82R
Summary
| Name: | (1R,2S,4S,5'R,6R,7S,8R,9S,10R,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-10,16-diol |
| Synonyms: | rockogenin |
| Formula: | C27 H44 O4 |
| Formal charge: | 0 |
| Formula weight: | 432.636 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (1~{R},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},10~{R},12~{S},13~{S},16~{S},18~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-10,16-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,23-,24+,25+,26-,27-/m1/s1 |
| InChIKey | InChI | 1.03 | BQNMOLSYHYSCMS-TUUYSWIFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@@H](O)[C@]4(C)[C@H]3[C@@H]2C |
| SMILES | CACTVS | 3.385 | C[CH]1CC[C]2(OC1)O[CH]3C[CH]4[CH]5CC[CH]6C[CH](O)CC[C]6(C)[CH]5C[CH](O)[C]4(C)[CH]3[CH]2C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3([C@@H](C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1CCC2(C(C3C(O2)CC4C3(C(CC5C4CCC6C5(CCC(C6)O)C)O)C)C)OC1 |
