Ergovaline monomethanesulfonate
TL;DR: Ergovaline monomethanesulfonate (CAS 3398-46-7) is a chemical compound with molecular formula C30H39N5O8S and molecular weight 629.25 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)-2-hydroxy-4-methyl-5,8-dioxo-7-propan-2-yl-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: Ergovaline mesylate, Ergovaline monomethanesulfonate, Ergovaline methanesulphonate, Ergovaline, methanesulfonate, Ergovaline,methanesulfonate
| Molecular Formula | C30H39N5O8S |
|---|---|
| Molecular Weight | 629.25 g/mol |
| LogP | 0.9081 |
| Topological Polar Surface Area | 181.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 3 |
| Exact Mass | 629.25195 |
| Heavy Atoms | 44 |
| Complexity | 1220.0 |
Chemical Identifiers
| CAS Number | 3398-46-7 |
|---|---|
| SMILES | CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O.CS(=O)(=O)O |
| InChIKey | NIQGSXHMSRFNPL-YQSRWRAYSA-N |
Product Overview
Ergovaline monomethanesulfonate (CAS 3398-46-7), with molecular formula C30H39N5O8S and molecular weight 629.25 g/mol. IUPAC: (6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-5,8-dioxo-7-propan-2-yl-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 Ergovaline monomethanesulfonate
Property Insights of Ergovaline monomethanesulfonate
The XLogP value of 0.9081 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ergovaline monomethanesulfonate. The TPSA of 181.0 Ų indicates high polarity, suggesting Ergovaline monomethanesulfonate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Ergovaline monomethanesulfonate 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 Ergovaline monomethanesulfonate?
The CAS number of Ergovaline monomethanesulfonate is 3398-46-7.
What is the molecular formula of Ergovaline monomethanesulfonate?
The molecular formula of Ergovaline monomethanesulfonate is C30H39N5O8S.
What is the molecular weight of Ergovaline monomethanesulfonate?
The molecular weight of Ergovaline monomethanesulfonate is 629.25 g/mol.
Where can I buy Ergovaline monomethanesulfonate?
You can request a quote for Ergovaline monomethanesulfonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ergovaline monomethanesulfonate?
Yes, KEHONG BIO provides custom synthesis services for Ergovaline monomethanesulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.