Estriol 3-sulfate 16-glucuronide
TL;DR: Estriol 3-sulfate 16-glucuronide (CAS 4661-65-8) is a chemical compound with molecular formula C24H32O12S and molecular weight 544.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,16R,17R)-17-hydroxy-13-methyl-3-sulfooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid
Also Known As: Estriol 3-sulfate 16-glucuronide, estriol3-sulfate16-glucuronide, Estriol-3-sulfate-16-glucosiduronate, Estriol 3-sulphate 16-glucuronide, Estriol 3-sulfate 16-glucuronoside
| Molecular Formula | C24H32O12S |
|---|---|
| Molecular Weight | 544.16 g/mol |
| LogP | 0.5 |
| Topological Polar Surface Area | 209.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 5 |
| Exact Mass | 544.16144 |
| Heavy Atoms | 37 |
| Complexity | 969.0 |
Chemical Identifiers
| CAS Number | 4661-65-8 |
|---|---|
| SMILES | C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)OS(=O)(=O)O |
| InChIKey | ATNWFRGUDKUYOG-SUPAOECSSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Estriol 3-sulfate 16-glucuronide (CAS 4661-65-8), with molecular formula C24H32O12S and molecular weight 544.16 g/mol. IUPAC: (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,16R,17R)-17-hydroxy-13-methyl-3-sulfooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid.
Chemical Property Profile of Estriol 3-sulfate 16-glucuronide
Property Insights of Estriol 3-sulfate 16-glucuronide
The XLogP value of 0.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Estriol 3-sulfate 16-glucuronide. The TPSA of 209.0 Ų indicates high polarity, suggesting Estriol 3-sulfate 16-glucuronide may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Estriol 3-sulfate 16-glucuronide has 6 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Estriol 3-sulfate 16-glucuronide?
The CAS number of Estriol 3-sulfate 16-glucuronide is 4661-65-8.
What is the molecular formula of Estriol 3-sulfate 16-glucuronide?
The molecular formula of Estriol 3-sulfate 16-glucuronide is C24H32O12S.
What is the molecular weight of Estriol 3-sulfate 16-glucuronide?
The molecular weight of Estriol 3-sulfate 16-glucuronide is 544.16 g/mol.
Where can I buy Estriol 3-sulfate 16-glucuronide?
You can request a quote for Estriol 3-sulfate 16-glucuronide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Estriol 3-sulfate 16-glucuronide?
Yes, KEHONG BIO provides custom synthesis services for Estriol 3-sulfate 16-glucuronide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.