estramustine
TL;DR: estramustine (CAS 2998-57-4) is a chemical compound with molecular formula C23H31Cl2NO3 and molecular weight 439.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) N,N-bis(2-chloroethyl)carbamate
Also Known As: estramustine, Estracyt, Emcyt, Estramustinphosphate, Estramustinum [INN-Latin]
| Molecular Formula | C23H31Cl2NO3 |
|---|---|
| Molecular Weight | 439.17 g/mol |
| LogP | 4.0 |
| Topological Polar Surface Area | 49.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 439.1681 |
| Heavy Atoms | 29 |
| Complexity | 584.0 |
Chemical Identifiers
| CAS Number | 2998-57-4 |
|---|---|
| SMILES | CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl |
| InChIKey | FRPJXPJMRWBBIH-UHFFFAOYSA-N |
Product Overview
estramustine (CAS 2998-57-4), with molecular formula C23H31Cl2NO3 and molecular weight 439.17 g/mol. IUPAC: (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) N,N-bis(2-chloroethyl)carbamate.
Chemical Property Profile of estramustine
Property Insights of estramustine
The XLogP value of 4.0 indicates that estramustine is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 49.8 Ų, estramustine exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, estramustine has 1 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of estramustine?
The CAS number of estramustine is 2998-57-4.
What is the molecular formula of estramustine?
The molecular formula of estramustine is C23H31Cl2NO3.
What is the molecular weight of estramustine?
The molecular weight of estramustine is 439.17 g/mol.
Where can I buy estramustine?
You can request a quote for estramustine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for estramustine?
Yes, KEHONG BIO provides custom synthesis services for estramustine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.