C70H125O33P — CID 126457560
[(2R)-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate (PubChem CID 126457560) has the molecular formula C70H125O33P and a molecular weight of 1525.71 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate.
| Compound Name | [(2R)-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate |
|---|---|
| PubChem CID | 126457560 |
| Molecular Formula | C70H125O33P |
| Molecular Weight | 1525.71 g/mol |
| Exact Mass | 1524.78 |
| IUPAC Name | [(2R)-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate |
| SMILES | CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C(O[C@@H]2OC(CO[C@@H]3OC(CO[C@@H]4OC(CO)[C@H](O)C(O)[C@@H]4O)[C@H](O)C(O)[C@@H]3O)[C@H](O)C(O)[C@@H]2O)C(O)C(O)C(O)[C@H]1O[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC |
| InChI | InChI=1S/C70H125O33P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-47(73)92-38-42(96-48(74)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2)39-95-104(90,91)103-66-64(101-69-62(88)54(80)50(76)44(37-72)98-69)58(84)57(83)59(85)65(66)102-70-63(89)56(82)52(78)46(100-70)41-94-68-61(87)55(81)51(77)45(99-68)40-93-67-60(86)53(79)49(75)43(36-71)97-67/h13,15,19,21,42-46,49-72,75-89H,3-12,14,16-18,20,22-41H2,1-2H3,(H,90,91)/b15-13-,21-19-/t42-,43?,44?,45?,46?,49+,50-,51+,52+,53?,54?,55?,56?,57?,58?,59?,60+,61+,62-,63+,64-,65?,66+,67-,68-,69-,70+/m1/s1 |
| InChIKey | UQCKVPBSSJZCDV-FZJLREFKSA-N |
| XLogP | 0.52 |
| TPSA | 526.11 Ų |
| H-Bond Donors | 18 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 51 |
| Heavy Atoms | 104 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1525.71 |
| LogP ≤ 5 | 0.52 |
| H-Bond Donors ≤ 5 | 18 |
| H-Bond Acceptors ≤ 10 | 32 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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