8T9
Summary
| Name: | preaustinoid A3 |
| Formula: | C26 H32 O7 |
| Formal charge: | 0 |
| Formula weight: | 456.528 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | methyl (1'~{S},2'~{S},3~{R},9'~{R},11'~{S})-2,2,2',6',9',11'-hexamethyl-13'-methylidene-11'-oxidanyl-6,10',12'-tris(oxidanylidene)spiro[pyran-3,5'-tricyclo[7.3.1.0^{2,7}]tridec-6-ene]-1'-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C26H32O7/c1-14-16-13-22(5)15(2)26(20(30)32-8,19(29)24(7,31)18(22)28)23(16,6)11-12-25(14)10-9-17(27)33-21(25,3)4/h9-10,31H,2,11-13H2,1,3-8H3/t22-,23+,24+,25+,26+/m1/s1 |
| InChIKey | InChI | 1.03 | HYHJAMQARBFCBV-RXBPMRIASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@@]12C(=C)[C@@](C)(CC3=C(C)[C@@]4(CC[C@]13C)C=CC(=O)OC4(C)C)C(=O)[C@](C)(O)C2=O |
| SMILES | CACTVS | 3.385 | COC(=O)[C]12C(=C)[C](C)(CC3=C(C)[C]4(CC[C]13C)C=CC(=O)OC4(C)C)C(=O)[C](C)(O)C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1=C2C[C@@]3(C(=C)[C@]([C@]2(CC[C@@]14C=CC(=O)OC4(C)C)C)(C(=O)[C@@](C3=O)(C)O)C(=O)OC)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1=C2CC3(C(=C)C(C2(CCC14C=CC(=O)OC4(C)C)C)(C(=O)C(C3=O)(C)O)C(=O)OC)C |
