4,4-Bis(acetylsarcosyl)synestrol
TL;DR: 4,4-Bis(acetylsarcosyl)synestrol (CAS 91147-86-3) is a chemical compound with molecular formula C48H54Cl4N4O6 and molecular weight 922.28 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S)-2-[N-acetyl-4-[(2E,4E)-4-[4-[acetyl-[(1S)-2-[4-[bis(2-chloroethyl)amino]phenyl]-1-carboxyethyl]amino]phenyl]hexa-2,4-dien-3-yl]anilino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
Also Known As: Xtl 51, 4,4-Bis(acetylsarcosyl)synestrol, (2S)-2-[N-acetyl-4-[(2E,4E)-4-[4-[acetyl-[(1S)-2-[4-[bis(2-chloroethyl)amino]phenyl]-1-carboxyethyl]amino]phenyl]hexa-2,4-dien-3-yl]anilino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid, DL-Phenylalanine, N-acetyl-4-(bis(2-chloroethyl)amino)-, (1,2-diethylidene-1,2-ethanediyl)di-4,1-phenylene ester, (2S)-2-[N-acetyl-4-[(2E,4E)-4-[4-[acetyl-[(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-hydroxy-1-oxopropan-2-yl]amino]phenyl]hexa-2,4-dien-3-yl]anilino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
| Molecular Formula | C48H54Cl4N4O6 |
|---|---|
| Molecular Weight | 922.28 g/mol |
| LogP | 9.859 |
| Topological Polar Surface Area | 121.7 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 23 |
| Exact Mass | 922.2797 |
| Heavy Atoms | 62 |
| Complexity | 1996.691 |
Chemical Identifiers
| CAS Number | 91147-86-3 |
|---|---|
| SMILES | C/C=C(/C(=C/C)/C1=CC=C(C=C1)N(C(=O)C)[C@H](C(=O)O)CC2=CC=C(C=C2)N(CCCl)CCCl)\C3=CC=C(C=C3)N(C(=O)C)[C@H](C(=O)O)CC4=CC=C(C=C4)N(CCCl)CCCl |
Product Overview
4,4-Bis(acetylsarcosyl)synestrol (CAS 91147-86-3), with molecular formula C48H54Cl4N4O6 and molecular weight 922.28 g/mol. IUPAC: (2S)-2-[N-acetyl-4-[(2E,4E)-4-[4-[acetyl-[(1S)-2-[4-[bis(2-chloroethyl)amino]phenyl]-1-carboxyethyl]amino]phenyl]hexa-2,4-dien-3-yl]anilino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid.
Chemical Property Profile of 4,4-Bis(acetylsarcosyl)synestrol
Property Insights of 4,4-Bis(acetylsarcosyl)synestrol
The XLogP value of 9.859 indicates that 4,4-Bis(acetylsarcosyl)synestrol is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 121.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 4,4-Bis(acetylsarcosyl)synestrol. Following Lipinski's Rule of Five, 4,4-Bis(acetylsarcosyl)synestrol has 2 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 4,4-Bis(acetylsarcosyl)synestrol?
The CAS number of 4,4-Bis(acetylsarcosyl)synestrol is 91147-86-3.
What is the molecular formula of 4,4-Bis(acetylsarcosyl)synestrol?
The molecular formula of 4,4-Bis(acetylsarcosyl)synestrol is C48H54Cl4N4O6.
What is the molecular weight of 4,4-Bis(acetylsarcosyl)synestrol?
The molecular weight of 4,4-Bis(acetylsarcosyl)synestrol is 922.28 g/mol.
Where can I buy 4,4-Bis(acetylsarcosyl)synestrol?
You can request a quote for 4,4-Bis(acetylsarcosyl)synestrol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4,4-Bis(acetylsarcosyl)synestrol?
Yes, KEHONG BIO provides custom synthesis services for 4,4-Bis(acetylsarcosyl)synestrol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.