Estriol-16alpha-glucuronyl-6-aminobutyl-ethyl-isoluminol
TL;DR: Estriol-16alpha-glucuronyl-6-aminobutyl-ethyl-isoluminol (CAS 76648-58-3) is a chemical compound with molecular formula C38H50N4O10 and molecular weight 722.35 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,3S,4S,5R,6R)-6-[[(13S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-N-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butyl]-3,4,5-trihydroxyoxane-2-carboxamide
Also Known As: E3-16-G-Abei, Estriol-16alpha-glucuronyl-6-aminobutyl-ethyl-isoluminol, (2S,3S,4S,5R,6R)-6-[[(13S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-N-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butyl]-3,4,5-trihydroxyoxane-2-carboxamide, beta-D-Glucopyranosiduronamide, (16alpha,17beta)-3,17-dihydroxyestra-1,3,5(10)-trien-16-yl N-(4-(ethyl(1,2,3,4-tetrahydro-1,4-dioxo-6-phthalazinyl)amino)butyl)-
| Molecular Formula | C38H50N4O10 |
|---|---|
| Molecular Weight | 722.35 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 210.0 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 10 |
| Exact Mass | 722.3527 |
| Heavy Atoms | 52 |
| Complexity | 1310.0 |
Chemical Identifiers
| CAS Number | 76648-58-3 |
|---|---|
| SMILES | CCN(CCCCNC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC3C4CCC5=C(C4CC[C@@]3([C@@H]2O)C)C=CC(=C5)O)O)O)O)C6=CC7=C(C=C6)C(=O)NNC7=O |
| InChIKey | AVLRROMPAUCUCH-FHVVNJAGSA-N |
Product Overview
Estriol-16alpha-glucuronyl-6-aminobutyl-ethyl-isoluminol (CAS 76648-58-3), with molecular formula C38H50N4O10 and molecular weight 722.35 g/mol. IUPAC: (2S,3S,4S,5R,6R)-6-[[(13S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-N-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butyl]-3,4,5-trihydroxyoxane-2-carboxamide.
Chemical Property Profile of Estriol-16alpha-glucuronyl-6-aminobutyl-ethyl-isoluminol
Property Insights of Estriol-16alpha-glucuronyl-6-aminobutyl-ethyl-isoluminol
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Estriol-16alpha-glucuronyl-6-aminobutyl-ethyl-isoluminol. The TPSA of 210.0 Ų indicates high polarity, suggesting Estriol-16alpha-glucuronyl-6-aminobutyl-ethyl-isoluminol may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Estriol-16alpha-glucuronyl-6-aminobutyl-ethyl-isoluminol has 8 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Estriol-16alpha-glucuronyl-6-aminobutyl-ethyl-isoluminol?
The CAS number of Estriol-16alpha-glucuronyl-6-aminobutyl-ethyl-isoluminol is 76648-58-3.
What is the molecular formula of Estriol-16alpha-glucuronyl-6-aminobutyl-ethyl-isoluminol?
The molecular formula of Estriol-16alpha-glucuronyl-6-aminobutyl-ethyl-isoluminol is C38H50N4O10.
What is the molecular weight of Estriol-16alpha-glucuronyl-6-aminobutyl-ethyl-isoluminol?
The molecular weight of Estriol-16alpha-glucuronyl-6-aminobutyl-ethyl-isoluminol is 722.35 g/mol.
Where can I buy Estriol-16alpha-glucuronyl-6-aminobutyl-ethyl-isoluminol?
You can request a quote for Estriol-16alpha-glucuronyl-6-aminobutyl-ethyl-isoluminol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Estriol-16alpha-glucuronyl-6-aminobutyl-ethyl-isoluminol?
Yes, KEHONG BIO provides custom synthesis services for Estriol-16alpha-glucuronyl-6-aminobutyl-ethyl-isoluminol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.