Isotabernamine
TL;DR: Isotabernamine (CAS 91794-13-7) is a chemical compound with molecular formula C40H48N4O2 and molecular weight 616.38 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (15Z)-12-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl)-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
Also Known As: Isotabernamine
| Molecular Formula | C40H48N4O2 |
|---|---|
| Molecular Weight | 616.38 g/mol |
| LogP | 7.1531 |
| Topological Polar Surface Area | 64.36 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 616.37775 |
| Heavy Atoms | 46 |
| Complexity | 1865.3447 |
Chemical Identifiers
| CAS Number | 91794-13-7 |
|---|---|
| SMILES | CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=C(C=C5)C6CC\7C(C(CC8=C6NC9=CC=CC=C89)N(C/C7=C\C)C)C(=O)OC |
Product Overview
Isotabernamine (CAS 91794-13-7), with molecular formula C40H48N4O2 and molecular weight 616.38 g/mol. IUPAC: methyl (15Z)-12-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl)-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate.
Chemical Property Profile of Isotabernamine
Property Insights of Isotabernamine
The XLogP value of 7.1531 indicates that Isotabernamine is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 64.36 Ų falls within the moderate polarity range, balancing permeability and solubility for Isotabernamine. Following Lipinski's Rule of Five, Isotabernamine has 2 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Isotabernamine?
The CAS number of Isotabernamine is 91794-13-7.
What is the molecular formula of Isotabernamine?
The molecular formula of Isotabernamine is C40H48N4O2.
What is the molecular weight of Isotabernamine?
The molecular weight of Isotabernamine is 616.38 g/mol.
Where can I buy Isotabernamine?
You can request a quote for Isotabernamine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isotabernamine?
Yes, KEHONG BIO provides custom synthesis services for Isotabernamine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.