Ergoptin
TL;DR: Ergoptin (CAS 34900-73-7) is a chemical compound with molecular formula C31H39N5O5 and molecular weight 561.30 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)-4-ethyl-2-hydroxy-7-(2-methylpropyl)-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
Also Known As: Ergoptin, beta-Ergoptine, alpha-Ergoptine, Ergoptine, KST-1A4068
| Molecular Formula | C31H39N5O5 |
|---|---|
| Molecular Weight | 561.30 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 118.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 561.2951 |
| Heavy Atoms | 41 |
| Complexity | 1160.0 |
Chemical Identifiers
| CAS Number | 34900-73-7 |
|---|---|
| SMILES | CC[C@@]1(C(=O)N2[C@@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C |
| InChIKey | JFRCRHHCXKEHBW-YKAZNSBZSA-N |
Product Overview
Ergoptin (CAS 34900-73-7), with molecular formula C31H39N5O5 and molecular weight 561.30 g/mol. IUPAC: (6aR,9R)-N-[(1S,2S,4R,7R)-4-ethyl-2-hydroxy-7-(2-methylpropyl)-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.
Chemical Property Profile of Ergoptin
Property Insights of Ergoptin
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ergoptin. The TPSA of 118.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Ergoptin. Following Lipinski's Rule of Five, Ergoptin has 3 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Ergoptin?
The CAS number of Ergoptin is 34900-73-7.
What is the molecular formula of Ergoptin?
The molecular formula of Ergoptin is C31H39N5O5.
What is the molecular weight of Ergoptin?
The molecular weight of Ergoptin is 561.30 g/mol.
Where can I buy Ergoptin?
You can request a quote for Ergoptin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ergoptin?
Yes, KEHONG BIO provides custom synthesis services for Ergoptin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.