81E
Summary
| Name: | (1R,3S,5E,7S,11R,13E,15E,17E,19E,21R,23S,24R,25S)-11,24-dimethyl-1,3,7,21,25-pentakis(oxidanyl)-10,27-dioxabicyclo[21.3.1]heptacosa-5,13,15,17,19-pentaen-9-one |
| Formula: | C27 H40 O8 |
| Formal charge: | 0 |
| Formula weight: | 492.602 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{R},3~{S},5~{E},7~{S},11~{R},13~{E},15~{E},17~{E},19~{E},21~{R},23~{S},24~{R},25~{S})-11,24-dimethyl-1,3,7,21,25-pentakis(oxidanyl)-10,27-dioxabicyclo[21.3.1]heptacosa-5,13,15,17,19-pentaen-9-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H40O8/c1-19-11-8-6-4-3-5-7-9-12-21(28)15-25-20(2)24(31)18-27(33,35-25)17-23(30)14-10-13-22(29)16-26(32)34-19/h3-10,12-13,19-25,28-31,33H,11,14-18H2,1-2H3/b4-3+,7-5+,8-6+,12-9+,13-10+/t19-,20-,21+,22-,23+,24+,25+,27-/m1/s1 |
| InChIKey | InChI | 1.03 | HPNUEFYWFLZIDL-RYQDMBGZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1C\C=C\C=C\C=C\C=C\[C@H](O)C[C@@H]2O[C@](O)(C[C@@H](O)C/C=C/[C@@H](O)CC(=O)O1)C[C@H](O)[C@H]2C |
| SMILES | CACTVS | 3.385 | C[CH]1CC=CC=CC=CC=C[CH](O)C[CH]2O[C](O)(C[CH](O)CC=C[CH](O)CC(=O)O1)C[CH](O)[CH]2C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C/C=C/[C@H](CC(=O)O1)O)O)O)O)C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC=CC(CC(=O)O1)O)O)O)O)C)O |
