A1L6Z
Summary
| Name: | (4~{a}~{S},5~{S},5~{a}~{R},6~{S},8~{a}~{R},9~{S},9~{a}~{S})-3,6,9-trimethyl-5-[(1~{S},2~{R})-2-methyl-4-(3-methylfuran-2-yl)-1-oxidanyl-butyl]-3,4,5~{a},6,7,8,8~{a},9-octahydro-2~{H}-cyclopenta[g]chromene-4~{a},5,9~{a}-triol |
| Formula: | C25 H40 O6 |
| Formal charge: | 0 |
| Formula weight: | 436.582 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (4~{a}~{S},5~{S},5~{a}~{R},6~{S},8~{a}~{R},9~{S},9~{a}~{S})-3,6,9-trimethyl-5-[(1~{S},2~{R})-2-methyl-4-(3-methylfuran-2-yl)-1-oxidanyl-butyl]-3,4,5~{a},6,7,8,8~{a},9-octahydro-2~{H}-cyclopenta[g]chromene-4~{a},5,9~{a}-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H40O6/c1-14-12-23(27)24(28,22(26)17(4)7-9-20-15(2)10-11-30-20)21-16(3)6-8-19(21)18(5)25(23,29)31-13-14/h10-11,14,16-19,21-22,26-29H,6-9,12-13H2,1-5H3/t14-,16+,17-,18+,19+,21-,22+,23+,24+,25+/m1/s1 |
| InChIKey | InChI | 1.06 | NYTILQADEOYMMD-POWAAIPISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CO[C@@]2(O)[C@@H](C)[C@@H]3CC[C@H](C)[C@H]3[C@](O)([C@@H](O)[C@H](C)CCc4occc4C)[C@@]2(O)C1 |
| SMILES | CACTVS | 3.385 | C[CH]1CO[C]2(O)[CH](C)[CH]3CC[CH](C)[CH]3[C](O)([CH](O)[CH](C)CCc4occc4C)[C]2(O)C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccoc1CC[C@@H](C)[C@@H]([C@]2([C@@H]3[C@H](CC[C@H]3[C@@H]([C@]4([C@@]2(CC(CO4)C)O)O)C)C)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccoc1CCC(C)C(C2(C3C(CCC3C(C4(C2(CC(CO4)C)O)O)C)C)O)O |
