Ergocristine methanesulfonate
TL;DR: Ergocristine methanesulfonate (CAS 57206-85-6) 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.
(6aR,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: Ergocristine methanesulfonate, Ergocristine monomethanesulfonate, DIHYDROERGOCRISTINE MESYLATE, Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'-alpha)-, monomethanesulfonate (salt), N-[(2R,5R,10aS,10bS)-5-Benzyl-10b-hydroxy-3,6-dioxo-2-(propan-2-yl)octahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-6-methyl-9,10-didehydroergoline-8beta-carboximidic acid--methanesulfonic acid (1/1)
| 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 | 57206-85-6 |
|---|---|
| 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
Ergocristine methanesulfonate (CAS 57206-85-6), with molecular formula C36H43N5O8S and molecular weight 705.28 g/mol. IUPAC: (6aR,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 Ergocristine methanesulfonate
Property Insights of Ergocristine methanesulfonate
The XLogP value of 2.1309 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ergocristine methanesulfonate. The TPSA of 172.58 Ų indicates high polarity, suggesting Ergocristine methanesulfonate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Ergocristine 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 Ergocristine methanesulfonate?
The CAS number of Ergocristine methanesulfonate is 57206-85-6.
What is the molecular formula of Ergocristine methanesulfonate?
The molecular formula of Ergocristine methanesulfonate is C36H43N5O8S.
What is the molecular weight of Ergocristine methanesulfonate?
The molecular weight of Ergocristine methanesulfonate is 705.28 g/mol.
Where can I buy Ergocristine methanesulfonate?
You can request a quote for Ergocristine methanesulfonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ergocristine methanesulfonate?
Yes, KEHONG BIO provides custom synthesis services for Ergocristine methanesulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.