| BioID | bio198630 |
|---|
| Name | None |
|---|
| ChEMBL ID | CHEMBL555197 |
|---|
| Molecular Formula | C40H50F3NO16 |
|---|
| Molecular Weight | 857.83 |
|---|
| Molecular Weight (Monoisotopic) | 857.3082 |
|---|
| Type | Small molecule |
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| Max Phase | -- |
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| Target ID | Tar81 |
|---|
| Target Name | None |
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| Synonyms | SB-T-12844-2 |
|---|
| Smiles | COC(=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/C40H50F3NO16/c1-17-21(56-33(50)26(47)25(31(42)43)44-34(51)60-36(3,4)5)15-40(53)30(58-32(49)19-11-10-12-20(41)13-19)28-38(8,22(46)14-23-39(28,16-55-23)59-18(2)45)29(48)27(57-35(52)54-9)24(17)37(40,6)7/h10-13,21-23,25-28,30-31,46-47,53H,14-16H2,1-9H3,(H,44,51)/t21-,22-,23+,25+,26+,27+,28-,30-,38+,39-,40+/m0/s1 |
|---|
| Inchi Key | ZYLYVEOMVBEVDR-HZAZPHNZSA-N |
|---|
| Molecular Species | NEUTRAL |
|---|
| Targets | 5.0 |
|---|
| Bioactivities | 9.0 |
|---|
| Np Likeness Score | 1.66 |
|---|
| Records Key | ['SB-T-12844-2', '8 Table4'] |
|---|
| Records Name | ['SB-T-12844-2', '(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3R)-3-{[(tert-butoxy)carbonyl]amino}-4,4-difluoro-2-hydroxybutanoyl]oxy}-1,9-dihydroxy-12-[(methoxycarbonyl)oxy]-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| Withdrawn Flag | False |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 |
|---|
