ZBA
Summary
| Name: | 12,13-Epoxytrichothec-9-ene-3,4,8,15-tetrol-4,15-diacetate-8-isovalerate |
| Formula: | C24 H32 O9 |
| Formal charge: | 0 |
| Formula weight: | 464.505 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3alpha,4alpha,8beta,11beta)-4,15-bis(acetyloxy)-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbut-3-enoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC4C(=CC3OC2C1(OC1)C(C(OC(=O)C)C2O)(C)C3(COC(=O)C)C4)C)CC(=C)\C |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(=C)CC(=O)O[C@H]1C[C@@]2(COC(C)=O)[C@H](O[C@@H]3[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]34CO4)C=C1C |
| SMILES | CACTVS | 3.370 | CC(=C)CC(=O)O[CH]1C[C]2(COC(C)=O)[CH](O[CH]3[CH](O)[CH](OC(C)=O)[C]2(C)[C]34CO4)C=C1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(=C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC1=CC2C(CC1OC(=O)CC(=C)C)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C24H32O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,16-17,19-21,28H,1,7,9-11H2,2-6H3/t16-,17+,19+,20+,21+,22+,23+,24-/m0/s1 |
| InChIKey | InChI | 1.03 | JESYGVLQSIZOBZ-QYWOHJEZSA-N |
