V56
Summary
| Name: | (4S,7S,17S)-17-(3-chlorophenyl)-7-(hydroxymethyl)-4-(2-methylpropyl)-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione |
| Formula: | C24 H36 Cl N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 482.013 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S,7S,17S)-17-(3-chlorophenyl)-7-(hydroxymethyl)-4-(2-methylpropyl)-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione |
| OpenEye OEToolkits | 2.0.6 | (4~{S},7~{S},17~{S})-17-(3-chlorophenyl)-7-(hydroxymethyl)-4-(2-methylpropyl)-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1OC(CCCCCNC(CCC(NC(C(N1)CC(C)C)=O)CO)=O)c2cc(ccc2)Cl |
| InChI | InChI | 1.03 | InChI=1S/C24H36ClN3O5/c1-16(2)13-20-23(31)27-19(15-29)10-11-22(30)26-12-5-3-4-9-21(33-24(32)28-20)17-7-6-8-18(25)14-17/h6-8,14,16,19-21,29H,3-5,9-13,15H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)/t19-,20-,21-/m0/s1 |
| InChIKey | InChI | 1.03 | QEKFPTDBWSLGJK-ACRUOGEOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@@H]1NC(=O)O[C@@H](CCCCCNC(=O)CC[C@@H](CO)NC1=O)c2cccc(Cl)c2 |
| SMILES | CACTVS | 3.385 | CC(C)C[CH]1NC(=O)O[CH](CCCCCNC(=O)CC[CH](CO)NC1=O)c2cccc(Cl)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)C[C@H]1C(=O)N[C@@H](CCC(=O)NCCCCC[C@H](OC(=O)N1)c2cccc(c2)Cl)CO |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)CC1C(=O)NC(CCC(=O)NCCCCCC(OC(=O)N1)c2cccc(c2)Cl)CO |
