Ergocristam
TL;DR: Ergocristam (CAS 50868-53-6) is a chemical compound with molecular formula C35H39N5O4 and molecular weight 593.30 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-[1-(3-benzyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-3-methyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Also Known As: Ergocristam, N-(N-(d-Lysergyl-L-valyl)-L-phenylalanyl-D-proline lactam
| Molecular Formula | C35H39N5O4 |
|---|---|
| Molecular Weight | 593.30 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 106.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 593.30023 |
| Heavy Atoms | 44 |
| Complexity | 1200.0 |
Chemical Identifiers
| CAS Number | 50868-53-6 |
|---|---|
| SMILES | CC(C)C(C(=O)N1C(C(=O)N2CCCC2C1=O)CC3=CC=CC=C3)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C |
| InChIKey | KMDKLWZQLMBIBS-UHFFFAOYSA-N |
Product Overview
Ergocristam (CAS 50868-53-6), with molecular formula C35H39N5O4 and molecular weight 593.30 g/mol. IUPAC: N-[1-(3-benzyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)-3-methyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.
Chemical Property Profile of Ergocristam
Property Insights of Ergocristam
The XLogP value of 3.8 indicates that Ergocristam is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 106.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Ergocristam. Following Lipinski's Rule of Five, Ergocristam has 2 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Ergocristam?
The CAS number of Ergocristam is 50868-53-6.
What is the molecular formula of Ergocristam?
The molecular formula of Ergocristam is C35H39N5O4.
What is the molecular weight of Ergocristam?
The molecular weight of Ergocristam is 593.30 g/mol.
Where can I buy Ergocristam?
You can request a quote for Ergocristam directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ergocristam?
Yes, KEHONG BIO provides custom synthesis services for Ergocristam and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.