Dihydroergocornine mesylateProduct ingredient for Dihydroergocornine
- Name
- Dihydroergocornine mesylate
- Drug Entry
- Dihydroergocornine
Dihydroergocornine is one of the dihydrogenated ergot compounds that present very large hypotensive effects.1 It is an artificial derivative of the crude extract of ergot and later purified, ergocornine.2 The formation of dihydroergocornine implies the hydrogenation of the double bonds in the lysergic acid.3 Dihydroergocornine presents a formula of 9,10 alpha-dihydro-12'-hydroxy-2',5'alpha-bis(1-methylethyl)-ergotaman-3',6',18-trione.7 It is found as one of the components in the ergoloid mesylate mixture. To know more about this mixture please refer to Ergoloid mesylate
- Accession Number
- DBSALT001569
- Structure
Structure for Dihydroergocornine mesylate (DBSALT001569)
- Synonyms
- Dihydroergocornine mesilate / Dihydroergocornine methanesulfonate / Dihydroergocornine methanesulphonate
- UNII
- 42RX8KPW29
- CAS Number
- 29261-94-7
- Weight
- Average: 659.8
Monoisotopic: 659.298884603 - Chemical Formula
- C32H45N5O8S
- InChI Key
- UOOWRCRLTSXSAV-GSZJWLEYSA-N
- InChI
- InChI=1S/C31H41N5O5.CH4O3S/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19;1-5(2,3)4/h6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37);1H3,(H,2,3,4)/t19-,21-,23-,24+,26+,30-,31+;/m1./s1
- IUPAC Name
- (2R,4R,7R)-N-[(1S,2S,4R,7S)-2-hydroxy-5,8-dioxo-4,7-bis(propan-2-yl)-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),9,12,14-tetraene-4-carboxamide; methanesulfonic acid
- SMILES
- CS(O)(=O)=O.[H][C@@]12CCCN1C(=O)[C@H](C(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)(O[C@@]21O)C(C)C
- External Links
- KEGG Compound
- C14053
- ChemSpider
- 147719
- ChEBI
- 34502
- ChEMBL
- CHEMBL2356227
- Predicted Properties
Property Value Source Water Solubility 0.402 mg/mL ALOGPS logP 3.1 ALOGPS logP 3.06 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 9.71 Chemaxon pKa (Strongest Basic) 8.39 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 4 Chemaxon Refractivity 152.66 m3·mol-1 Chemaxon Polarizability 62 Å3 Chemaxon Number of Rings 7 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon