Isotheoline
TL;DR: Isotheoline (CAS 84176-65-8) is a chemical compound with molecular formula C38H42N2O8 and molecular weight 654.29 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(6aS)-2,9-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,10-diol;(6aS)-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,9-diol
Also Known As: Isotheoline, KST-1A8511, (6as)-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4h-dibenzo[de,g]quinoline-1,9-diol-(6as)-2,9-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4h-dibenzo[de,g]quinoline-1,10-diol(1:1), (6aS)-2,10-Dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,9-diol--(6aS)-2,9-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,10-diol (1/1), 2,10-Dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,9-diol--2,9-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,10-diol (1/1)
| Molecular Formula | C38H42N2O8 |
|---|---|
| Molecular Weight | 654.29 g/mol |
| LogP | 5.7342 |
| Topological Polar Surface Area | 124.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 4 |
| Exact Mass | 654.2941 |
| Heavy Atoms | 48 |
| Complexity | 921.0 |
Chemical Identifiers
| CAS Number | 84176-65-8 |
|---|---|
| SMILES | CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)O)OC.CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)O)OC)O)OC |
| InChIKey | ZFROIVUOEQLLBT-CHNGVTQJSA-N |
Product Overview
Isotheoline (CAS 84176-65-8), with molecular formula C38H42N2O8 and molecular weight 654.29 g/mol. IUPAC: (6aS)-2,9-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,10-diol;(6aS)-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,9-diol.
Chemical Property Profile of Isotheoline
Property Insights of Isotheoline
The XLogP value of 5.7342 indicates that Isotheoline is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 124.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Isotheoline. Following Lipinski's Rule of Five, Isotheoline has 4 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Isotheoline?
The CAS number of Isotheoline is 84176-65-8.
What is the molecular formula of Isotheoline?
The molecular formula of Isotheoline is C38H42N2O8.
What is the molecular weight of Isotheoline?
The molecular weight of Isotheoline is 654.29 g/mol.
Where can I buy Isotheoline?
You can request a quote for Isotheoline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isotheoline?
Yes, KEHONG BIO provides custom synthesis services for Isotheoline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.