62B
Summary
| Name: | Lefamulin |
| Formula: | C28 H45 N O5 S |
| Formal charge: | 0 |
| Formula weight: | 507.726 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl {[(1R,2R,4R)-4-amino-2-hydroxycyclohexyl]sulfanyl}acetate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(C(C(CC(C3(C)C2C(CCC12CCC3C)=O)OC(CSC4CCC(CC4O)N)=O)(C)\C=C)O)C |
| InChI | InChI | 1.03 | InChI=1S/C28H45NO5S/c1-6-26(4)14-22(34-23(32)15-35-21-8-7-18(29)13-20(21)31)27(5)16(2)9-11-28(17(3)25(26)33)12-10-19(30)24(27)28/h6,16-18,20-22,24-25,31,33H,1,7-15,29H2,2-5H3/t16-,17+,18-,20-,21-,22-,24+,25+,26-,27+,28+/m1/s1 |
| InChIKey | InChI | 1.03 | KPVIXBKIJXZQJX-FCEONZPQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)CS[C@@H]4CC[C@@H](N)C[C@H]4O |
| SMILES | CACTVS | 3.385 | C[CH]1CC[C]23CCC(=O)[CH]2[C]1(C)[CH](C[C](C)(C=C)[CH](O)[CH]3C)OC(=O)CS[CH]4CC[CH](N)C[CH]4O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)CS[C@@H]4CC[C@H](C[C@H]4O)N)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CSC4CCC(CC4O)N)C |
