Ergonovine maleateProduct ingredient for Ergometrine
- Name
- Ergonovine maleate
- Drug Entry
- Ergometrine
An ergot alkaloid with uterine and vascular smooth muscle contractile properties.
- Accession Number
- DBSALT001151
- Structure
Structure for Ergonovine maleate (DBSALT001151)
- Synonyms
- Ergometrine maleate / Ergonovine maleate
- UNII
- YMH3D0ZJWV
- CAS Number
- 129-51-1
- Weight
- Average: 441.484
Monoisotopic: 441.189985601 - Chemical Formula
- C23H27N3O6
- InChI Key
- YREISLCRUMOYAY-IIPCNOPRSA-N
- InChI
- InChI=1S/C19H23N3O2.C4H4O4/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13;5-3(6)1-2-4(7)8/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24);1-2H,(H,5,6)(H,7,8)/b;2-1-/t11-,13+,17+;/m0./s1
- IUPAC Name
- (2Z)-but-2-enedioic acid; (4R,7R)-N-[(2S)-1-hydroxypropan-2-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
- OC(=O)\C=C/C(O)=O.[H][C@@]12CC3=CNC4=CC=CC(=C34)C1=C[C@H](CN2C)C(=O)N[C@@H](C)CO
- External Links
- ChemSpider
- 4941654
- ChEBI
- 31554
- ChEMBL
- CHEMBL1213135
- Predicted Properties
Property Value Source logP 1.07 Chemaxon pKa (Strongest Acidic) 15 Chemaxon pKa (Strongest Basic) 7.93 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 68.36 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 95.05 m3·mol-1 Chemaxon Polarizability 36.3 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon