C67H121O33P — CID 126457528
[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-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]oxypropyl] octadecanoate (PubChem CID 126457528) has the molecular formula C67H121O33P and a molecular weight of 1485.65 g/mol. Its IUPAC name is [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-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]oxypropyl] octadecanoate.
| Compound Name | [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-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]oxypropyl] octadecanoate |
|---|---|
| PubChem CID | 126457528 |
| Molecular Formula | C67H121O33P |
| Molecular Weight | 1485.65 g/mol |
| Exact Mass | 1484.75 |
| IUPAC Name | [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-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]oxypropyl] octadecanoate |
| SMILES | CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)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 |
| InChI | InChI=1S/C67H121O33P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-44(70)89-35-39(93-45(71)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)36-92-101(87,88)100-63-61(98-66-59(85)51(77)47(73)41(34-69)95-66)55(81)54(80)56(82)62(63)99-67-60(86)53(79)49(75)43(97-67)38-91-65-58(84)52(78)48(74)42(96-65)37-90-64-57(83)50(76)46(72)40(33-68)94-64/h14,16,39-43,46-69,72-86H,3-13,15,17-38H2,1-2H3,(H,87,88)/b16-14-/t39-,40?,41?,42?,43?,46+,47-,48+,49+,50?,51?,52?,53?,54?,55?,56?,57+,58+,59-,60+,61-,62?,63+,64-,65-,66-,67+/m1/s1 |
| InChIKey | GFDGLOYQIAQCQP-TVPXQTIVSA-N |
| XLogP | -0.42 |
| TPSA | 526.11 Ų |
| H-Bond Donors | 18 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 49 |
| Heavy Atoms | 101 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1485.65 |
| LogP ≤ 5 | -0.42 |
| 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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