | 24.000000000000000 | S | N2 | 33683565 | Active |
Experimental Data Visualization
Dihydroergotamine mesylate
Statistics Data
Dihydroergotamine mesylate
| Species | Avg/Med Lifespan Change(%) | Max Lifespan Change(%) | Count Reference | Count Data point |
|---|---|---|---|---|
| Caenorhabditis elegans | 24.000000000000000 | 2 | 2 |
Statistics Data Visualization
Dihydroergotamine mesylate
