4-Deacetyltaxol
TL;DR: 4-Deacetyltaxol (CAS 160511-46-6) is a chemical compound with molecular formula C45H49NO13 and molecular weight 811.3204 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,4,9-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Also Known As: 4-Deacetyltaxol, 4-Deacetyl-taxol, 4-Deacetylpaclitaxel, Benzenepropanoic acid,beta-(benzoylamino)-alpha-hydroxy-, 6-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11,12b-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (2aR-(2aalpha,4beta,4abeta,6beta,9alpha(alphaR*,betaS*),11alpha,12alpha,12aalpha,12balpha))-, (1S)-10beta-Acetoxy-2alpha-(benzoyloxy)-5beta,20-epoxy-1,4alpha,7beta-trihydroxy-13alpha-[[(2R,3S)-2-hydroxy-3-(benzoylamino)-3-phenylpropionyl]oxy]tax-11-en-9-one
Technical Specifications
| Molecular Formula | C45H49NO13 |
| Molecular Weight | 811.3204 g/mol |
| XLogP | 1.9 |
| Topological Polar Surface Area (TPSA) | 215.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 12 |
| Exact Mass | 811.3204 Da |
| Heavy Atoms | 59 |
| Complexity | 1680.0 |
| 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)O)O)C)OC(=O)C |
| InChIKey | FCMGXYOFDLQWFD-MHHARFCSSA-N |
Chemical Property Profile of 4-Deacetyltaxol
Property Insights of 4-Deacetyltaxol
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Deacetyltaxol. The TPSA of 215.0 Ų indicates high polarity, suggesting 4-Deacetyltaxol may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 4-Deacetyltaxol has 5 hydrogen bond donor(s) and 13 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of 4-Deacetyltaxol?
The CAS number of 4-Deacetyltaxol is 160511-46-6.
What is the molecular formula of 4-Deacetyltaxol?
The molecular formula of 4-Deacetyltaxol is C45H49NO13.
What is the molecular weight of 4-Deacetyltaxol?
The molecular weight of 4-Deacetyltaxol is 811.3204 g/mol.
Where can I buy 4-Deacetyltaxol?
You can request a quote for 4-Deacetyltaxol directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 4-Deacetyltaxol?
Yes, CoreyChem provides custom synthesis services for 4-Deacetyltaxol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.