Dihydroergotoxine, raubasine drug combination
TL;DR: Dihydroergotoxine, raubasine drug combination (CAS 96743-85-0) is a chemical compound with molecular formula C56H65N7O8 and molecular weight 963.49 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)-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,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
Also Known As: Iskedyl, Dihydroergotoxine-raubasine, Dihydroergotoxine - raubasine, PF 50, Dihydroergotoxine, raubasine drug combination
| Molecular Formula | C56H65N7O8 |
|---|---|
| Molecular Weight | 963.49 g/mol |
| LogP | 5.896 |
| Topological Polar Surface Area | 173.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 7 |
| Exact Mass | 963.48944 |
| Heavy Atoms | 71 |
| Complexity | 1810.0 |
Chemical Identifiers
| CAS Number | 96743-85-0 |
|---|---|
| SMILES | C[C@H]1[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45.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]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C |
| InChIKey | XURQZIBTFJHPOR-QJPWSZLZSA-N |
Product Overview
Dihydroergotoxine, raubasine drug combination (CAS 96743-85-0), with molecular formula C56H65N7O8 and molecular weight 963.49 g/mol. IUPAC: (6aR,9R,10aR)-N-[(1S,2S,4R,7S)-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,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate.
Chemical Property Profile of Dihydroergotoxine, raubasine drug combination
Property Insights of Dihydroergotoxine, raubasine drug combination
The XLogP value of 5.896 indicates that Dihydroergotoxine, raubasine drug combination is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 173.0 Ų indicates high polarity, suggesting Dihydroergotoxine, raubasine drug combination may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Dihydroergotoxine, raubasine drug combination has 4 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Dihydroergotoxine, raubasine drug combination?
The CAS number of Dihydroergotoxine, raubasine drug combination is 96743-85-0.
What is the molecular formula of Dihydroergotoxine, raubasine drug combination?
The molecular formula of Dihydroergotoxine, raubasine drug combination is C56H65N7O8.
What is the molecular weight of Dihydroergotoxine, raubasine drug combination?
The molecular weight of Dihydroergotoxine, raubasine drug combination is 963.49 g/mol.
Where can I buy Dihydroergotoxine, raubasine drug combination?
You can request a quote for Dihydroergotoxine, raubasine drug combination directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dihydroergotoxine, raubasine drug combination?
Yes, KEHONG BIO provides custom synthesis services for Dihydroergotoxine, raubasine drug combination and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.