AXF
Summary
| Name: | (2R,4S)-N-BUTYL-4-HYDROXY-2-METHYL- 4-((E)-(4AS,12R,15S,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12,13, 14,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1,13,16-TRIAZA-BENZOCYCL OPENTADECEN-12-YL)-BUTYRAMIDE |
| Formula: | C24 H42 N4 O4 S2 |
| Formal charge: | 0 |
| Formula weight: | 514.745 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(4aS,7E,12R,15S,17aS)-15-methyl-14,17-dioxo-2,3,4,4a,6,9,11,12,13,14,15,16,17,17a-tetradecahydro-1H-pyrido[2,3-i][1,11,4,7]dithiadiazacyclopentadecin-12-yl]butanamide |
| OpenEye OEToolkits | 1.5.0 | (2R,4S)-N-butyl-4-hydroxy-2-methyl-4-[(1S,4E,9R,12S,15S)-12-methyl-11,14-dioxo-2,7-dithia-10,13,16-triazabicyclo[13.4.0]nonadec-4-en-9-yl]butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NCCCC)C(C)CC(O)C1NC(=O)C(NC(=O)C2NCCCC2SCC=CCSC1)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC\C=C\CS[C@H]2CCCN[C@H]2C(=O)N[C@@H](C)C(=O)N1 |
| SMILES | CACTVS | 3.341 | CCCCNC(=O)[CH](C)C[CH](O)[CH]1CSCC=CCS[CH]2CCCN[CH]2C(=O)N[CH](C)C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCNC(=O)[C@H](C)C[C@@H]([C@@H]1CSC\C=C\CS[C@H]2CCCN[C@H]2C(=O)N[C@H](C(=O)N1)C)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCNC(=O)C(C)CC(C1CSCC=CCSC2CCCNC2C(=O)NC(C(=O)N1)C)O |
| InChI | InChI | 1.03 | InChI=1S/C24H42N4O4S2/c1-4-5-10-26-22(30)16(2)14-19(29)18-15-33-12-6-7-13-34-20-9-8-11-25-21(20)24(32)27-17(3)23(31)28-18/h6-7,16-21,25,29H,4-5,8-15H2,1-3H3,(H,26,30)(H,27,32)(H,28,31)/b7-6+/t16-,17+,18+,19+,20+,21-/m1/s1 |
| InChIKey | InChI | 1.03 | FIWCVIADXWJIGF-NFXSCPKSSA-N |
