Ergotamine, monomethanesulfonate (1:1) (salt)
TL;DR: Ergotamine, monomethanesulfonate (1:1) (salt) (CAS 62192-83-0) is a chemical compound with molecular formula C34H39N5O8S and molecular weight 677.25 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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid
Also Known As: Ergotamine methansulfonate, Ergotamine methanesulfonate, KST-1A6624, Ergotamine, monomethanesulfonate (1:1) (salt), (5'
| Molecular Formula | C34H39N5O8S |
|---|---|
| Molecular Weight | 677.25 g/mol |
| LogP | 1.4948 |
| Topological Polar Surface Area | 181.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 4 |
| Exact Mass | 677.25195 |
| Heavy Atoms | 48 |
| Complexity | 1310.0 |
Chemical Identifiers
| CAS Number | 62192-83-0 |
|---|---|
| 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.CS(=O)(=O)O |
| InChIKey | BTLDVNBXSZELNL-DDLCCZDQSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ergotamine, monomethanesulfonate (1:1) (salt) (CAS 62192-83-0), with molecular formula C34H39N5O8S and molecular weight 677.25 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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid.
Chemical Property Profile of Ergotamine, monomethanesulfonate (1:1) (salt)
Property Insights of Ergotamine, monomethanesulfonate (1:1) (salt)
The XLogP value of 1.4948 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ergotamine, monomethanesulfonate (1:1) (salt). The TPSA of 181.0 Ų indicates high polarity, suggesting Ergotamine, monomethanesulfonate (1:1) (salt) may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Ergotamine, monomethanesulfonate (1:1) (salt) has 4 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Ergotamine, monomethanesulfonate (1:1) (salt)?
The CAS number of Ergotamine, monomethanesulfonate (1:1) (salt) is 62192-83-0.
What is the molecular formula of Ergotamine, monomethanesulfonate (1:1) (salt)?
The molecular formula of Ergotamine, monomethanesulfonate (1:1) (salt) is C34H39N5O8S.
What is the molecular weight of Ergotamine, monomethanesulfonate (1:1) (salt)?
The molecular weight of Ergotamine, monomethanesulfonate (1:1) (salt) is 677.25 g/mol.
Where can I buy Ergotamine, monomethanesulfonate (1:1) (salt)?
You can request a quote for Ergotamine, monomethanesulfonate (1:1) (salt) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ergotamine, monomethanesulfonate (1:1) (salt)?
Yes, KEHONG BIO provides custom synthesis services for Ergotamine, monomethanesulfonate (1:1) (salt) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.