C39
Summary
| Name: | N-[(2S,4S,5S,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-7-METHYL-2-(1-METHYLETHYL)-8-OXOOCTYL]-2-(3-METHOXYPROPOXY)BENZAMIDE |
| Formula: | C27 H47 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 493.679 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-2-(1-methylethyl)-8-oxooctyl]-2-(3-methoxypropoxy)benzamide |
| OpenEye OEToolkits | 1.5.0 | N-[(2S,4S,5S,7R)-4-amino-8-butylamino-5-hydroxy-7-methyl-8-oxo-2-propan-2-yl-octyl]-2-(3-methoxypropoxy)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NCCCC)C(C)CC(O)C(N)CC(C(C)C)CNC(=O)c1ccccc1OCCCOC |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](CNC(=O)c1ccccc1OCCCOC)C(C)C |
| SMILES | CACTVS | 3.341 | CCCCNC(=O)[CH](C)C[CH](O)[CH](N)C[CH](CNC(=O)c1ccccc1OCCCOC)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCNC(=O)[C@H](C)C[C@@H]([C@H](C[C@H](CNC(=O)c1ccccc1OCCCOC)C(C)C)N)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCNC(=O)C(C)CC(C(CC(CNC(=O)c1ccccc1OCCCOC)C(C)C)N)O |
| InChI | InChI | 1.03 | InChI=1S/C27H47N3O5/c1-6-7-13-29-26(32)20(4)16-24(31)23(28)17-21(19(2)3)18-30-27(33)22-11-8-9-12-25(22)35-15-10-14-34-5/h8-9,11-12,19-21,23-24,31H,6-7,10,13-18,28H2,1-5H3,(H,29,32)(H,30,33)/t20-,21-,23+,24+/m1/s1 |
| InChIKey | InChI | 1.03 | JYPXLSXKONMTFW-HTDNTCHWSA-N |
