Dihydroergotamine tartrate
TL;DR: Dihydroergotamine tartrate (CAS 5989-77-5) is a chemical compound with molecular formula C70H80N10O16 and molecular weight 1316.58 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
bis((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);(2R,3R)-2,3-dihydroxybutanedioic acid
Also Known As: Dihydroergotamine tartrate, Divegal, Divegal (TN), 9,10-Dihydroergotamine tartrate, dihydroergotamine L-tartrate
| Molecular Formula | C70H80N10O16 |
|---|---|
| Molecular Weight | 1316.58 g/mol |
| LogP | 2.0396 |
| Topological Polar Surface Area | 351.48 Ų |
| Hydrogen Bond Donors | 10 |
| Hydrogen Bond Acceptors | 16 |
| Rotatable Bonds | 11 |
| Exact Mass | 1316.5753 |
| Heavy Atoms | 96 |
| Complexity | 3854.4775 |
Chemical Identifiers
| CAS Number | 5989-77-5 |
|---|---|
| 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.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.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O |
Product Overview
Dihydroergotamine tartrate (CAS 5989-77-5), with molecular formula C70H80N10O16 and molecular weight 1316.58 g/mol. IUPAC: bis((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);(2R,3R)-2,3-dihydroxybutanedioic acid.
Chemical Property Profile of Dihydroergotamine tartrate
Property Insights of Dihydroergotamine tartrate
The XLogP value of 2.0396 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Dihydroergotamine tartrate. The TPSA of 351.48 Ų indicates high polarity, suggesting Dihydroergotamine tartrate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Dihydroergotamine tartrate has 10 hydrogen bond donor(s) and 16 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Dihydroergotamine tartrate?
The CAS number of Dihydroergotamine tartrate is 5989-77-5.
What is the molecular formula of Dihydroergotamine tartrate?
The molecular formula of Dihydroergotamine tartrate is C70H80N10O16.
What is the molecular weight of Dihydroergotamine tartrate?
The molecular weight of Dihydroergotamine tartrate is 1316.58 g/mol.
Where can I buy Dihydroergotamine tartrate?
You can request a quote for Dihydroergotamine tartrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dihydroergotamine tartrate?
Yes, KEHONG BIO provides custom synthesis services for Dihydroergotamine tartrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.