CV7
Summary
| Name: | DESISOBUYTYRYL CICLESONIDE |
| Formula: | C28 H38 O6 |
| Formal charge: | 0 |
| Formula weight: | 470.598 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4aR,4bS,5S,6aS,6bS,8R,9aR,10aS,10bS)-8-cyclohexyl-5-hydroxy-6b-(hydroxyacetyl)-4a,6a-dimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1C=C6C(C=C1)(C5C(C3C(C2(OC(OC2C3)C4CCCCC4)C(=O)CO)(C)CC5O)CC6)C |
| InChI | InChI | 1.03 | InChI=1S/C28H38O6/c1-26-11-10-18(30)12-17(26)8-9-19-20-13-23-28(22(32)15-29,27(20,2)14-21(31)24(19)26)34-25(33-23)16-6-4-3-5-7-16/h10-12,16,19-21,23-25,29,31H,3-9,13-15H2,1-2H3/t19-,20-,21-,23+,24+,25+,26-,27-,28+/m0/s1 |
| InChIKey | InChI | 1.03 | OXPLANUPKBHPMS-ZXBNPROVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1C[C@H]5O[C@H](O[C@@]25C(=O)CO)C6CCCCC6 |
| SMILES | CACTVS | 3.385 | C[C]12C[CH](O)[CH]3[CH](CCC4=CC(=O)C=C[C]34C)[CH]1C[CH]5O[CH](O[C]25C(=O)CO)C6CCCCC6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(O[C@@H](O4)C5CCCCC5)C(=O)CO)CCC6=CC(=O)C=C[C@]36C)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC12CC(C3C(C1CC4C2(OC(O4)C5CCCCC5)C(=O)CO)CCC6=CC(=O)C=CC36C)O |
