Vasobral
TL;DR: Vasobral (CAS 94423-99-1) is a chemical compound with molecular formula C41H57N9O10S and molecular weight 867.39 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(6aR,9R,10aR)-N-[(1S,2S,4R,7S)-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,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid;1,3,7-trimethylpurine-2,6-dione
Also Known As: Vasobral, (5'alpha,10alpha)-9,10-Dihydro-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)ergotaman-3',6',18-trione mixt. with 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione, (6aR,9R,10aR)-N-[(1S,2S,4R,7S)-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,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid;1,3,7-trimethylpurine-2,6-dione, Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-, (5'alpha,10alpha)-, monomethanesulfonate (salt), mixt. with 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
| Molecular Formula | C41H57N9O10S |
|---|---|
| Molecular Weight | 867.39 g/mol |
| LogP | 0.9953 |
| Topological Polar Surface Area | 239.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 5 |
| Exact Mass | 867.3949 |
| Heavy Atoms | 61 |
| Complexity | 1520.0 |
Chemical Identifiers
| CAS Number | 94423-99-1 |
|---|---|
| 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]4C[C@H]5[C@@H](CC6=CNC7=CC=CC5=C67)N(C4)C)O.CN1C=NC2=C1C(=O)N(C(=O)N2C)C.CS(=O)(=O)O |
| InChIKey | JFIJAEATHBKABG-USBIIVCSSA-N |
Product Overview
Vasobral (CAS 94423-99-1), with molecular formula C41H57N9O10S and molecular weight 867.39 g/mol. IUPAC: (6aR,9R,10aR)-N-[(1S,2S,4R,7S)-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,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid;1,3,7-trimethylpurine-2,6-dione.
Chemical Property Profile of Vasobral
Property Insights of Vasobral
The XLogP value of 0.9953 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Vasobral. The TPSA of 239.0 Ų indicates high polarity, suggesting Vasobral may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Vasobral has 4 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Vasobral?
The CAS number of Vasobral is 94423-99-1.
What is the molecular formula of Vasobral?
The molecular formula of Vasobral is C41H57N9O10S.
What is the molecular weight of Vasobral?
The molecular weight of Vasobral is 867.39 g/mol.
Where can I buy Vasobral?
You can request a quote for Vasobral directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Vasobral?
Yes, KEHONG BIO provides custom synthesis services for Vasobral and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.