Dihydroergotoxine
TL;DR: Dihydroergotoxine (CAS 910882-42-7) 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)-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, Dihydergot, Dihydroergotoxin, Dihytamine, DIHYDROERGOTOXINE
| Molecular Formula | C34H41N5O8S |
|---|---|
| Molecular Weight | 679.27 g/mol |
| LogP | 1.5851 |
| Topological Polar Surface Area | 172.58 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 4 |
| Exact Mass | 679.2676 |
| Heavy Atoms | 48 |
| Complexity | 1875.9816 |
Chemical Identifiers
| CAS Number | 910882-42-7 |
|---|---|
| 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]5CC6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C.CS(=O)(=O)O |
Product Overview
Dihydroergotoxine (CAS 910882-42-7), with molecular formula C34H41N5O8S and molecular weight 679.27 g/mol. IUPAC: (6aR,9R)-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 Dihydroergotoxine
Property Insights of Dihydroergotoxine
The XLogP value of 1.5851 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Dihydroergotoxine. The TPSA of 172.58 Ų indicates high polarity, suggesting Dihydroergotoxine may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Dihydroergotoxine has 4 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Dihydroergotoxine?
The CAS number of Dihydroergotoxine is 910882-42-7.
What is the molecular formula of Dihydroergotoxine?
The molecular formula of Dihydroergotoxine is C34H41N5O8S.
What is the molecular weight of Dihydroergotoxine?
The molecular weight of Dihydroergotoxine is 679.27 g/mol.
Where can I buy Dihydroergotoxine?
You can request a quote for Dihydroergotoxine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dihydroergotoxine?
Yes, KEHONG BIO provides custom synthesis services for Dihydroergotoxine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.