Ergocristinine methanesulfonate
TL;DR: Ergocristinine methanesulfonate (CAS 74137-64-7) is a chemical compound with molecular formula C36H43N5O8S and molecular weight 705.28 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)-7-benzyl-2-hydroxy-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: Ergocristinine methanesulfonate, DIHYDROERGOCRISTINE MESYLATE, Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'-alpha,8-alpha)-, monomethanesulfonate (salt), RefChem:1084168
| Molecular Formula | C36H43N5O8S |
|---|---|
| Molecular Weight | 705.28 g/mol |
| LogP | 2.1309 |
| Topological Polar Surface Area | 172.58 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 5 |
| Exact Mass | 705.28326 |
| Heavy Atoms | 50 |
| Complexity | 1988.8497 |
Chemical Identifiers
| CAS Number | 74137-64-7 |
|---|---|
| SMILES | CC(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
Ergocristinine methanesulfonate (CAS 74137-64-7), with molecular formula C36H43N5O8S and molecular weight 705.28 g/mol. IUPAC: (6aS,9R)-N-[(1S,2S,4R,7R)-7-benzyl-2-hydroxy-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 Ergocristinine methanesulfonate
Property Insights of Ergocristinine methanesulfonate
The XLogP value of 2.1309 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ergocristinine methanesulfonate. The TPSA of 172.58 Ų indicates high polarity, suggesting Ergocristinine methanesulfonate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Ergocristinine 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 Ergocristinine methanesulfonate?
The CAS number of Ergocristinine methanesulfonate is 74137-64-7.
What is the molecular formula of Ergocristinine methanesulfonate?
The molecular formula of Ergocristinine methanesulfonate is C36H43N5O8S.
What is the molecular weight of Ergocristinine methanesulfonate?
The molecular weight of Ergocristinine methanesulfonate is 705.28 g/mol.
Where can I buy Ergocristinine methanesulfonate?
You can request a quote for Ergocristinine methanesulfonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ergocristinine methanesulfonate?
Yes, KEHONG BIO provides custom synthesis services for Ergocristinine methanesulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.