LMA
Summary
| Name: | Lankamycin |
| Synonyms: | [(2S,3R,4R,6R)-6-[[(1S,2R,3S,4S,6S,8R,9S,10S,11R,14R)-9-acetyloxy-6-hydroxy-11-[(2R,3R)-3-hydroxybutan-2-yl]-3-[(2S,3R, 4S,6R)-4-methoxy-3,6-dimethyl-oxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-7,13-dioxo-12-oxacyclotetradec-1-yl]oxy]-4-methoxy- 2,4-dimethyl-oxan-3-yl] ethanoate |
| Formula: | C43 H74 O15 |
| Formal charge: | 0 |
| Formula weight: | 831.039 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,3R,4R,6R)-6-{[(3R,4S,5R,6S,7S,9S,11R,12S,13S,14R)-12-(acetyloxy)-9-hydroxy-14-[(2R,3R)-3-hydroxybutan-2-yl]-6-{[(2S,3R,4S,6R)-4-methoxy-3,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-2,10-dioxooxacyclotetradecan-4-yl]oxy}-4-methoxy-2,4-dimethyltetrahydro-2H-pyran-3-yl acetate (non-preferred name) |
| OpenEye OEToolkits | 1.7.0 | [(2S,3R,4R,6R)-6-[[(1S,2R,3S,4S,6S,8R,9S,10S,11R,14R)-9-acetyloxy-6-hydroxy-11-[(2R,3R)-3-hydroxybutan-2-yl]-3-[(2S,3R,4S,6R)-4-methoxy-3,6-dimethyl-oxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-7,13-dioxo-12-oxacyclotetradec-1-yl]oxy]-4-methoxy-2,4-dimethyl-oxan-3-yl] ethanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C3OC(C(C)C(O)C)C(C)C(OC(=O)C)C(C(=O)C(O)(C)CC(C)C(OC1OC(C)CC(OC)C1C)C(C(OC2OC(C(OC(=O)C)C(OC)(C2)C)C)C3C)C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CO[C@H]1C[C@@H](C)O[C@@H](O[C@H]2[C@@H](C)C[C@](C)(O)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@H](OC(=O)[C@H](C)[C@@H](O[C@H]3C[C@@](C)(OC)[C@H](OC(C)=O)[C@H](C)O3)[C@@H]2C)[C@H](C)[C@@H](C)O)[C@@H]1C |
| SMILES | CACTVS | 3.370 | CO[CH]1C[CH](C)O[CH](O[CH]2[CH](C)C[C](C)(O)C(=O)[CH](C)[CH](OC(C)=O)[CH](C)[CH](OC(=O)[CH](C)[CH](O[CH]3C[C](C)(OC)[CH](OC(C)=O)[CH](C)O3)[CH]2C)[CH](C)[CH](C)O)[CH]1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@](C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]3C[C@@]([C@@H]([C@@H](O3)C)OC(=O)C)(C)OC)C)[C@H](C)[C@@H](C)O)C)OC(=O)C)C)(C)O)C)C)OC |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC1CC(C(C(O1)OC2C(CC(C(=O)C(C(C(C(OC(=O)C(C(C2C)OC3CC(C(C(O3)C)OC(=O)C)(C)OC)C)C(C)C(C)O)C)OC(=O)C)C)(C)O)C)C)OC |
| InChI | InChI | 1.03 | InChI=1S/C43H74O15/c1-20-18-42(13,49)38(47)26(7)36(54-30(11)45)25(6)35(22(3)28(9)44)57-40(48)27(8)37(24(5)34(20)58-41-23(4)32(50-15)17-21(2)52-41)56-33-19-43(14,51-16)39(29(10)53-33)55-31(12)46/h20-29,32-37,39,41,44,49H,17-19H2,1-16H3/t20-,21+,22+,23+,24+,25-,26+,27+,28+,29-,32-,33-,34-,35+,36-,37-,39+,41-,42-,43+/m0/s1 |
| InChIKey | InChI | 1.03 | FIYJFVCGASKYLV-QDYGBMDYSA-N |
