5'alpha-Benzyl-12'-hydroxy-2'-methylergotaman-3',6',18-trione maleate
TL;DR: 5'alpha-Benzyl-12'-hydroxy-2'-methylergotaman-3',6',18-trione maleate (CAS 68684-42-4) is a chemical compound with molecular formula C37H39N5O9 and molecular weight 697.27 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)-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;(Z)-but-2-enedioic acid
Also Known As: Ergotamine maleate, EINECS 262-822-8, 5'alpha-Benzyl-12'-hydroxy-2'-methylergotaman-3',6',18-trione maleate, Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'alpha)-, (2Z)-2-butenedioate (salt), 5'-benzyl-12'-hydroxy-2'-methyl-ergotamane-18,3',6'-trione, hydrogenmaleate
| Molecular Formula | C37H39N5O9 |
|---|---|
| Molecular Weight | 697.27 g/mol |
| LogP | 1.7026 |
| Topological Polar Surface Area | 192.81 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 6 |
| Exact Mass | 697.2748 |
| Heavy Atoms | 51 |
| Complexity | 1975.5989 |
Chemical Identifiers
| CAS Number | 68684-42-4 |
|---|---|
| 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.C(=C\C(=O)O)\C(=O)O |
Product Overview
5'alpha-Benzyl-12'-hydroxy-2'-methylergotaman-3',6',18-trione maleate (CAS 68684-42-4), with molecular formula C37H39N5O9 and molecular weight 697.27 g/mol. IUPAC: (6aR,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;(Z)-but-2-enedioic acid.
Chemical Property Profile of 5'alpha-Benzyl-12'-hydroxy-2'-methylergotaman-3',6',18-trione maleate
Property Insights of 5'alpha-Benzyl-12'-hydroxy-2'-methylergotaman-3',6',18-trione maleate
The XLogP value of 1.7026 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5'alpha-Benzyl-12'-hydroxy-2'-methylergotaman-3',6',18-trione maleate. The TPSA of 192.81 Ų indicates high polarity, suggesting 5'alpha-Benzyl-12'-hydroxy-2'-methylergotaman-3',6',18-trione maleate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 5'alpha-Benzyl-12'-hydroxy-2'-methylergotaman-3',6',18-trione maleate has 5 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 5'alpha-Benzyl-12'-hydroxy-2'-methylergotaman-3',6',18-trione maleate?
The CAS number of 5'alpha-Benzyl-12'-hydroxy-2'-methylergotaman-3',6',18-trione maleate is 68684-42-4.
What is the molecular formula of 5'alpha-Benzyl-12'-hydroxy-2'-methylergotaman-3',6',18-trione maleate?
The molecular formula of 5'alpha-Benzyl-12'-hydroxy-2'-methylergotaman-3',6',18-trione maleate is C37H39N5O9.
What is the molecular weight of 5'alpha-Benzyl-12'-hydroxy-2'-methylergotaman-3',6',18-trione maleate?
The molecular weight of 5'alpha-Benzyl-12'-hydroxy-2'-methylergotaman-3',6',18-trione maleate is 697.27 g/mol.
Where can I buy 5'alpha-Benzyl-12'-hydroxy-2'-methylergotaman-3',6',18-trione maleate?
You can request a quote for 5'alpha-Benzyl-12'-hydroxy-2'-methylergotaman-3',6',18-trione maleate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5'alpha-Benzyl-12'-hydroxy-2'-methylergotaman-3',6',18-trione maleate?
Yes, KEHONG BIO provides custom synthesis services for 5'alpha-Benzyl-12'-hydroxy-2'-methylergotaman-3',6',18-trione maleate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.