| PDB CCD ID: | JOS |
| Number of entries in BioLiP: | 0 |
| Chemical formula: | C42 H69 N O15 |
| InChI: | InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-15,18,23-27,29-31,34-41,46,49-50H,16-17,19-22H2,1-11H3/b14-12+,15-13-/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1 |
| InChIKey: | PDCICSSHRGGICK-BVVLUKMUSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.5.0 | C[C@@H]1C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O[C@@H](/C=C\C=C\C[C@@H]1O)C)OC(=O)C)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O | | CACTVS 3.341 | CO[CH]1[CH](CC(=O)O[CH](C)C=CC=CC[CH](O)[CH](C)C[CH](CC=O)[CH]1O[CH]2O[CH](C)[CH](O[CH]3C[C](C)(O)[CH](OC(=O)CC(C)C)[CH](C)O3)[CH]([CH]2O)N(C)C)OC(C)=O | | ACDLabs 10.04 | O=C(OC1C(O)(C)CC(OC1C)OC3C(OC(OC2C(OC)C(OC(=O)C)CC(=O)OC(C=CC=CCC(O)C(C)CC2CC=O)C)C(O)C3N(C)C)C)CC(C)C | | OpenEye OEToolkits 1.5.0 | CC1CC(C(C(C(CC(=O)OC(C=CC=CCC1O)C)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O | | CACTVS 3.341 | CO[C@H]1[C@@H](CC(=O)O[C@H](C)\C=C/C=C/C[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)OC(C)=O |
|
| Name: | (2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10S,12E,14Z,16R)-4-(ACETYLOXY)-10-HYDROXY-5-METHOXY-9,16-DIMETHYL-2-OXO-7-(2-OXOETHYL)OXACYCLOHEXADECA-12,14-DIEN-6-YL]OXY}-4-(DIMETHYLAMINO)-5-HYDROXY-2-METHYLTETRAHYDRO-2H-PYRAN-3-YL]OXY}-4-HYDROXY-2,4-DIMETHYLTETRAHYDRO-2H-PYRAN-3-YL 3-METHYLBUTANOATE;
JOSAMYCIN |
| ZINC: | ZINC000263620874 |
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