| BioID | bio198077 |
|---|
| Name | None |
|---|
| ChEMBL ID | CHEMBL554560 |
|---|
| Molecular Formula | C40H50F3NO15 |
|---|
| Molecular Weight | 841.83 |
|---|
| Molecular Weight (Monoisotopic) | 841.3133 |
|---|
| Type | Small molecule |
|---|
| Max Phase | -- |
|---|
| Target ID | Tar81 |
|---|
| Target Name | None |
|---|
| Synonyms | SB-T-12841-2 |
|---|
| 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)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O |
|---|
| Inchi | InChI=1S/C40H50F3NO15/c1-17-22(56-34(51)27(48)26(32(42)43)44-35(52)59-36(4,5)6)15-40(53)31(57-33(50)20-11-10-12-21(41)13-20)29-38(9,23(47)14-24-39(29,16-54-24)58-19(3)46)30(49)28(55-18(2)45)25(17)37(40,7)8/h10-13,22-24,26-29,31-32,47-48,53H,14-16H2,1-9H3,(H,44,52)/t22-,23-,24+,26+,27+,28+,29-,31-,38+,39-,40+/m0/s1 |
|---|
| Inchi Key | VCWZPUMNALVEOJ-CWRKUANCSA-N |
|---|
| Molecular Species | NEUTRAL |
|---|
| Targets | 5.0 |
|---|
| Bioactivities | 9.0 |
|---|
| Np Likeness Score | 1.72 |
|---|
| Records Key | ['SB-T-12841-2', '5 Table4'] |
|---|
| Records Name | ['SB-T-12841-2', '(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-15-{[(2R,3R)-3-{[(tert-butoxy)carbonyl]amino}-4,4-difluoro-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'] |
|---|
| Withdrawn Flag | False |
|---|
| Orphan | -1 |
|---|
