Ergocryptinine methanesulfonate
TL;DR: Ergocryptinine methanesulfonate (CAS 74137-66-9) is a chemical compound with molecular formula C33H45N5O8S and molecular weight 671.30 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(6aS,9R)-N-[(1S,2S,4R,7R)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-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: Ergocryptine, Ergocryptinine methanesulfonate, ergocryptine monomethanesulfonate, (5'alpha,8alpha)-isomer, Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-, (5'-alpha,8-alpha)-, monomethanesulfonate (salt), Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-,(5'-alpha,8-alpha)-, monomethanesulfonate (salt)
| Molecular Formula | C33H45N5O8S |
|---|---|
| Molecular Weight | 671.30 g/mol |
| LogP | 1.9343 |
| Topological Polar Surface Area | 172.58 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 5 |
| Exact Mass | 671.2989 |
| Heavy Atoms | 47 |
| Complexity | 1745.6932 |
Chemical Identifiers
| CAS Number | 74137-66-9 |
|---|---|
| SMILES | CC(C)C[C@@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O.CS(=O)(=O)O |
Product Overview
Ergocryptinine methanesulfonate (CAS 74137-66-9), with molecular formula C33H45N5O8S and molecular weight 671.30 g/mol. IUPAC: (6aS,9R)-N-[(1S,2S,4R,7R)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-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 Ergocryptinine methanesulfonate
Property Insights of Ergocryptinine methanesulfonate
The XLogP value of 1.9343 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ergocryptinine methanesulfonate. The TPSA of 172.58 Ų indicates high polarity, suggesting Ergocryptinine methanesulfonate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Ergocryptinine 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 Ergocryptinine methanesulfonate?
The CAS number of Ergocryptinine methanesulfonate is 74137-66-9.
What is the molecular formula of Ergocryptinine methanesulfonate?
The molecular formula of Ergocryptinine methanesulfonate is C33H45N5O8S.
What is the molecular weight of Ergocryptinine methanesulfonate?
The molecular weight of Ergocryptinine methanesulfonate is 671.30 g/mol.
Where can I buy Ergocryptinine methanesulfonate?
You can request a quote for Ergocryptinine methanesulfonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ergocryptinine methanesulfonate?
Yes, KEHONG BIO provides custom synthesis services for Ergocryptinine methanesulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.