C47
Summary
| Name: | METHYL (3R)-1-[(5S,6S,8R)-5-AMINO-9-BUTYLAMINO-6-HYDROXY-3,3,8-TRIMETHYL-9-OXO-NONANOYL]-3,4-DIHYDRO-2H-QUINOLINE-3-CARBOXYLATE |
| Formula: | C27 H43 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 489.647 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | methyl (3R)-1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-1,2,3,4-tetrahydroquinoline-3-carboxylate |
| OpenEye OEToolkits | 1.5.0 | methyl (3R)-1-[(5S,6S,8R)-5-amino-9-butylamino-6-hydroxy-3,3,8-trimethyl-9-oxo-nonanoyl]-3,4-dihydro-2H-quinoline-3-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NCCCC)C(C)CC(O)C(N)CC(C)(C)CC(=O)N2c1ccccc1CC(C(=O)OC)C2 |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@@H](Cc2ccccc12)C(=O)OC |
| SMILES | CACTVS | 3.341 | CCCCNC(=O)[CH](C)C[CH](O)[CH](N)CC(C)(C)CC(=O)N1C[CH](Cc2ccccc12)C(=O)OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCNC(=O)[C@H](C)C[C@@H]([C@H](CC(C)(C)CC(=O)N1C[C@@H](Cc2c1cccc2)C(=O)OC)N)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCNC(=O)C(C)CC(C(CC(C)(C)CC(=O)N1CC(Cc2c1cccc2)C(=O)OC)N)O |
| InChI | InChI | 1.03 | InChI=1S/C27H43N3O5/c1-6-7-12-29-25(33)18(2)13-23(31)21(28)15-27(3,4)16-24(32)30-17-20(26(34)35-5)14-19-10-8-9-11-22(19)30/h8-11,18,20-21,23,31H,6-7,12-17,28H2,1-5H3,(H,29,33)/t18-,20-,21+,23+/m1/s1 |
| InChIKey | InChI | 1.03 | VROPGBJWKDHPPG-WQJYWUQFSA-N |
