C31H43Cl2NO4
TL;DR: C31H43Cl2NO4 (CAS 60696-44-8) is a chemical compound with molecular formula C31H43Cl2NO4 and molecular weight 563.26 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(4aS,4bR,6aS,8S,10aS,10bS,12aS)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]chromen-8-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate
Also Known As: Acetic acid, (4-(bis(2-chloroethyl)amino)phenyl)-, 17-oxo-D-homo-17a-oxaandrostan-3-yl ester, Acetic acid, (p-(bis(2-chloroethyl)amino)phenyl)-, 10a,12a-dimethyl-2-oxohexahydro-5-alpha-2H-phenanthro(2,1-b)pyran-8-yl ester, 5,12-Naphthacenedione, 9-acetyl-7-((3-amino-2,3,6-trideoxy-beta-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,9,11-trihydroxy-, hydrochloride, (7R-cis)-, 9-Acetyl-7-((3-amino-2,3,6-trideoxy-beta-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,9,11-trihydroxy-5,12-naphthacenedione hydrochloride, (7R-cis)-, 3beta-[4-[Bis(2-chloroethyl)amino]phenylacetyloxy]-17a-oxa-D-homo-5alpha-androstan-17-one
| Molecular Formula | C31H43Cl2NO4 |
|---|---|
| Molecular Weight | 563.26 g/mol |
| LogP | 7.2 |
| Topological Polar Surface Area | 55.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 9 |
| Exact Mass | 563.2569 |
| Heavy Atoms | 38 |
| Complexity | 842.0 |
Chemical Identifiers
| CAS Number | 60696-44-8 |
|---|---|
| SMILES | C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC(=O)O4)C)OC(=O)CC5=CC=C(C=C5)N(CCCl)CCCl |
| InChIKey | XXZUHCQHMHDQFR-AYQCGTONSA-N |
Product Overview
C31H43Cl2NO4 (CAS 60696-44-8), with molecular formula C31H43Cl2NO4 and molecular weight 563.26 g/mol. IUPAC: [(4aS,4bR,6aS,8S,10aS,10bS,12aS)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]chromen-8-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate.
Chemical Property Profile of C31H43Cl2NO4
Property Insights of C31H43Cl2NO4
The XLogP value of 7.2 indicates that C31H43Cl2NO4 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 55.8 Ų, C31H43Cl2NO4 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, C31H43Cl2NO4 has 0 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of C31H43Cl2NO4?
The CAS number of C31H43Cl2NO4 is 60696-44-8.
What is the molecular formula of C31H43Cl2NO4?
The molecular formula of C31H43Cl2NO4 is C31H43Cl2NO4.
What is the molecular weight of C31H43Cl2NO4?
The molecular weight of C31H43Cl2NO4 is 563.26 g/mol.
Where can I buy C31H43Cl2NO4?
You can request a quote for C31H43Cl2NO4 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C31H43Cl2NO4?
Yes, KEHONG BIO provides custom synthesis services for C31H43Cl2NO4 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.