Dihydroergocristine mesylateProduct ingredient for Dihydroergocristine
- Name
- Dihydroergocristine mesylate
- Drug Entry
- Dihydroergocristine
Dihydroergocristine is part of the ergoloid mixture products.7 It is a semisynthetic ergot alkaloid and thus, it is characterized by a structural skeleton formed by an alkaloid ergoline.1 To know more about ergoloid mixtures, please visit Ergoloid mesylate.
- Accession Number
- DBSALT002618
- Structure
Structure for Dihydroergocristine mesylate (DBSALT002618)
- Synonyms
- 5'alpha-Benzyl-9,10alpha-dihydro-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione monomethanesulphonate / 9,10-dihydroergocristine mesilate / 9,10-dihydroergocristine mesylate / 9,10-Dihydroergocristine methanesulfonate / Dihydroergocristine mesilate / Dihydroergocristinmesilat
- UNII
- DS7CL18UAM
- CAS Number
- 24730-10-7
- Weight
- Average: 707.84
Monoisotopic: 707.298884603 - Chemical Formula
- C36H45N5O8S
- InChI Key
- SPXACGZWWVIDGR-SPZWACKZSA-N
- InChI
- InChI=1S/C35H41N5O5.CH4O3S/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-5(2,3)4/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);1H3,(H,2,3,4)/t23-,25-,27-,28+,29+,34-,35+;/m1./s1
- IUPAC Name
- (2R,4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-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-carboxamide; methanesulfonic acid
- SMILES
- CS(O)(=O)=O.[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)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
- Predicted Properties
Property Value Source Water Solubility 0.141 mg/mL ALOGPS logP 3.56 ALOGPS logP 3.83 Chemaxon logS -3.6 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 168.28 m3·mol-1 Chemaxon Polarizability 67.16 Å3 Chemaxon Number of Rings 8 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon