Ergotamine Tartrate
TL;DR: Ergotamine Tartrate (CAS 379-79-3) is a chemical compound with molecular formula C70H76N10O16 and molecular weight 1312.54 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
bis((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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);(2R,3R)-2,3-dihydroxybutanedioic acid
Also Known As: ergotamine tartrate, Ergostat, Lingraine, Wigrettes, Ergotamine D-tartrate
| Molecular Formula | C70H76N10O16 |
|---|---|
| Molecular Weight | 1312.54 g/mol |
| LogP | 1.86 |
| Topological Polar Surface Area | 351.0 Ų |
| Hydrogen Bond Donors | 10 |
| Hydrogen Bond Acceptors | 18 |
| Rotatable Bonds | 11 |
| Exact Mass | 1312.5441 |
| Heavy Atoms | 96 |
| Complexity | 1350.0 |
| Melting Point | 202.8 °C decomposes |
| Solubility | less than 1 mg/mL at 68 °F (NTP, 1992) |
Chemical Identifiers
| CAS Number | 379-79-3 |
|---|---|
| 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]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=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]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O |
| InChIKey | CJMJLDQKTOJACI-BGQAIRJTSA-N |
Product Overview
Ergotamine Tartrate (CAS 379-79-3), with molecular formula C70H76N10O16 and molecular weight 1312.54 g/mol. IUPAC: bis((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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide);(2R,3R)-2,3-dihydroxybutanedioic acid.
Chemical Property Profile of Ergotamine Tartrate
Property Insights of Ergotamine Tartrate
The XLogP value of 1.86 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ergotamine Tartrate. The TPSA of 351.0 Ų indicates high polarity, suggesting Ergotamine Tartrate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Ergotamine Tartrate has 10 hydrogen bond donor(s) and 18 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Ergotamine Tartrate?
The CAS number of Ergotamine Tartrate is 379-79-3.
What is the molecular formula of Ergotamine Tartrate?
The molecular formula of Ergotamine Tartrate is C70H76N10O16.
What is the molecular weight of Ergotamine Tartrate?
The molecular weight of Ergotamine Tartrate is 1312.54 g/mol.
Where can I buy Ergotamine Tartrate?
You can request a quote for Ergotamine Tartrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ergotamine Tartrate?
Yes, KEHONG BIO provides custom synthesis services for Ergotamine Tartrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.