| BioID | bio197152 |
|---|
| Name | None |
|---|
| ChEMBL ID | CHEMBL553661 |
|---|
| Molecular Formula | C40H49F4NO15 |
|---|
| Molecular Weight | 859.82 |
|---|
| Molecular Weight (Monoisotopic) | 859.3038 |
|---|
| Type | Small molecule |
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| Max Phase | -- |
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| Target ID | Tar81 |
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| Target Name | None |
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| Synonyms | SB-T-12821-2 |
|---|
| Smiles | CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3cccc(F)c3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O |
|---|
| Inchi | InChI=1S/C40H49F4NO15/c1-17-22(57-33(52)26(49)29(40(42,43)44)45-34(53)60-35(4,5)6)15-39(54)31(58-32(51)20-11-10-12-21(41)13-20)28-37(9,23(48)14-24-38(28,16-55-24)59-19(3)47)30(50)27(56-18(2)46)25(17)36(39,7)8/h10-13,22-24,26-29,31,48-49,54H,14-16H2,1-9H3,(H,45,53)/t22-,23-,24+,26+,27+,28-,29+,31-,37+,38-,39+/m0/s1 |
|---|
| Inchi Key | ADKUPLGUXBIXDZ-DKQTWGCLSA-N |
|---|
| Molecular Species | NEUTRAL |
|---|
| Targets | 5.0 |
|---|
| Bioactivities | 9.0 |
|---|
| Np Likeness Score | 1.72 |
|---|
| Records Key | ['21 Table4', 'SB-T-12821-2'] |
|---|
| Records Name | ['(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-15-{[(2R,3R)-3-{[(tert-butoxy)carbonyl]amino}-4,4,4-trifluoro-2-hydroxybutanoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl 3-fluorobenzoate', 'SB-T-12821-2'] |
|---|
| Withdrawn Flag | False |
|---|
| Orphan | -1 |
|---|
