Chemical Name - Paclitaxel
Mol Weight - 853.915
Smiles - CC(C)([C@@](C1)([C@H](C([C@]2([C@@H](C[C@@H]3O)OC2)OC(C)=O)[C@]3(C)C([C@@H]2OC(C)=O)=O)OC(c3ccccc3)=O)O)C2=C(C)[C@H]1OC([C@@H]([C@H](c1ccccc1)NC(c1ccccc1)=O)O)=O
Mol Weight - 853.915
Smiles - CC(C)([C@@](C1)([C@H](C([C@]2([C@@H](C[C@@H]3O)OC2)OC(C)=O)[C@]3(C)C([C@@H]2OC(C)=O)=O)OC(c3ccccc3)=O)O)C2=C(C)[C@H]1OC([C@@H]([C@H](c1ccccc1)NC(c1ccccc1)=O)O)=O
| Property Value | |
| Mol Name | Paclitaxel |
| Molweight | 853.915 |
| Monoisotopic Mass | 853.330959 |
| Clogp | 3.188 |
| Clogs | -6.289 |
| H Acceptors | 15 |
| H Donors | 4 |
| Total Surface Area | 605.19 |
| Relative Psa | 0.29577 |
| Polar Surface Area | 221.29 |
| Druglikeness | 0.82049 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.32258 |
| Molecular Flexibility | 0.26595 |
| Molecular Complexity | 1.1053 |
| Fragments | 1 |
| Non H Atoms | 62 |
| Non Ch Atoms | 15 |
| Electronegative Atoms | 15 |
| Stereo Centers | 11 |
| Rotatable Bonds | 14 |
| Rings Closures | 7 |
| Small Rings | 6 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3 Atoms | 29 |
| Symmetric Atoms | 7 |
| Amides | 1 |
| Smiles | CC(C)([C@@](C1)([C@H](C([C@]2([C@@H](C[C@@H]3O)OC2)OC(C)=O)[C@]3(C)C([C@@H]2OC(C)=O)=O)OC(c3ccccc3)=O)O)C2=C(C)[C@H]1OC([C@@H]([C@H](c1ccccc1)NC(c1ccccc1)=O)O)=O |
| InChIKey | InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2) |
| InChI | RCINICONZNJXQF-SCEVTEGJSA-N |
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1 - Paclitaxel
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