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
ChemSpider
32697816
Predicted Properties
PropertyValueSource
Water Solubility0.204 mg/mLALOGPS
logP1.74ALOGPS
logP1.59Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)15Chemaxon
pKa (Strongest Basic)7.93Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area68.36 Å2Chemaxon
Rotatable Bond Count15Chemaxon
Refractivity99.58 m3·mol-1Chemaxon
Polarizability38.43 Å3Chemaxon
Number of Rings12Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon