3,12-Dihydroroquefortine
TL;DR: 3,12-Dihydroroquefortine (CAS 58735-66-3) is a chemical compound with molecular formula C22H25N5O2 and molecular weight 391.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1S,4S,7S,9R)-4-(1H-imidazol-5-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
Also Known As: 3,12-Dihydroroquefortine, Sturin B, 2H-Pyrazino(1',2':1,5)pyrrolo(2,3-b)indole-1,4(3H,5aH)-dione, 10b-(1,1-dimethyl-2-propenyl)-6,10b,11,11a-tetrahydro-3-(1H-imidazol-4-ylmethyl)-, (1S,4S,7S,9R)-4-(1H-imidazol-5-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione, RefChem:90570
| Molecular Formula | C22H25N5O2 |
|---|---|
| Molecular Weight | 391.20 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 90.1 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 391.20084 |
| Heavy Atoms | 29 |
| Complexity | 724.0 |
Chemical Identifiers
| CAS Number | 58735-66-3 |
|---|---|
| SMILES | CC(C)(C=C)[C@@]12C[C@H]3C(=O)N[C@H](C(=O)N3[C@@H]1NC4=CC=CC=C24)CC5=CN=CN5 |
| InChIKey | IQVNREJWRXOHEO-MBXLBGHASA-N |
Product Overview
3,12-Dihydroroquefortine (CAS 58735-66-3), with molecular formula C22H25N5O2 and molecular weight 391.20 g/mol. IUPAC: (1S,4S,7S,9R)-4-(1H-imidazol-5-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.
Chemical Property Profile of 3,12-Dihydroroquefortine
Property Insights of 3,12-Dihydroroquefortine
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,12-Dihydroroquefortine. The TPSA of 90.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,12-Dihydroroquefortine. Following Lipinski's Rule of Five, 3,12-Dihydroroquefortine has 3 hydrogen bond donor(s) and 4 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 3,12-Dihydroroquefortine?
The CAS number of 3,12-Dihydroroquefortine is 58735-66-3.
What is the molecular formula of 3,12-Dihydroroquefortine?
The molecular formula of 3,12-Dihydroroquefortine is C22H25N5O2.
What is the molecular weight of 3,12-Dihydroroquefortine?
The molecular weight of 3,12-Dihydroroquefortine is 391.20 g/mol.
Where can I buy 3,12-Dihydroroquefortine?
You can request a quote for 3,12-Dihydroroquefortine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,12-Dihydroroquefortine?
Yes, KEHONG BIO provides custom synthesis services for 3,12-Dihydroroquefortine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.