Epicriptine mesilateProduct ingredient for Epicriptine
- Name
- Epicriptine mesilate
- Drug Entry
- Epicriptine
Epicriptine is also known as beta-dihydroergocryptine presents a molecular formula of 9,10 alpha-dihydro-13'-epi-b-ergocryptine. Together with the alpha-dihydroergocryptine, it represents one-third of the ergoloid mesylate mixture. Epicriptine differs from the alpha form on the position of one methyl group.1 To know more about the mixture please visit Ergoloid mesylate
- Accession Number
- DBSALT001571
- Structure
- Synonyms
- dihydro-beta-ergocryptine mesylate / Dihydroergocryptine beta-mesilate / Epicriptine mesylate
- UNII
- 79Y4U49I29
- CAS Number
- 65914-79-6
- Weight
- Average: 673.83
Monoisotopic: 673.314534667 - Chemical Formula
- C33H47N5O8S
- InChI Key
- YKEUOHBRJUALFI-ILSKZLILSA-N
- InChI
- InChI=1S/C32H43N5O5.CH4O3S/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20;1-5(2,3)4/h7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38);1H3,(H,2,3,4)/t18-,20+,22+,24+,25-,27-,31+,32-;/m0./s1
- IUPAC Name
- (2R,4R,7R)-N-[(1S,2S,4R,7S)-7-[(2S)-butan-2-yl]-2-hydroxy-5,8-dioxo-4-(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-carboximidic acid; methanesulfonic acid
- SMILES
- CS(O)(=O)=O.[H][C@](C)(CC)[C@]1([H])N2C(=O)[C@@](O[C@@]2(O)[C@]2([H])CCCN2C1=O)(N=C(O)[C@@]1([H])CN(C)[C@]2([H])CC3=CNC4=CC=CC(=C34)[C@@]2([H])C1)C(C)C
- External Links
- Predicted Properties
Property Value Source Water Solubility 0.149 mg/mL ALOGPS logP 3.36 ALOGPS logP 1.85 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 4.84 Chemaxon pKa (Strongest Basic) 8.68 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 121.7 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 157.78 m3·mol-1 Chemaxon Polarizability 64.09 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