A1E2O
Summary
| Name: | (3~{R},4~{S},5~{S},6~{R},8~{R},10~{E},12~{E},14~{R},15~{R})-14-[[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxymethyl]-5-[(2~{R},3~{R},4~{R},5~{S},6~{R})-4-(dimethylamino)-5-[(2~{S},4~{R},5~{S},6~{S})-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-3-oxidanyl-oxan-2-yl]oxy-4,8,12-trimethyl-3,15-bis(oxidanyl)-9-oxidanylidene-6-(2-oxidanylideneethyl)heptadeca-10,12-dienoic acid |
| Formula: | C46 H79 N O18 |
| Formal charge: | 0 |
| Formula weight: | 934.115 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{R},4~{S},5~{S},6~{R},8~{R},10~{E},12~{E},14~{R},15~{R})-14-[[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxymethyl]-5-[(2~{R},3~{R},4~{R},5~{S},6~{R})-4-(dimethylamino)-5-[(2~{S},4~{R},5~{S},6~{S})-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-3-oxidanyl-oxan-2-yl]oxy-4,8,12-trimethyl-3,15-bis(oxidanyl)-9-oxidanylidene-6-(2-oxidanylideneethyl)heptadeca-10,12-dienoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C46H79NO18/c1-13-31(49)30(22-60-45-42(59-12)41(58-11)37(54)26(5)62-45)18-23(2)14-15-32(50)24(3)19-29(16-17-48)39(25(4)33(51)20-34(52)53)65-44-38(55)36(47(9)10)40(27(6)63-44)64-35-21-46(8,57)43(56)28(7)61-35/h14-15,17-18,24-31,33,35-45,49,51,54-57H,13,16,19-22H2,1-12H3,(H,52,53)/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,31-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 |
| InChIKey | InChI | 1.06 | LABOOMGUZLDCMV-WBBQIANUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@H](O)[C@@H](CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC)\C=C(C)\C=C\C(=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](C)[C@H](O)CC(O)=O |
| SMILES | CACTVS | 3.385 | CC[CH](O)[CH](CO[CH]1O[CH](C)[CH](O)[CH](OC)[CH]1OC)C=C(C)C=CC(=O)[CH](C)C[CH](CC=O)[CH](O[CH]2O[CH](C)[CH](O[CH]3C[C](C)(O)[CH](O)[CH](C)O3)[CH]([CH]2O)N(C)C)[CH](C)[CH](O)CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H]([C@@H](CO[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)C)O)OC)OC)/C=C(\C)/C=C/C(=O)[C@H](C)C[C@H](CC=O)[C@@H]([C@@H](C)[C@@H](CC(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C(COC1C(C(C(C(O1)C)O)OC)OC)C=C(C)C=CC(=O)C(C)CC(CC=O)C(C(C)C(CC(=O)O)O)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)O |
