3UM
Summary
| Name: | (5beta,6alpha,8alpha,14alpha)-13-ethenyl-5,6-dihydroxy-14-methylpodocarp-12-en-15-oic acid |
| Formula: | C20 H30 O4 |
| Formal charge: | 0 |
| Formula weight: | 334.45 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5beta,6alpha,8alpha,14alpha)-13-ethenyl-5,6-dihydroxy-14-methylpodocarp-12-en-15-oic acid |
| OpenEye OEToolkits | 1.9.2 | (1S,4aR,4bS,8R,8aS,10R,10aS)-7-ethenyl-1,4a,8-trimethyl-10,10a-bis(oxidanyl)-3,4,4b,5,8,8a,9,10-octahydro-2H-phenanthrene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C3(C)C2(O)C(C1CC=C(/C=C)C(C1CC2O)C)(C)CCC3 |
| InChI | InChI | 1.03 | InChI=1S/C20H30O4/c1-5-13-7-8-15-14(12(13)2)11-16(21)20(24)18(15,3)9-6-10-19(20,4)17(22)23/h5,7,12,14-16,21,24H,1,6,8-11H2,2-4H3,(H,22,23)/t12-,14-,15-,16+,18+,19+,20-/m0/s1 |
| InChIKey | InChI | 1.03 | OKUNNUNVWSVFGB-GWXXFZPSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1[C@@H]2C[C@@H](O)[C@]3(O)[C@](C)(CCC[C@]3(C)C(O)=O)[C@H]2CC=C1C=C |
| SMILES | CACTVS | 3.385 | C[CH]1[CH]2C[CH](O)[C]3(O)[C](C)(CCC[C]3(C)C(O)=O)[CH]2CC=C1C=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@@H]1[C@@H]2C[C@H]([C@@]3([C@@]([C@H]2CC=C1C=C)(CCC[C@]3(C)C(=O)O)C)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1C2CC(C3(C(C2CC=C1C=C)(CCCC3(C)C(=O)O)C)O)O |
