X1K
Summary
| Name: | (3~{R})-3-[(1~{S})-2-[(1~{R},3~{S},4~{a}~{S},8~{a}~{S})-5,5,8~{a}-trimethyl-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: | C20 H31 N O4 |
| Formal charge: | 0 |
| Formula weight: | 349.464 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},8~{a}~{S})-5,5,8~{a}-trimethyl-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/C20H31NO4/c1-11-13(9-15(23)12-8-17(24)21-18(12)25)20(4)7-5-6-19(2,3)16(20)10-14(11)22/h12-16,22-23H,1,5-10H2,2-4H3,(H,21,24,25)/t12-,13+,14+,15+,16+,20-/m1/s1 |
| InChIKey | InChI | 1.06 | PPQGMYUYEYHPEL-ZVZFHZCBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)CCC[C@]2(C)[C@@H](C[C@H](O)[C@H]3CC(=O)NC3=O)C(=C)[C@@H](O)C[C@@H]12 |
| SMILES | CACTVS | 3.385 | CC1(C)CCC[C]2(C)[CH](C[CH](O)[CH]3CC(=O)NC3=O)C(=C)[CH](O)C[CH]12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@]12CCCC([C@@H]1C[C@@H](C(=C)[C@@H]2C[C@@H]([C@H]3CC(=O)NC3=O)O)O)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CCCC2(C1CC(C(=C)C2CC(C3CC(=O)NC3=O)O)O)C)C |
