N0P
Summary
| Name: | (4S)-5'-chloro-2',3',7,8,9,10,11,12-octahydro-3H,5H,14H-spiro[1,19-etheno-16lambda~6~-[1,4]oxazepino[3,4-i][1,4,5,10]oxathiadiazacyclohexadecine-4,1'-indene]-16,16,18(15H,17H)-trione |
| Formula: | C26 H31 Cl N2 O5 S |
| Formal charge: | 0 |
| Formula weight: | 519.053 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S)-5'-chloro-2',3',7,8,9,10,11,12-octahydro-3H,5H,14H-spiro[1,19-etheno-16lambda~6~-[1,4]oxazepino[3,4-i][1,4,5,10]oxathiadiazacyclohexadecine-4,1'-indene]-16,16,18(15H,17H)-trione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c5c(Cl)cc4CCC2(COc1ccc3cc1N(C2)CCCCCCOCCS(=O)(NC3=O)=O)c4c5 |
| InChI | InChI | 1.03 | InChI=1S/C26H31ClN2O5S/c27-21-6-7-22-19(15-21)9-10-26(22)17-29-11-3-1-2-4-12-33-13-14-35(31,32)28-25(30)20-5-8-24(34-18-26)23(29)16-20/h5-8,15-16H,1-4,9-14,17-18H2,(H,28,30)/t26-/m0/s1 |
| InChIKey | InChI | 1.03 | QBWGEQPNKKSGAL-SANMLTNESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1ccc2c(CC[C@]23COc4ccc5cc4[N@](CCCCCCOCC[S](=O)(=O)NC5=O)C3)c1 |
| SMILES | CACTVS | 3.385 | Clc1ccc2c(CC[C]23COc4ccc5cc4[N](CCCCCCOCC[S](=O)(=O)NC5=O)C3)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c3cc1C(=O)NS(=O)(=O)CCOCCCCCCN3C[C@@]4(CCc5c4ccc(c5)Cl)CO2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c3cc1C(=O)NS(=O)(=O)CCOCCCCCCN3CC4(CCc5c4ccc(c5)Cl)CO2 |
