A1CGZ
Summary
| Name: | (10xi,22xi,25R)-5beta,13xi,14beta,17beta-spirostan-3beta-ol |
| Formula: | C27 H44 O3 |
| Formal charge: | 0 |
| Formula weight: | 416.636 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (10xi,22xi,25R)-5beta,13xi,14beta,17beta-spirostan-3beta-ol |
| OpenEye OEToolkits | 3.1.0.0 | (1~{R},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},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]-16-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC1C2C(CC3C4CCC5CC(O)CCC5(C)C4CCC23C)OC21CCC(C)CO2 |
| InChI | InChI | 1.06 | InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 |
| InChIKey | InChI | 1.06 | GMBQZIIUCVWOCD-MFRNJXNGSA-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]5CC[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]5CC[C]4(C)[CH]3[CH]2C |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)OC1 |
