A1I1L
Summary
| Name: | Hippuristanol |
| Synonyms: | (1S,2S,3'S,4S,6R,7R,8R,9S,11S,12S,13S,16R,18S)-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.0^2,9.0^4,8.0^13,18]icosane-6,5'-oxolane]-7,11,16-triol |
| Formula: | C28 H46 O5 |
| Formal charge: | 0 |
| Formula weight: | 462.662 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{S},2~{S},3'~{S},4~{S},6~{R},7~{R},8~{R},9~{S},11~{S},12~{S},13~{S},16~{R},18~{S})-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,5'-oxolane]-7,11,16-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H46O5/c1-15-13-28(33-24(15,2)3)27(6,31)23-21(32-28)12-19-18-8-7-16-11-17(29)9-10-25(16,4)22(18)20(30)14-26(19,23)5/h15-23,29-31H,7-14H2,1-6H3/t15-,16-,17+,18-,19-,20-,21-,22+,23-,25-,26-,27+,28+/m0/s1 |
| InChIKey | InChI | 1.06 | HPHXKNOXVBFETI-SHCCRYCOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1C[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C |
| SMILES | CACTVS | 3.385 | C[CH]1C[C]2(O[CH]3C[CH]4[CH]5CC[CH]6C[CH](O)CC[C]6(C)[CH]5[CH](O)C[C]4(C)[CH]3[C]2(C)O)OC1(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1C[C@]2([C@]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C[C@@H]([C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@H](C6)O)C)O)C)(C)O)OC1(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CC2(C(C3C(O2)CC4C3(CC(C5C4CCC6C5(CCC(C6)O)C)O)C)(C)O)OC1(C)C |
