Obsolete: E7U
Summary
| Name: | (1S,2R,3R,4R,5'S,6S,7S,8S,9R,12R,13R,15S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-3,15,16-triol |
| Formula: | C27 H44 O5 |
| Formal charge: | 0 |
| Formula weight: | 448.635 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{S},2~{R},3~{R},4~{R},5'~{S},6~{S},7~{S},8~{S},9~{R},12~{R},13~{R},15~{S},16~{S},18~{R})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-3,15,16-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H44O5/c1-14-7-10-27(31-13-14)15(2)21-24(32-27)23(30)22-17-6-5-16-11-19(28)20(29)12-26(16,4)18(17)8-9-25(21,22)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15-,16+,17-,18+,19-,20-,21+,22-,23+,24+,25-,26+,27-/m0/s1 |
| InChIKey | InChI | 1.03 | COVOPPXLDJVUSC-VZPCYZMJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CC[C@]2(OC1)O[C@H]3[C@H](O)[C@@H]4[C@H]5CC[C@@H]6C[C@H](O)[C@@H](O)C[C@@]6(C)[C@@H]5CC[C@@]4(C)[C@@H]3[C@@H]2C |
| SMILES | CACTVS | 3.385 | C[CH]1CC[C]2(OC1)O[CH]3[CH](O)[CH]4[CH]5CC[CH]6C[CH](O)[CH](O)C[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1CC[C@]2([C@H]([C@@H]3[C@@H](O2)[C@@H]([C@H]4[C@]3(CC[C@@H]5[C@@H]4CC[C@H]6[C@]5(C[C@@H]([C@H](C6)O)O)C)C)O)C)OC1 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CC(C(C6)O)O)C)C)O)C)OC1 |
