Ergotamine tartrateProduct ingredient for Ergotamine
- Name
- Ergotamine tartrate
- Drug Entry
- Ergotamine
A vasoconstrictor found in ergot of Central Europe. It is an alpha-1 selective adrenergic agonist and is commonly used in the treatment of migraine disorders.
- Accession Number
- DBSALT000979
- Structure
Structure for Ergotamine tartrate (DBSALT000979)
- Synonyms
- Ergotamine bitartrate / Ergotamine D-tartrate / Ergotamine hemitartrate / Ergotartrate
- UNII
- MRU5XH3B48
- CAS Number
- 379-79-3
- Weight
- Average: 1313.432
Monoisotopic: 1312.544076407 - Chemical Formula
- C70H76N10O16
- InChI Key
- CJMJLDQKTOJACI-BGQAIRJTSA-N
- InChI
- InChI=1S/2C33H35N5O5.C4H6O6/c2*1-32(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;5-1(3(7)8)2(6)4(9)10/h2*3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39);1-2,5-6H,(H,7,8)(H,9,10)/t2*21-,25-,26+,27+,32-,33+;1-,2-/m111/s1
- IUPAC Name
- (2R,3R)-2,3-dihydroxybutanedioic acid; bis((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),2,9,12,14-pentaene-4-carboxamide)
- SMILES
- O[C@H]([C@@H](O)C(O)=O)C(O)=O.[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)C4=C3)O[C@@]21O.[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)C4=C3)O[C@@]21O
- External Links
- ChemSpider
- 9404
- ChEMBL
- CHEMBL2131781
- Wikipedia
- Ergotamine
- Predicted Properties
Property Value Source Water Solubility 0.223 mg/mL ALOGPS logP 2.95 ALOGPS logP 2.6 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 9.7 Chemaxon pKa (Strongest Basic) 7.78 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 118.21 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 160.17 m3·mol-1 Chemaxon Polarizability 62.57 Å3 Chemaxon Number of Rings 16 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon