WIN
Summary
| Name: | methyl (5beta,7alpha,9beta,10alpha,11alpha,12alpha,13beta,15alpha)-15-{[(2E)-3,4-dimethylpent-2-enoyl]oxy}-3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate |
| Synonyms: | Bruceantin Picras-3-en-21-oic acid; (11beta,12alpha,15beta)-15-[(3,4-Dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxopicras-3-en-21-oic acid methyl ester |
| Formula: | C28 H36 O11 |
| Formal charge: | 0 |
| Formula weight: | 548.579 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl (5beta,7alpha,9beta,10alpha,11alpha,12alpha,13beta,15alpha)-15-{[(2E)-3,4-dimethylpent-2-enoyl]oxy}-3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC)C15OCC24C1C(OC(=O)\C=C(/C)C(C)C)C(=O)OC2CC3C(=C(O)C(=O)CC3(C)C4C(O)C5O)C |
| SMILES_CANONICAL | CACTVS | 3.370 | COC(=O)[C@@]12OC[C@@]34[C@@H](C[C@H]5C(=C(O)C(=O)C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)C)OC(=O)[C@H](OC(=O)\C=C(C)\C(C)C)[C@@H]24 |
| SMILES | CACTVS | 3.370 | COC(=O)[C]12OC[C]34[CH](C[CH]5C(=C(O)C(=O)C[C]5(C)[CH]3[CH](O)[CH]1O)C)OC(=O)[CH](OC(=O)C=C(C)C(C)C)[CH]24 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)C)(OC5)C(=O)OC)O)O)C)O |
| InChI | InChI | 1.03 | InChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/b12-7+/t14-,16+,19+,20+,21+,22+,23-,26-,27+,28-/m0/s1 |
| InChIKey | InChI | 1.03 | IRQXZTBHNKVIRL-GOTQHHPNSA-N |
