麦角晶碱
TL;DR: 麦角晶碱 (CAS 511-08-0) is a chemical compound with molecular formula C35H39N5O5 and molecular weight 609.30 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
麦角晶碱
(6aR,9R)-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Also Known As: Ergocristine, Ergocrystine, ergocrystin, ergokrystin, Ergocristin
| Molecular Formula | C35H39N5O5 |
|---|---|
| Molecular Weight | 609.30 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 118.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 609.2951 |
| Heavy Atoms | 45 |
| Complexity | 1270.0 |
| Melting Point | 175 °C (decomposes) |
| Solubility | Insoluble in water |
Chemical Identifiers
| CAS Number | 511-08-0 |
|---|---|
| SMILES | 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]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C |
| InChIKey | HEFIYUQVAZFDEE-MKTPKCENSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
麦角晶碱 (CAS 511-08-0), with molecular formula C35H39N5O5 and molecular weight 609.30 g/mol. IUPAC: (6aR,9R)-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.
Chemical Property Profile of 麦角晶碱
Property Insights of 麦角晶碱
The XLogP value of 3.0 indicates that 麦角晶碱 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 118.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 麦角晶碱. Following Lipinski's Rule of Five, 麦角晶碱 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 麦角晶碱?
The CAS number of 麦角晶碱 is 511-08-0.
What is the molecular formula of 麦角晶碱?
The molecular formula of 麦角晶碱 is C35H39N5O5.
What is the molecular weight of 麦角晶碱?
The molecular weight of 麦角晶碱 is 609.30 g/mol.
Where can I buy 麦角晶碱?
You can request a quote for 麦角晶碱 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 麦角晶碱?
Yes, KEHONG BIO provides custom synthesis services for 麦角晶碱 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.