Methylergometrine tartrateProduct ingredient for Methylergometrine
- Name
- Methylergometrine tartrate
- Drug Entry
- Methylergometrine
A homolog of ergonovine containing one more CH2 group. (Merck Index, 11th ed)
- Accession Number
- DBSALT001062
- Structure
- Synonyms
- Methylergonovine tartrate
- UNII
- 5EDH242U9O
- CAS Number
- 6209-37-6
- Weight
- Average: 1168.403
Monoisotopic: 1167.600469084 - Chemical Formula
- C64H81N9O12
- InChI Key
- KUTMUWFMKWZQBW-UQJJQXDBSA-N
- InChI
- InChI=1S/3C20H25N3O2.C4H6O6/c3*1-3-14(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;5-1(3(7)8)2(6)4(9)10/h3*4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25);1-2,5-6H,(H,7,8)(H,9,10)/t3*13-,14+,18-;1-,2-/m1111/s1
- IUPAC Name
- (2R,3R)-2,3-dihydroxybutanedioic acid; tris((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
- O[C@H]([C@@H](O)C(O)=O)C(O)=O.CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1.CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1.CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1
- External Links
- ChemSpider
- 32697816
- 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 15 Chemaxon Refractivity 99.58 m3·mol-1 Chemaxon Polarizability 38.43 Å3 Chemaxon Number of Rings 12 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon