Estradiol Mustard
TL;DR: Estradiol Mustard (CAS 22966-79-6) is a chemical compound with molecular formula C42H50Cl4N2O4 and molecular weight 786.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(8R,9S,13S,14S,17S)-3-[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate
Also Known As: Estradiol mustard, Oestradiol mustard, Estradiolmustard, NCI-C01570, ESTRADIOL 3,17-MUSTARD
| Molecular Formula | C42H50Cl4N2O4 |
|---|---|
| Molecular Weight | 786.25 g/mol |
| LogP | 9.2 |
| Topological Polar Surface Area | 59.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 18 |
| Exact Mass | 788.2495 |
| Heavy Atoms | 52 |
| Complexity | 1120.0 |
| Melting Point | 104 to 65.0 °C (freeze dried) |
| Solubility | Insoluble (NTP, 1992) |
Chemical Identifiers
| CAS Number | 22966-79-6 |
|---|---|
| SMILES | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CC4=CC=C(C=C4)N(CCCl)CCCl)CCC5=C3C=CC(=C5)OC(=O)CC6=CC=C(C=C6)N(CCCl)CCCl |
| InChIKey | LRSFXIJGHRPOQQ-VZRQQIPSSA-N |
Product Overview
Estradiol Mustard (CAS 22966-79-6), with molecular formula C42H50Cl4N2O4 and molecular weight 786.25 g/mol. IUPAC: [(8R,9S,13S,14S,17S)-3-[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate.
Chemical Property Profile of Estradiol Mustard
Property Insights of Estradiol Mustard
The XLogP value of 9.2 indicates that Estradiol Mustard is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 59.1 Ų, Estradiol Mustard exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Estradiol Mustard has 0 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 Estradiol Mustard?
The CAS number of Estradiol Mustard is 22966-79-6.
What is the molecular formula of Estradiol Mustard?
The molecular formula of Estradiol Mustard is C42H50Cl4N2O4.
What is the molecular weight of Estradiol Mustard?
The molecular weight of Estradiol Mustard is 786.25 g/mol.
Where can I buy Estradiol Mustard?
You can request a quote for Estradiol Mustard directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Estradiol Mustard?
Yes, KEHONG BIO provides custom synthesis services for Estradiol Mustard and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.