Ergotaminine methanesulfonate
TL;DR: Ergotaminine methanesulfonate (CAS 74137-68-1) 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.
(6aS,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: Ergotaminine methanesulfonate, Ergotamine, monomethanesulfonate (1:1) (salt), Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'-alpha,8-alpha)-, monomethanesulfonate (salt), RefChem:1084221
| Molecular Formula | C34H39N5O8S |
|---|---|
| Molecular Weight | 677.25 g/mol |
| LogP | 1.4948 |
| Topological Polar Surface Area | 172.58 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 4 |
| Exact Mass | 677.25195 |
| Heavy Atoms | 48 |
| Complexity | 1938.37 |
Chemical Identifiers
| CAS Number | 74137-68-1 |
|---|---|
| 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=CNC8=CC=CC(=C78)C6=C5)C.CS(=O)(=O)O |
Product Overview
Ergotaminine methanesulfonate (CAS 74137-68-1), with molecular formula C34H39N5O8S and molecular weight 677.25 g/mol. IUPAC: (6aS,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 Ergotaminine methanesulfonate
Property Insights of Ergotaminine methanesulfonate
The XLogP value of 1.4948 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ergotaminine methanesulfonate. The TPSA of 172.58 Ų indicates high polarity, suggesting Ergotaminine methanesulfonate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Ergotaminine methanesulfonate has 4 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Ergotaminine methanesulfonate?
The CAS number of Ergotaminine methanesulfonate is 74137-68-1.
What is the molecular formula of Ergotaminine methanesulfonate?
The molecular formula of Ergotaminine methanesulfonate is C34H39N5O8S.
What is the molecular weight of Ergotaminine methanesulfonate?
The molecular weight of Ergotaminine methanesulfonate is 677.25 g/mol.
Where can I buy Ergotaminine methanesulfonate?
You can request a quote for Ergotaminine methanesulfonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ergotaminine methanesulfonate?
Yes, KEHONG BIO provides custom synthesis services for Ergotaminine methanesulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.