Q4D
Summary
| Name: | (4S,7aR,9aR,10S,11E,18R)-6'-chloro-10-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-N-(dimethylsulfamoyl)-18-hydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide |
| Formula: | C40 H52 Cl F2 N5 O7 S |
| Formal charge: | 0 |
| Formula weight: | 820.385 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S,7aR,9aR,10S,11E,18R)-6'-chloro-10-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-N-(dimethylsulfamoyl)-18-hydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C2CCc1c(ccc(c1)Cl)C23CN5c4c(OC3)ccc(c4)C(CC(N(CCC=CC(C6C(C5)CC6)OCCN7CC(C7)(F)F)C)=O)(C(NS(=O)(N(C)C)=O)=O)O |
| InChI | InChI | 1.03 | InChI=1S/C40H52ClF2N5O7S/c1-45(2)56(52,53)44-37(50)40(51)21-36(49)46(3)16-5-4-8-34(54-18-17-47-24-39(42,43)25-47)31-12-9-28(31)22-48-23-38(26-55-35-14-10-29(40)20-33(35)48)15-6-7-27-19-30(41)11-13-32(27)38/h4,8,10-11,13-14,19-20,28,31,34,51H,5-7,9,12,15-18,21-26H2,1-3H3,(H,44,50)/b8-4+/t28-,31+,34-,38-,40+/m0/s1 |
| InChIKey | InChI | 1.03 | OCZBGAPIVMKKDK-HBUYLHAMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)[S](=O)(=O)NC(=O)[C@@]1(O)CC(=O)N(C)CC/C=C/[C@H](OCCN2CC(F)(F)C2)[C@@H]3CC[C@H]3CN4C[C@@]5(CCCc6cc(Cl)ccc56)COc7ccc1cc47 |
| SMILES | CACTVS | 3.385 | CN(C)[S](=O)(=O)NC(=O)[C]1(O)CC(=O)N(C)CCC=C[CH](OCCN2CC(F)(F)C2)[CH]3CC[CH]3CN4C[C]5(CCCc6cc(Cl)ccc56)COc7ccc1cc47 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1CC/C=C/[C@@H]([C@@H]2CC[C@H]2CN3C[C@@]4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)[C@](CC1=O)(C(=O)NS(=O)(=O)N(C)C)O)OCCN7CC(C7)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1CCC=CC(C2CCC2CN3CC4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(CC1=O)(C(=O)NS(=O)(=O)N(C)C)O)OCCN7CC(C7)(F)F |
