Compound 18
TL;DR: Compound 18 (CAS 31112-66-0) is a chemical compound with molecular formula C27H29NO4S and molecular weight 463.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,3R)-3-(4-hydroxyphenyl)-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
Also Known As: Compound 18, 1xp9, (2S,3R)-3-(4-HYDROXYPHENYL)-2-(4-{[(2S)-2-PYRROLIDIN-1-YLPROPYL]OXY}PHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL, AIJ, N-(3-Acetamido-5-N-methylacetamido-2,4,6-triiodobenzoyl)-2-amino-2-deoxy-D-glucitol
| Molecular Formula | C27H29NO4S |
|---|---|
| Molecular Weight | 463.18 g/mol |
| LogP | 5.5 |
| Topological Polar Surface Area | 87.5 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 463.18173 |
| Heavy Atoms | 33 |
| Complexity | 601.0 |
Chemical Identifiers
| CAS Number | 31112-66-0 |
|---|---|
| SMILES | C[C@@H](COC1=CC=C(C=C1)[C@H]2[C@H](SC3=C(O2)C=CC(=C3)O)C4=CC=C(C=C4)O)N5CCCC5 |
| InChIKey | UZOOIPXOYYJULJ-RHLLTPQKSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Compound 18 (CAS 31112-66-0), with molecular formula C27H29NO4S and molecular weight 463.18 g/mol. IUPAC: (2S,3R)-3-(4-hydroxyphenyl)-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol.
Chemical Property Profile of Compound 18
Property Insights of Compound 18
The XLogP value of 5.5 indicates that Compound 18 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 87.5 Ų falls within the moderate polarity range, balancing permeability and solubility for Compound 18. Following Lipinski's Rule of Five, Compound 18 has 2 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Compound 18?
The CAS number of Compound 18 is 31112-66-0.
What is the molecular formula of Compound 18?
The molecular formula of Compound 18 is C27H29NO4S.
What is the molecular weight of Compound 18?
The molecular weight of Compound 18 is 463.18 g/mol.
Where can I buy Compound 18?
You can request a quote for Compound 18 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Compound 18?
Yes, KEHONG BIO provides custom synthesis services for Compound 18 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.