| CAS Number | 173101-56-9 |
| Catalog Number | AG00AKOU(AGN-PC-0QA8WN) |
| Chemical Name | Taxol F |
| IUPAC Name | [4,12-diacetyloxy-1,9-dihydroxy-15-[2-hydroxy-3-phenyl-3-[(2-phenylacetyl)amino]propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate |
| InChI | InChI=1S/C48H53NO14/c1-26-32(61-44(57)38(54)37(30-18-12-8-13-19-30)49-35(53)22-29-16-10-7-11-17-29)24-48(58)42(62-43(56)31-20-14-9-15-21-31)40-46(6,33(52)23-34-47(40,25-59-34)63-28(3)51)41(55)39(60-27(2)50)36(26)45(48,4)5/h7-21,32-34,37-40,42,52,54,58H,22-25H2,1-6H3,(H,49,53) |
| InChI Key | ZNHNNRQMRNHUFB-UHFFFAOYSA-N |
| MDL Number | MFCD16038054 |
| Molecular Formula | C48H53NO14 |
| Molecular Weight | 867.9327 |
| SMILES | CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)Cc6ccccc6)c7ccccc7)C(=C1C5(C)C)C |
| Synonyms | NITINE(BENZYL ANALOG OF TAXOL)(P),
173101-56-9,
|
| Complexity | 1810 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 867.347g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 63 |
| Hydrogen Bond Acceptor Count | 14 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 867.945g/mol |
| Monoisotopic Mass | 867.347g/mol |
| Rotatable Bond Count | 15 |
| Topological Polar Surface Area | 221A^2 |
| Undefined Atom Stereocenter Count | 11 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number