beta-Ergoptinin
TL;DR: beta-Ergoptinin (CAS 65794-73-2) 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.
(6aS,9R)-N-[(1S,2S,4R,7R)-7-[(2S)-butan-2-yl]-4-ethyl-2-hydroxy-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: beta-Ergoptinin, beta-Ergoptinine, beta-Ergoptine
| 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 | 65794-73-2 |
|---|---|
| SMILES | CC[C@H](C)[C@@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(CC)NC(=O)[C@H]4CN([C@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O |
| InChIKey | CSCHZSGPMAJLID-BLZPSBJWSA-N |
Product Overview
beta-Ergoptinin (CAS 65794-73-2), with molecular formula C31H39N5O5 and molecular weight 561.30 g/mol. IUPAC: (6aS,9R)-N-[(1S,2S,4R,7R)-7-[(2S)-butan-2-yl]-4-ethyl-2-hydroxy-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 beta-Ergoptinin
Property Insights of beta-Ergoptinin
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for beta-Ergoptinin. The TPSA of 118.0 Ų falls within the moderate polarity range, balancing permeability and solubility for beta-Ergoptinin. Following Lipinski's Rule of Five, beta-Ergoptinin 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 beta-Ergoptinin?
The CAS number of beta-Ergoptinin is 65794-73-2.
What is the molecular formula of beta-Ergoptinin?
The molecular formula of beta-Ergoptinin is C31H39N5O5.
What is the molecular weight of beta-Ergoptinin?
The molecular weight of beta-Ergoptinin is 561.30 g/mol.
Where can I buy beta-Ergoptinin?
You can request a quote for beta-Ergoptinin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for beta-Ergoptinin?
Yes, KEHONG BIO provides custom synthesis services for beta-Ergoptinin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.