| CAS Number | 700367-34-6 |
| Catalog Number | AG00FDDX(AGN-PC-0TXIRN) |
| Chemical Name | Docetaxel (hydrate) |
| IUPAC Name | [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;hydrate |
| InChI | InChI=1S/C43H53NO14.H2O/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45;/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52);1H2/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+;/m0./s1 |
| InChI Key | YWKYKORYUFJSCV-XKIQGVRMSA-N |
| MDL Number | MFCD00871399 |
| Molecular Formula | C43H55NO15 |
| Molecular Weight | 825.8945 |
| SMILES | CC(C1=C(C)[C@@H](OC([C@H](O)[C@@H](NC(OC(C)(C)C)=O)C2=CC=CC=C2)=O)C3)(C)[C@]3(O)[C@@H](OC(C4=CC=CC=C4)=O)[C@@]([C@@](CO5)(OC(C)=O)[C@@]5([H])C[C@@H]6O)([H])[C@]6(C)C([C@@H]1O)=O.O |
| Synonyms | SCHEMBL121909,
700367-34-6,
|
| Complexity | 1660 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 11 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 825.357g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 59 |
| Hydrogen Bond Acceptor Count | 15 |
| Hydrogen Bond Donor Count | 6 |
| Isotope Atom Count | 0 |
| Molecular Weight | 825.905g/mol |
| Monoisotopic Mass | 825.357g/mol |
| Rotatable Bond Count | 13 |
| Topological Polar Surface Area | 225A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number