A1BD6
Summary
| Name: | (3R,4R,5S)-3,4-dihydroxy-5-[(1R,2R,3S,4S,5R,6R,8E,10E,14E,16Z)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-8,10,14,16-tetraen-1-yl]oxolan-2-one |
| Formula: | C28 H46 O9 |
| Formal charge: | 0 |
| Formula weight: | 526.659 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3R,4R,5S)-3,4-dihydroxy-5-[(1R,2R,3S,4S,5R,6R,8E,10E,14E,16Z)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-8,10,14,16-tetraen-1-yl]oxolan-2-one (non-preferred name) |
| OpenEye OEToolkits | 3.1.0.0 | (3~{R},4~{R},5~{S})-3,4-bis(oxidanyl)-5-[(1~{R},2~{R},3~{S},4~{S},5~{R},6~{R},8~{E},10~{E},14~{E},16~{Z})-6,20,20-trimethyl-1,2,3,4,5-pentakis(oxidanyl)henicosa-8,10,14,16-tetraenyl]oxolan-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OC1C(=O)OC(C(O)C(O)C(O)C(O)C(O)C(C)C\C=C\C=C\CC\C=C\C=C/CCC(C)(C)C)C1O |
| InChI | InChI | 1.06 | InChI=1S/C28H46O9/c1-18(16-14-12-10-8-6-5-7-9-11-13-15-17-28(2,3)4)19(29)20(30)21(31)22(32)23(33)26-24(34)25(35)27(36)37-26/h7-14,18-26,29-35H,5-6,15-17H2,1-4H3/b9-7+,10-8+,13-11-,14-12+/t18-,19-,20+,21+,22-,23-,24-,25-,26+/m1/s1 |
| InChIKey | InChI | 1.06 | YHNIVBVCOOBXOO-SUEHOWAPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](C/C=C/C=C/CC\C=C\C=C/CCC(C)(C)C)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC(=O)[C@H](O)[C@H]1O |
| SMILES | CACTVS | 3.385 | C[CH](CC=CC=CCCC=CC=CCCC(C)(C)C)[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)[CH]1OC(=O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@H](C/C=C/C=C/CC/C=C/C=C\CCC(C)(C)C)[C@H]([C@@H]([C@@H]([C@H]([C@H]([C@H]1[C@@H]([C@H](C(=O)O1)O)O)O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(CC=CC=CCCC=CC=CCCC(C)(C)C)C(C(C(C(C(C1C(C(C(=O)O1)O)O)O)O)O)O)O |
