I131-Digitoxinyl benzoate
TL;DR: I131-Digitoxinyl benzoate (CAS 70429-38-8) is a chemical compound with molecular formula C48H68INO14 and molecular weight 1013.37 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[4-hydroxy-6-[4-hydroxy-6-[4-hydroxy-6-[[14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl] 4-amino-3-(131I)iodobenzoate
Also Known As: I131-Digitoxinyl benzoate, I 131 Digitoxinyl benzoate, Card-20(22)endolide, 3-((O-4-O-(4-amino-3-(iodo-131I)benzoyl)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-, 4H-Pyrido(1,2-a)pyrimidin-4-one, 7-chloro-3-ethyl-2-methyl-, monohydrochloride, [4-hydroxy-6-[4-hydroxy-6-[4-hydroxy-6-[[14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl] 4-amino-3-iodanylbenzoate
| Molecular Formula | C48H68INO14 |
|---|---|
| Molecular Weight | 1013.37 g/mol |
| LogP | 4.5 |
| Topological Polar Surface Area | 215.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 15 |
| Rotatable Bonds | 10 |
| Exact Mass | 1013.3701 |
| Heavy Atoms | 64 |
| Complexity | 1740.0 |
Chemical Identifiers
| CAS Number | 70429-38-8 |
|---|---|
| SMILES | CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC(=O)C9=CC(=C(C=C9)N)[131I])O)O |
| InChIKey | LWPPOKAIAVWOAL-FPORWGOJSA-N |
Product Overview
I131-Digitoxinyl benzoate (CAS 70429-38-8), with molecular formula C48H68INO14 and molecular weight 1013.37 g/mol. IUPAC: [4-hydroxy-6-[4-hydroxy-6-[4-hydroxy-6-[[14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl] 4-amino-3-(131I)iodobenzoate.
Chemical Property Profile of I131-Digitoxinyl benzoate
Property Insights of I131-Digitoxinyl benzoate
The XLogP value of 4.5 indicates that I131-Digitoxinyl benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 215.0 Ų indicates high polarity, suggesting I131-Digitoxinyl benzoate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, I131-Digitoxinyl benzoate has 5 hydrogen bond donor(s) and 15 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of I131-Digitoxinyl benzoate?
The CAS number of I131-Digitoxinyl benzoate is 70429-38-8.
What is the molecular formula of I131-Digitoxinyl benzoate?
The molecular formula of I131-Digitoxinyl benzoate is C48H68INO14.
What is the molecular weight of I131-Digitoxinyl benzoate?
The molecular weight of I131-Digitoxinyl benzoate is 1013.37 g/mol.
Where can I buy I131-Digitoxinyl benzoate?
You can request a quote for I131-Digitoxinyl benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for I131-Digitoxinyl benzoate?
Yes, KEHONG BIO provides custom synthesis services for I131-Digitoxinyl benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.