XBI
Summary
| Name: | (3~{R})-3-[(1~{S})-2-[(1~{R},3~{S},4~{a}~{S},7~{S},8~{a}~{S})-5,5,7,8~{a}-tetramethyl-2-methylidene-3-oxidanyl-3,4,4~{a},6,7,8-hexahydro-1~{H}-naphthalen-1-yl]-1-oxidanyl-ethyl]pyrrolidine-2,5-dione |
| Formula: | C21 H33 N O4 |
| Formal charge: | 0 |
| Formula weight: | 363.491 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{R})-3-[(1~{S})-2-[(1~{R},3~{S},4~{a}~{S},7~{S},8~{a}~{S})-5,5,7,8~{a}-tetramethyl-2-methylidene-3-oxidanyl-3,4,4~{a},6,7,8-hexahydro-1~{H}-naphthalen-1-yl]-1-oxidanyl-ethyl]pyrrolidine-2,5-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H33NO4/c1-11-9-20(3,4)17-8-15(23)12(2)14(21(17,5)10-11)7-16(24)13-6-18(25)22-19(13)26/h11,13-17,23-24H,2,6-10H2,1,3-5H3,(H,22,25,26)/t11-,13+,14-,15-,16-,17-,21+/m0/s1 |
| InChIKey | InChI | 1.06 | QJMIOMDKNQXZMN-LYGYNGHHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CC(C)(C)[C@@H]2C[C@H](O)C(=C)[C@H](C[C@H](O)[C@H]3CC(=O)NC3=O)[C@@]2(C)C1 |
| SMILES | CACTVS | 3.385 | C[CH]1CC(C)(C)[CH]2C[CH](O)C(=C)[CH](C[CH](O)[CH]3CC(=O)NC3=O)[C]2(C)C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1C[C@]2([C@@H](C[C@@H](C(=C)[C@@H]2C[C@@H]([C@H]3CC(=O)NC3=O)O)O)C(C1)(C)C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CC(C2CC(C(=C)C(C2(C1)C)CC(C3CC(=O)NC3=O)O)O)(C)C |
