C80
Summary
| Name: | (2S,4S,5R,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXOOCTYL 1-BENZYL-1H-INDOLE-3-CARBOXYLATE |
| Formula: | C30 H41 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 507.664 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S,4S,5R,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl 1-benzyl-1H-indole-3-carboxylate |
| OpenEye OEToolkits | 1.5.0 | [(2S,4S,7R)-4-amino-8-butylamino-5-hydroxy-2,7-dimethyl-8-oxo-octyl] 1-(phenylmethyl)indole-3-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NCCCC)C(C)CC(O)C(N)CC(C)COC(=O)c2c1ccccc1n(c2)Cc3ccccc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCNC(=O)[C@H](C)C[C@@H](O)[C@@H](N)C[C@H](C)COC(=O)c1cn(Cc2ccccc2)c3ccccc13 |
| SMILES | CACTVS | 3.341 | CCCCNC(=O)[CH](C)C[CH](O)[CH](N)C[CH](C)COC(=O)c1cn(Cc2ccccc2)c3ccccc13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCNC(=O)[C@H](C)CC([C@H](C[C@H](C)COC(=O)c1cn(c2c1cccc2)Cc3ccccc3)N)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCNC(=O)C(C)CC(C(CC(C)COC(=O)c1cn(c2c1cccc2)Cc3ccccc3)N)O |
| InChI | InChI | 1.03 | InChI=1S/C30H41N3O4/c1-4-5-15-32-29(35)22(3)17-28(34)26(31)16-21(2)20-37-30(36)25-19-33(18-23-11-7-6-8-12-23)27-14-10-9-13-24(25)27/h6-14,19,21-22,26,28,34H,4-5,15-18,20,31H2,1-3H3,(H,32,35)/t21-,22+,26-,28+/m0/s1 |
| InChIKey | InChI | 1.03 | XZLFXZZCYRJLTI-PGVSFRRCSA-N |
