SXF
Summary
| Name: | [(1~{S},3~{R},4~{S},5~{R},6~{R},8~{R},10~{S},23~{R},24~{R},25~{R},26~{R})-5-acetyloxy-6-methyl-4,26-bis(oxidanyl)-17,20-bis(oxidanylidene)-10-pentyl-24-[(~{E})-3-phenylprop-2-enoyl]oxy-2,7,9,21,27-pentaoxatricyclo[21.3.1.0^{3,8}]heptacosan-25-yl] (~{E})-2-methylbut-2-enoate |
| Synonyms: | Ipomoeassin F |
| Formula: | C44 H62 O15 |
| Formal charge: | 0 |
| Formula weight: | 830.954 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,3R,4S,5R,6R,8R,10S,23R,24R,25R,26R)-5-(acetyloxy)-4,26-dihydroxy-6-methyl-17,20-dioxo-10-pentyl-24-{[(2E)-3-phenylprop-2-enoyl]oxy}-2,7,9,21,27-pentaoxatricyclo[21.3.1.0~3,8~]heptacosan-25-yl (2E)-2-methylbut-2-enoate (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | [(1~{S},3~{R},4~{S},5~{R},6~{R},8~{R},10~{S},23~{R},24~{R},25~{R},26~{R})-5-acetyloxy-6-methyl-4,26-bis(oxidanyl)-17,20-bis(oxidanylidene)-10-pentyl-24-[(~{E})-3-phenylprop-2-enoyl]oxy-2,7,9,21,27-pentaoxatricyclo[21.3.1.0^{3,8}]heptacosan-25-yl] (~{E})-2-methylbut-2-enoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C\C=C(/C)C(=O)OC1C(OC(=O)/C=C/c2ccccc2)C2COC(=O)CCC(=O)CCCCCCC(CCCCC)OC3OC(C)C(OC(C)=O)C(O)C3OC(O2)C1O |
| InChI | InChI | 1.06 | InChI=1S/C44H62O15/c1-6-8-12-20-32-21-16-10-9-15-19-31(46)23-25-34(47)52-26-33-39(57-35(48)24-22-30-17-13-11-14-18-30)40(58-42(51)27(3)7-2)37(50)43(56-33)59-41-36(49)38(54-29(5)45)28(4)53-44(41)55-32/h7,11,13-14,17-18,22,24,28,32-33,36-41,43-44,49-50H,6,8-10,12,15-16,19-21,23,25-26H2,1-5H3/b24-22+,27-7+/t28-,32+,33-,36+,37-,38+,39-,40-,41-,43+,44+/m1/s1 |
| InChIKey | InChI | 1.06 | MNCQJKBLIYSVOV-OLIVZKOESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCC[C@H]1CCCCCCC(=O)CCC(=O)OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@@H](OC(C)=O)[C@@H](C)O[C@H]3O1)[C@H](O)[C@@H](OC(=O)/C(C)=C/C)[C@@H]2OC(=O)/C=C/c4ccccc4 |
| SMILES | CACTVS | 3.385 | CCCCC[CH]1CCCCCCC(=O)CCC(=O)OC[CH]2O[CH](O[CH]3[CH](O)[CH](OC(C)=O)[CH](C)O[CH]3O1)[CH](O)[CH](OC(=O)C(C)=CC)[CH]2OC(=O)C=Cc4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCC[C@H]1CCCCCCC(=O)CCC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@H]([C@H](O[C@H]3O1)C)OC(=O)C)O)O)OC(=O)/C(=C/C)/C)OC(=O)/C=C/c4ccccc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCC1CCCCCCC(=O)CCC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3O1)C)OC(=O)C)O)O)OC(=O)C(=CC)C)OC(=O)C=Cc4ccccc4 |
