7-O-((Methylthio)methyl)paclitaxel
TL;DR: 7-O-((Methylthio)methyl)paclitaxel (CAS 160237-25-2) is a chemical compound with molecular formula C49H55NO14S and molecular weight 913.33 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-9-(methylsulfanylmethoxy)-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Also Known As: 7-methylthiomethylpaclitaxel, 7-((Methylthio)methyl)paclitaxel, 7-methylthiomethyl-paclitaxel, 7-O-((Methylthio)methyl)paclitaxel, Paclitaxel, 7-((Methylthio)methyl)-
| Molecular Formula | C49H55NO14S |
|---|---|
| Molecular Weight | 913.33 g/mol |
| LogP | 5.0805 |
| Topological Polar Surface Area | 210.29 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 15 |
| Rotatable Bonds | 13 |
| Exact Mass | 913.33435 |
| Heavy Atoms | 65 |
| Complexity | 2341.2666 |
Chemical Identifiers
| CAS Number | 160237-25-2 |
|---|---|
| SMILES | CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)OCSC)C)OC(=O)C |
Product Overview
7-O-((Methylthio)methyl)paclitaxel (CAS 160237-25-2), with molecular formula C49H55NO14S and molecular weight 913.33 g/mol. IUPAC: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-9-(methylsulfanylmethoxy)-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.
Chemical Property Profile of 7-O-((Methylthio)methyl)paclitaxel
Property Insights of 7-O-((Methylthio)methyl)paclitaxel
The XLogP value of 5.0805 indicates that 7-O-((Methylthio)methyl)paclitaxel is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 210.29 Ų indicates high polarity, suggesting 7-O-((Methylthio)methyl)paclitaxel may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 7-O-((Methylthio)methyl)paclitaxel has 3 hydrogen bond donor(s) and 15 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 7-O-((Methylthio)methyl)paclitaxel?
The CAS number of 7-O-((Methylthio)methyl)paclitaxel is 160237-25-2.
What is the molecular formula of 7-O-((Methylthio)methyl)paclitaxel?
The molecular formula of 7-O-((Methylthio)methyl)paclitaxel is C49H55NO14S.
What is the molecular weight of 7-O-((Methylthio)methyl)paclitaxel?
The molecular weight of 7-O-((Methylthio)methyl)paclitaxel is 913.33 g/mol.
Where can I buy 7-O-((Methylthio)methyl)paclitaxel?
You can request a quote for 7-O-((Methylthio)methyl)paclitaxel directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 7-O-((Methylthio)methyl)paclitaxel?
Yes, KEHONG BIO provides custom synthesis services for 7-O-((Methylthio)methyl)paclitaxel and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.