WK1
Summary
| Name: | (2S)-3-[(2S,4E)-4-[[(1R,2S,4aR,6S,8R,8aS)-2-[(E)-but-2-en-2-yl]-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-oxidanyl-methylidene]-3,5-bis(oxidanylidene)pyrrolidin-2-yl]-2-methyl-2-oxidanyl-propanoic acid |
| Formula: | C25 H35 N O6 |
| Formal charge: | 0 |
| Formula weight: | 445.549 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-3-[(2~{S},4~{E})-4-[[(1~{R},2~{S},4~{a}~{R},6~{S},8~{R},8~{a}~{S})-2-[(~{E})-but-2-en-2-yl]-6,8-dimethyl-1,2,4~{a},5,6,7,8,8~{a}-octahydronaphthalen-1-yl]-oxidanyl-methylidene]-3,5-bis(oxidanylidene)pyrrolidin-2-yl]-2-methyl-2-oxidanyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C25H35NO6/c1-6-13(3)16-8-7-15-10-12(2)9-14(4)18(15)19(16)22(28)20-21(27)17(26-23(20)29)11-25(5,32)24(30)31/h6-8,12,14-19,28,32H,9-11H2,1-5H3,(H,26,29)(H,30,31)/b13-6+,22-20+/t12-,14+,15-,16+,17-,18-,19-,25-/m0/s1 |
| InChIKey | InChI | 1.03 | AVZATKWNGXCSDN-RQCLIRHHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C\C=C(C)\[C@H]1C=C[C@H]2C[C@@H](C)C[C@@H](C)[C@@H]2[C@H]1C(\O)=C3/C(=O)N[C@@H](C[C@](C)(O)C(O)=O)C3=O |
| SMILES | CACTVS | 3.385 | CC=C(C)[CH]1C=C[CH]2C[CH](C)C[CH](C)[CH]2[CH]1C(O)=C3C(=O)N[CH](C[C](C)(O)C(O)=O)C3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C/C=C(\C)/[C@H]1C=C[C@H]2C[C@H](C[C@H]([C@@H]2[C@H]1/C(=C\3/C(=O)[C@@H](NC3=O)C[C@@](C)(C(=O)O)O)/O)C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC=C(C)C1C=CC2CC(CC(C2C1C(=C3C(=O)C(NC3=O)CC(C)(C(=O)O)O)O)C)C |
