Ergosine
TL;DR: Ergosine (CAS 561-94-4) is a chemical compound with molecular formula C30H37N5O5 and molecular weight 547.28 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)-2-hydroxy-4-methyl-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: Ergosine, alpha-Ergosine, Ergosinine, ergosin, Ergosine (Ergoclavine)
| Molecular Formula | C30H37N5O5 |
|---|---|
| Molecular Weight | 547.28 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 118.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 547.2795 |
| Heavy Atoms | 40 |
| Complexity | 1140.0 |
Chemical Identifiers
| CAS Number | 561-94-4 |
|---|---|
| SMILES | CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O |
| InChIKey | NESVMZOPWPCFAU-ZPRCMDFASA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ergosine (CAS 561-94-4), with molecular formula C30H37N5O5 and molecular weight 547.28 g/mol. IUPAC: (6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-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 Ergosine
Property Insights of Ergosine
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ergosine. The TPSA of 118.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Ergosine. Following Lipinski's Rule of Five, Ergosine 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 Ergosine?
The CAS number of Ergosine is 561-94-4.
What is the molecular formula of Ergosine?
The molecular formula of Ergosine is C30H37N5O5.
What is the molecular weight of Ergosine?
The molecular weight of Ergosine is 547.28 g/mol.
Where can I buy Ergosine?
You can request a quote for Ergosine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ergosine?
Yes, KEHONG BIO provides custom synthesis services for Ergosine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.