Dihydroergotamine Mesylate
TL;DR: Dihydroergotamine Mesylate (CAS 6190-39-2) is a chemical compound with molecular formula C34H41N5O8S and molecular weight 679.27 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid
Also Known As: Dihydroergotamine mesylate, Migranal, Dihydergot, Dihytamine, Dihydroergotamine mesilate
| Molecular Formula | C34H41N5O8S |
|---|---|
| Molecular Weight | 679.27 g/mol |
| LogP | 1.59 |
| Topological Polar Surface Area | 181.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 4 |
| Exact Mass | 679.2676 |
| Heavy Atoms | 48 |
| Complexity | 1260.0 |
Chemical Identifiers
| CAS Number | 6190-39-2 |
|---|---|
| SMILES | C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C.CS(=O)(=O)O |
| InChIKey | ADYPXRFPBQGGAH-UMYZUSPBSA-N |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Dihydroergotamine Mesylate (CAS 6190-39-2), with molecular formula C34H41N5O8S and molecular weight 679.27 g/mol. IUPAC: (6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid.
Chemical Property Profile of Dihydroergotamine Mesylate
Property Insights of Dihydroergotamine Mesylate
The XLogP value of 1.59 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Dihydroergotamine Mesylate. The TPSA of 181.0 Ų indicates high polarity, suggesting Dihydroergotamine Mesylate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Dihydroergotamine Mesylate has 4 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Dihydroergotamine Mesylate?
The CAS number of Dihydroergotamine Mesylate is 6190-39-2.
What is the molecular formula of Dihydroergotamine Mesylate?
The molecular formula of Dihydroergotamine Mesylate is C34H41N5O8S.
What is the molecular weight of Dihydroergotamine Mesylate?
The molecular weight of Dihydroergotamine Mesylate is 679.27 g/mol.
Where can I buy Dihydroergotamine Mesylate?
You can request a quote for Dihydroergotamine Mesylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dihydroergotamine Mesylate?
Yes, KEHONG BIO provides custom synthesis services for Dihydroergotamine Mesylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.