| CAS Number | 1638286-64-2 |
| Catalog Number | AG01CBBY(AGN-PC-0WOZXU) |
| Chemical Name | De-boc Cabazitaxel |
| IUPAC Name | [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-amino-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-9,12-dimethoxy-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/C40H49NO12/c1-21-25(51-36(46)30(43)29(41)23-14-10-8-11-15-23)19-40(47)34(52-35(45)24-16-12-9-13-17-24)32-38(5,33(44)31(49-7)28(21)37(40,3)4)26(48-6)18-27-39(32,20-50-27)53-22(2)42/h8-17,25-27,29-32,34,43,47H,18-20,41H2,1-7H3/t25-,26-,27+,29-,30+,31+,32-,34-,38+,39-,40+/m0/s1 |
| InChI Key | ONJGHPJYUCCBGB-KWIOUIIFSA-N |
| MDL Number | MFCD31654062 |
| Molecular Formula | C40H49NO12 |
| Molecular Weight | 735.8166 |
| SMILES | CO[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](N)c6ccccc6)C(=C([C@@H](OC)C(=O)[C@]13C)C5(C)C)C |
| Synonyms | De-boc Cabazitaxel,
SCHEMBL15416688,
1638286-64-2,
|
| Complexity | 1470 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 11 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 735.325g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 53 |
| Hydrogen Bond Acceptor Count | 13 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 735.827g/mol |
| Monoisotopic Mass | 735.325g/mol |
| Rotatable Bond Count | 12 |
| Topological Polar Surface Area | 190A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number