Dihydro-alpha-ergocryptine mesylateProduct ingredient for Dihydro-alpha-ergocryptine
- Name
- Dihydro-alpha-ergocryptine mesylate
- Drug Entry
- Dihydro-alpha-ergocryptine
Alpha-dihydroergocryptine is usually referred to the mixture of the alpha and beta dihydroergocryptine. These two compounds are differentiated in the position of a methyl group. This structural difference is due to a proteinogenic amino acid replacement from leucine to isoleucine.16 Both compounds are hydrogenated ergot derivatives. Alpha-dihydroergocryptine approved drug product is as a part of an ergoloid mixture. To know more about this mixture, please visit Ergoloid mesylate
- Accession Number
- DBSALT002361 (DBSALT001570)
- Structure
Structure for Dihydro-alpha-ergocryptine mesylate (DBSALT002361)
- Synonyms
- 9,10-dihydro-α-ergocryptine mesylate / 9,10-dihydro-α-ergocryptine methanesulfonate / 9,10alpha-Dihydro-12'-hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trione monomethanesulphonate / Dihydro-alpha-ergocryptine mesilate / dihydro-α-ergocryptine mesylate / dihydro-α-ergocryptine methanesulfonate / Dihydroergocryptine alfa-mesilate / Dihydroergocryptine methanesulfonate
- UNII
- Z4I7BU58DN
- CAS Number
- 14271-05-7
- Weight
- Average: 673.83
Monoisotopic: 673.314534667 - Chemical Formula
- C33H47N5O8S
- InChI Key
- TZGKQIBPZOZAKF-PJLVGBPESA-N
- InChI
- InChI=1S/C32H43N5O5.CH4O3S/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20;1-5(2,3)4/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38);1H3,(H,2,3,4)/t20-,22-,24-,25+,26+,31-,32+;/m1./s1
- IUPAC Name
- (2R,4R,7R)-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-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-carboxamide; methanesulfonic acid
- SMILES
- CS(O)(=O)=O.[H][C@@]12CCCN1C(=O)[C@H](CC(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
- C13167
- ChemSpider
- 140445
- ChEBI
- 31487
- ChEMBL
- CHEMBL3707289
- Predicted Properties
Property Value Source Water Solubility 0.264 mg/mL ALOGPS logP 3.28 ALOGPS logP 3.43 Chemaxon logS -3.3 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 5 Chemaxon Refractivity 157.33 m3·mol-1 Chemaxon Polarizability 64.08 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