D3R
Summary
| Name: | ~{tert}-butyl (2'~{R},3~{R})-2'-[3-[4-(hydroxymethyl)-3-methylsulfonyl-phenyl]phenyl]-2-oxidanylidene-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate |
| Formula: | C30 H32 N2 O6 S |
| Formal charge: | 0 |
| Formula weight: | 548.65 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{tert}-butyl (2'~{R},3~{R})-2'-[3-[4-(hydroxymethyl)-3-methylsulfonyl-phenyl]phenyl]-2-oxidanylidene-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C30H32N2O6S/c1-29(2,3)38-28(35)32-15-14-30(23-10-5-6-11-24(23)31-27(30)34)26(32)21-9-7-8-19(16-21)20-12-13-22(18-33)25(17-20)39(4,36)37/h5-13,16-17,26,33H,14-15,18H2,1-4H3,(H,31,34)/t26-,30-/m1/s1 |
| InChIKey | InChI | 1.03 | WCOXMLFEWOILDZ-PDDLMNHVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)OC(=O)N1CC[C@@]2([C@H]1c3cccc(c3)c4ccc(CO)c(c4)[S](C)(=O)=O)C(=O)Nc5ccccc25 |
| SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)N1CC[C]2([CH]1c3cccc(c3)c4ccc(CO)c(c4)[S](C)(=O)=O)C(=O)Nc5ccccc25 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)OC(=O)N1CC[C@]2([C@H]1c3cccc(c3)c4ccc(c(c4)S(=O)(=O)C)CO)c5ccccc5NC2=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)OC(=O)N1CCC2(C1c3cccc(c3)c4ccc(c(c4)S(=O)(=O)C)CO)c5ccccc5NC2=O |
