Ergotaminine
TL;DR: Ergotaminine (CAS 639-81-6) is a chemical compound with molecular formula C33H35N5O5 and molecular weight 581.2638 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(6aR,9S)-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
Also Known As: Ergotaminine, Isoergotamine, Cornutamine, Ergotamin, ERGOTAMININE [MI]
Application Areas
Top 5 of 6 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C33H35N5O5 |
| Molecular Weight | 581.2638 g/mol |
| XLogP | 2.0 |
| Topological Polar Surface Area (TPSA) | 118.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 581.2638 Da |
| Heavy Atoms | 43 |
| Complexity | 1220.0 |
| 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 |
| InChIKey | XCGSFFUVFURLIX-BRMNWJGKSA-N |
Chemical Property Profile of Ergotaminine
Property Insights of Ergotaminine
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ergotaminine. The TPSA of 118.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Ergotaminine. Following Lipinski's Rule of Five, Ergotaminine has 3 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of Ergotaminine?
The CAS number of Ergotaminine is 639-81-6.
What is the molecular formula of Ergotaminine?
The molecular formula of Ergotaminine is C33H35N5O5.
What is the molecular weight of Ergotaminine?
The molecular weight of Ergotaminine is 581.2638 g/mol.
Where can I buy Ergotaminine?
You can request a quote for Ergotaminine directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Ergotaminine?
Yes, CoreyChem provides custom synthesis services for Ergotaminine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.