17-((3-(Bis(2-chloroethyl)amino)-4-methylbenzoyl)oxy)-3-aza-A-homoandrost-4A-en-4-one
TL;DR: 17-((3-(Bis(2-chloroethyl)amino)-4-methylbenzoyl)oxy)-3-aza-A-homoandrost-4A-en-4-one (CAS 157757-81-8) is a chemical compound with molecular formula C31H42Cl2N2O3 and molecular weight 560.26 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1S,3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-7-oxo-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-1-yl] 3-[bis(2-chloroethyl)amino]-4-methylbenzoate
Also Known As: 17-((3-(Bis(2-chloroethyl)amino)-4-methylbenzoyl)oxy)-3-aza-A-homoandrost-4A-en-4-one, 3-Aza-A-homoandrost-4a-en-4-one, 17-((3-(bis(2-chloroethyl)amino)-4-methylbenzoyl)oxy)-, (17-beta)-, (1S,2R,11R,12S,15S,16S)-2,16-dimethyl-6-oxo-5-azatetracyclo[9.7.0.02,8.012,16]octadec-7-en-15-yl 3-[bis(2-chloroethyl)amino]-4-methylbenzoate, (5aR,5bS,7aS,8S,10aS,10bR)-2-Hydroxy-5a,7a-dimethyl-4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-tetradecahydrocyclopenta[5,6]naphtho[1,2-d]azepin-8-yl 3-[bis(2-chloroethyl)amino]-4-methylbenzoate, [(1S,3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-7-oxo-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-1-yl] 3-[bis(2-chloroethyl)amino]-4-methylbenzoate
| Molecular Formula | C31H42Cl2N2O3 |
|---|---|
| Molecular Weight | 560.26 g/mol |
| LogP | 6.8 |
| Topological Polar Surface Area | 58.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 8 |
| Exact Mass | 560.25726 |
| Heavy Atoms | 38 |
| Complexity | 921.0 |
Chemical Identifiers
| CAS Number | 157757-81-8 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)C(=O)O[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)NCC[C@]45C)C)N(CCCl)CCCl |
| InChIKey | LNWRZLIDMYRTDF-MAOMSRCWSA-N |
Product Overview
17-((3-(Bis(2-chloroethyl)amino)-4-methylbenzoyl)oxy)-3-aza-A-homoandrost-4A-en-4-one (CAS 157757-81-8), with molecular formula C31H42Cl2N2O3 and molecular weight 560.26 g/mol. IUPAC: [(1S,3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-7-oxo-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-1-yl] 3-[bis(2-chloroethyl)amino]-4-methylbenzoate.
Chemical Property Profile of 17-((3-(Bis(2-chloroethyl)amino)-4-methylbenzoyl)oxy)-3-aza-A-homoandrost-4A-en-4-one
Property Insights of 17-((3-(Bis(2-chloroethyl)amino)-4-methylbenzoyl)oxy)-3-aza-A-homoandrost-4A-en-4-one
The XLogP value of 6.8 indicates that 17-((3-(Bis(2-chloroethyl)amino)-4-methylbenzoyl)oxy)-3-aza-A-homoandrost-4A-en-4-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 58.6 Ų, 17-((3-(Bis(2-chloroethyl)amino)-4-methylbenzoyl)oxy)-3-aza-A-homoandrost-4A-en-4-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 17-((3-(Bis(2-chloroethyl)amino)-4-methylbenzoyl)oxy)-3-aza-A-homoandrost-4A-en-4-one has 1 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 17-((3-(Bis(2-chloroethyl)amino)-4-methylbenzoyl)oxy)-3-aza-A-homoandrost-4A-en-4-one?
The CAS number of 17-((3-(Bis(2-chloroethyl)amino)-4-methylbenzoyl)oxy)-3-aza-A-homoandrost-4A-en-4-one is 157757-81-8.
What is the molecular formula of 17-((3-(Bis(2-chloroethyl)amino)-4-methylbenzoyl)oxy)-3-aza-A-homoandrost-4A-en-4-one?
The molecular formula of 17-((3-(Bis(2-chloroethyl)amino)-4-methylbenzoyl)oxy)-3-aza-A-homoandrost-4A-en-4-one is C31H42Cl2N2O3.
What is the molecular weight of 17-((3-(Bis(2-chloroethyl)amino)-4-methylbenzoyl)oxy)-3-aza-A-homoandrost-4A-en-4-one?
The molecular weight of 17-((3-(Bis(2-chloroethyl)amino)-4-methylbenzoyl)oxy)-3-aza-A-homoandrost-4A-en-4-one is 560.26 g/mol.
Where can I buy 17-((3-(Bis(2-chloroethyl)amino)-4-methylbenzoyl)oxy)-3-aza-A-homoandrost-4A-en-4-one?
You can request a quote for 17-((3-(Bis(2-chloroethyl)amino)-4-methylbenzoyl)oxy)-3-aza-A-homoandrost-4A-en-4-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 17-((3-(Bis(2-chloroethyl)amino)-4-methylbenzoyl)oxy)-3-aza-A-homoandrost-4A-en-4-one?
Yes, KEHONG BIO provides custom synthesis services for 17-((3-(Bis(2-chloroethyl)amino)-4-methylbenzoyl)oxy)-3-aza-A-homoandrost-4A-en-4-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.