12'-Hydroxyergotaman-3',6',18-trione
TL;DR: 12'-Hydroxyergotaman-3',6',18-trione (CAS 34641-89-9) is a chemical compound with molecular formula C25H27N5O5 and molecular weight 477.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(6aR,9R)-N-[(1S,2S,4R)-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: 12'-Hydroxyergotaman-3',6',18-trione, KST-1A4170, Ergotaman-3',6',18-trione, 12'-hydroxy-, (5, A,8
| Molecular Formula | C25H27N5O5 |
|---|---|
| Molecular Weight | 477.20 g/mol |
| LogP | -0.1 |
| Topological Polar Surface Area | 118.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 2 |
| Exact Mass | 477.20123 |
| Heavy Atoms | 35 |
| Complexity | 1000.0 |
Chemical Identifiers
| CAS Number | 34641-89-9 |
|---|---|
| SMILES | CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)N[C@H]5C(=O)N6CC(=O)N7CCC[C@H]7[C@@]6(O5)O |
| InChIKey | NWUAGUHQQZJTGN-REDCWIJSSA-N |
Product Overview
12'-Hydroxyergotaman-3',6',18-trione (CAS 34641-89-9), with molecular formula C25H27N5O5 and molecular weight 477.20 g/mol. IUPAC: (6aR,9R)-N-[(1S,2S,4R)-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 12'-Hydroxyergotaman-3',6',18-trione
Property Insights of 12'-Hydroxyergotaman-3',6',18-trione
The XLogP value of -0.1 indicates that 12'-Hydroxyergotaman-3',6',18-trione is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 118.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 12'-Hydroxyergotaman-3',6',18-trione. Following Lipinski's Rule of Five, 12'-Hydroxyergotaman-3',6',18-trione has 3 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 12'-Hydroxyergotaman-3',6',18-trione?
The CAS number of 12'-Hydroxyergotaman-3',6',18-trione is 34641-89-9.
What is the molecular formula of 12'-Hydroxyergotaman-3',6',18-trione?
The molecular formula of 12'-Hydroxyergotaman-3',6',18-trione is C25H27N5O5.
What is the molecular weight of 12'-Hydroxyergotaman-3',6',18-trione?
The molecular weight of 12'-Hydroxyergotaman-3',6',18-trione is 477.20 g/mol.
Where can I buy 12'-Hydroxyergotaman-3',6',18-trione?
You can request a quote for 12'-Hydroxyergotaman-3',6',18-trione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 12'-Hydroxyergotaman-3',6',18-trione?
Yes, KEHONG BIO provides custom synthesis services for 12'-Hydroxyergotaman-3',6',18-trione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.