OD8
Summary
| Name: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[[(1~{S},3~{R},6~{S},7~{S},8~{R},9~{R},10~{R},11~{R},14~{S})-14-(me thoxymethyl)-3,10-dimethyl-9-oxidanyl-6-propan-2-yl-8-tricyclo[9.3.0.0^{3,7}]tetradecanyl]oxy]oxane-3,4,5-triol |
| Synonyms: | 16-OMe-Fusicoccin H |
| Formula: | C27 H48 O8 |
| Formal charge: | 0 |
| Formula weight: | 500.665 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[[(1~{S},3~{R},6~{S},7~{S},8~{R},9~{R},10~{R},11~{R},14~{S})-14-(methoxymethyl)-3,10-dimethyl-9-oxidanyl-6-propan-2-yl-8-tricyclo[9.3.0.0^{3,7}]tetradecanyl]oxy]oxane-3,4,5-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H48O8/c1-13(2)16-8-9-27(4)10-18-15(12-33-5)6-7-17(18)14(3)21(29)25(20(16)27)35-26-24(32)23(31)22(30)19(11-28)34-26/h13-26,28-32H,6-12H2,1-5H3/t14-,15-,16+,17+,18-,19-,20-,21-,22-,23+,24-,25-,26-,27-/m1/s1 |
| InChIKey | InChI | 1.03 | VEMJQLCDXCMEJD-YTTKSRRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC[C@H]1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4[C@@H](CC[C@]4(C)C[C@H]12)C(C)C |
| SMILES | CACTVS | 3.385 | COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH]4[CH](CC[C]4(C)C[CH]12)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1[C@@H]2CC[C@@H]([C@H]2C[C@]3(CC[C@H]([C@@H]3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(C)C)C)COC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C2CCC(C2CC3(CCC(C3C(C1O)OC4C(C(C(C(O4)CO)O)O)O)C(C)C)C)COC |
