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
KEGG Compound
C14054
ChemSpider
571128
Predicted Properties
PropertyValueSource
Water Solubility0.149 mg/mLALOGPS
logP3.36ALOGPS
logP1.85Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)4.84Chemaxon
pKa (Strongest Basic)8.68Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area121.7 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity157.78 m3·mol-1Chemaxon
Polarizability64.09 Å3Chemaxon
Number of Rings7Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon