Methylergometrine maleateProduct ingredient for Methylergometrine
- Name
- Methylergometrine maleate
- Drug Entry
- Methylergometrine
A homolog of ergonovine containing one more CH2 group. (Merck Index, 11th ed)
- Accession Number
- DBSALT001025
- Structure
Structure for Methylergometrine maleate (DBSALT001025)
- Synonyms
- Methylergonovine maleate
- UNII
- IR84JPZ1RK
- CAS Number
- 57432-61-8
- Weight
- Average: 455.511
Monoisotopic: 455.205635666 - Chemical Formula
- C24H29N3O6
- InChI Key
- NOFOWWRHEPHDCY-DAUURJMHSA-N
- InChI
- InChI=1S/C20H25N3O2.C4H4O4/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13;5-3(6)1-2-4(7)8/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25);1-2H,(H,5,6)(H,7,8)/b;2-1-/t13-,14+,18-;/m1./s1
- IUPAC Name
- (2Z)-but-2-enedioic acid; (4R,7R)-N-[(2S)-1-hydroxybutan-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.CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1
- External Links
- ChemSpider
- 4444529
- ChEBI
- 6874
- ChEMBL
- CHEMBL1200843
- Wikipedia
- Methylergometrine
- Predicted Properties
Property Value Source Water Solubility 0.204 mg/mL ALOGPS logP 1.74 ALOGPS logP 1.59 Chemaxon logS -3.2 ALOGPS 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 6 Chemaxon Refractivity 99.58 m3·mol-1 Chemaxon Polarizability 38.43 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 Yes Chemaxon