A1AWF
Summary
| Name: | (2S,4R,5S,6S,8R,12R,13R)-5,13-dihydroxy-2,4,6,8,12-pentamethyl-3,9-dioxopentadecanal |
| Formula: | C20 H36 O5 |
| Formal charge: | 0 |
| Formula weight: | 356.497 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,4R,5S,6S,8R,12R,13R)-5,13-dihydroxy-2,4,6,8,12-pentamethyl-3,9-dioxopentadecanal |
| OpenEye OEToolkits | 2.0.7 | (2~{S},4~{R},5~{S},6~{S},8~{R},12~{R},13~{R})-2,4,6,8,12-pentamethyl-5,13-bis(oxidanyl)-3,9-bis(oxidanylidene)pentadecanal |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(CC(C)C(=O)CCC(C)C(O)CC)C(O)C(C)C(=O)C(C)C=O |
| InChI | InChI | 1.06 | InChI=1S/C20H36O5/c1-7-17(22)12(2)8-9-18(23)13(3)10-14(4)19(24)16(6)20(25)15(5)11-21/h11-17,19,22,24H,7-10H2,1-6H3/t12-,13-,14+,15+,16-,17-,19+/m1/s1 |
| InChIKey | InChI | 1.06 | LWRZYDNPGZEYIZ-AEUCKGDRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@H](O)[C@H](C)CCC(=O)[C@H](C)C[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)C=O |
| SMILES | CACTVS | 3.385 | CC[CH](O)[CH](C)CCC(=O)[CH](C)C[CH](C)[CH](O)[CH](C)C(=O)[CH](C)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H]([C@H](C)CCC(=O)[C@H](C)C[C@H](C)[C@@H]([C@@H](C)C(=O)[C@@H](C)C=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C(C)CCC(=O)C(C)CC(C)C(C(C)C(=O)C(C)C=O)O)O |
