Ergocristine
TL;DR: Ergocristine (CAS 5456-49-5) 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.
(6aS,9R)-N-[(1S,2S,4R,7R)-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, KST-1A5867, (5, A,5', A)-5'-benzyl-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)ergotaman
| 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 |
Chemical Identifiers
| CAS Number | 5456-49-5 |
|---|---|
| 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-KHWPRRIISA-N |
Product Overview
Ergocristine (CAS 5456-49-5), with molecular formula C35H39N5O5 and molecular weight 609.30 g/mol. IUPAC: (6aS,9R)-N-[(1S,2S,4R,7R)-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 Ergocristine
Property Insights of Ergocristine
The XLogP value of 3.0 indicates that Ergocristine 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 Ergocristine. Following Lipinski's Rule of Five, Ergocristine 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 Ergocristine?
The CAS number of Ergocristine is 5456-49-5.
What is the molecular formula of Ergocristine?
The molecular formula of Ergocristine is C35H39N5O5.
What is the molecular weight of Ergocristine?
The molecular weight of Ergocristine is 609.30 g/mol.
Where can I buy Ergocristine?
You can request a quote for Ergocristine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ergocristine?
Yes, KEHONG BIO provides custom synthesis services for Ergocristine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.