Chemical Name - Tacrolimus
Mol Weight - 804.027
Smiles - C[C@H](C[C@@H]1OC)[C@@](C(C(N(CCCC2)[C@@H]2C(O[C@@H]([C@H](C)[C@H](CC([C@H](CC=C)/C=C(C)/C[C@H](C)C2)=O)O)/C(/C)=C/[C@H](CC[C@H]3O)C[C@H]3OC)=O)=O)=O)(O)O[C@@H]1[C@H]2OC
Mol Weight - 804.027
Smiles - C[C@H](C[C@@H]1OC)[C@@](C(C(N(CCCC2)[C@@H]2C(O[C@@H]([C@H](C)[C@H](CC([C@H](CC=C)/C=C(C)/C[C@H](C)C2)=O)O)/C(/C)=C/[C@H](CC[C@H]3O)C[C@H]3OC)=O)=O)=O)(O)O[C@@H]1[C@H]2OC
| Property Value | |
| Mol Name | Tacrolimus |
| Molweight | 804.027 |
| Monoisotopic Mass | 803.481979 |
| Clogp | 5.1075 |
| Clogs | -5.676 |
| H Acceptors | 13 |
| H Donors | 3 |
| Total Surface Area | 619.92 |
| Relative Psa | 0.23392 |
| Polar Surface Area | 178.36 |
| Druglikeness | -0.8866 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.35088 |
| Molecular Flexibility | 0.39029 |
| Molecular Complexity | 0.97692 |
| Fragments | 1 |
| Non H Atoms | 57 |
| Non Ch Atoms | 13 |
| Electronegative Atoms | 13 |
| Stereo Centers | 14 |
| Rotatable Bonds | 7 |
| Rings Closures | 4 |
| Small Rings | 3 |
| Sp3 Atoms | 42 |
| Amides | 1 |
| Smiles | C[C@H](C[C@@H]1OC)[C@@](C(C(N(CCCC2)[C@@H]2C(O[C@@H]([C@H](C)[C@H](CC([C@H](CC=C)/C=C(C)/C[C@H](C)C2)=O)O)/C(/C)=C/[C@H](CC[C@H]3O)C[C@H]3OC)=O)=O)=O)(O)O[C@@H]1[C@H]2OC |
| InChIKey | InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,1 |
| InChI | QJJXYPPXXYFBGM-BRRXYBEZSA-N |
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