GVU
Summary
| Name: | (2E,4S,5S,6E,8E)-10-[(2S,3R,6S,8R,9S)-3-butyl-9-methyl-2-[(1E,3E)-3-methyl-5-oxidanyl-5-oxidanylidene-penta-1,3-dienyl]-3-(4-oxidanyl-4-oxidanylidene-butanoyl)oxy-1,7-dioxaspiro[5.5]undecan-8-yl]-4,8-dimethyl-5-oxidanyl-deca-2,6,8-trienoic acid |
| Formula: | C36 H52 O11 |
| Formal charge: | 0 |
| Formula weight: | 660.791 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{E},4~{S},5~{S},6~{E},8~{E})-10-[(2~{S},3~{R},6~{S},8~{R},9~{S})-3-butyl-9-methyl-2-[(1~{E},3~{E})-3-methyl-5-oxidanyl-5-oxidanylidene-penta-1,3-dienyl]-3-(4-oxidanyl-4-oxidanylidene-butanoyl)oxy-1,7-dioxaspiro[5.5]undecan-8-yl]-4,8-dimethyl-5-oxidanyl-deca-2,6,8-trienoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C36H52O11/c1-6-7-19-35(47-34(44)17-16-32(40)41)21-22-36(46-30(35)14-10-25(3)23-33(42)43)20-18-27(5)29(45-36)13-9-24(2)8-12-28(37)26(4)11-15-31(38)39/h8-12,14-15,23,26-30,37H,6-7,13,16-22H2,1-5H3,(H,38,39)(H,40,41)(H,42,43)/b12-8+,14-10+,15-11+,24-9+,25-23+/t26-,27-,28-,29+,30-,35+,36-/m0/s1 |
| InChIKey | InChI | 1.03 | ZESGNAJSBDILTB-OXVOKJAASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCC[C@]1(CC[C@]2(CC[C@H](C)[C@@H](C\C=C(C)\C=C\[C@H](O)[C@@H](C)\C=C\C(O)=O)O2)O[C@H]1\C=C\C(C)=C\C(O)=O)OC(=O)CCC(O)=O |
| SMILES | CACTVS | 3.385 | CCCC[C]1(CC[C]2(CC[CH](C)[CH](CC=C(C)C=C[CH](O)[CH](C)C=CC(O)=O)O2)O[CH]1C=CC(C)=CC(O)=O)OC(=O)CCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCC[C@]1(CC[C@]2(CC[C@@H]([C@H](O2)C/C=C(\C)/C=C/[C@@H]([C@@H](C)/C=C/C(=O)O)O)C)O[C@H]1/C=C/C(=C/C(=O)O)/C)OC(=O)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCC1(CCC2(CCC(C(O2)CC=C(C)C=CC(C(C)C=CC(=O)O)O)C)OC1C=CC(=CC(=O)O)C)OC(=O)CCC(=O)O |
