Metergotamine
TL;DR: Metergotamine (CAS 22336-84-1) is a chemical compound with molecular formula C34H37N5O5 and molecular weight 595.28 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]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
Also Known As: Metergotamine, 1-Methylergotamine, Metergotamina, methylergotamine, Metergotaminum
| Molecular Formula | C34H37N5O5 |
|---|---|
| Molecular Weight | 595.28 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 107.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 595.2795 |
| Heavy Atoms | 44 |
| Complexity | 1250.0 |
Chemical Identifiers
| CAS Number | 22336-84-1 |
|---|---|
| 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=CN(C8=CC=CC(=C78)C6=C5)C)C |
| InChIKey | SZUQJDJBJHBVBO-CTTKVJGISA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Metergotamine (CAS 22336-84-1), with molecular formula C34H37N5O5 and molecular weight 595.28 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]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide.
Chemical Property Profile of Metergotamine
Property Insights of Metergotamine
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Metergotamine. The TPSA of 107.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Metergotamine. Following Lipinski's Rule of Five, Metergotamine has 2 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Metergotamine?
The CAS number of Metergotamine is 22336-84-1.
What is the molecular formula of Metergotamine?
The molecular formula of Metergotamine is C34H37N5O5.
What is the molecular weight of Metergotamine?
The molecular weight of Metergotamine is 595.28 g/mol.
Where can I buy Metergotamine?
You can request a quote for Metergotamine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Metergotamine?
Yes, KEHONG BIO provides custom synthesis services for Metergotamine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.