C201H352O24 — CID 157437192
(5Z,10Z,13Z,17Z,23Z)-8,15-dihydroxynonacosa-5,10,13,17,23-pentaen-2-one;(5Z,10Z,17Z,23Z)-8,14-dihydroxynonacosa-5,10,17,23-tetraen-2-one;(5Z,11Z,23Z)-8,14-dihydroxynonacosa-5,11,23-trien-2-one;(6Z,9Z,12Z,15Z,18Z)-octacosa-6,9,12,15,18-pentaene-4,8-diol;(5Z,13Z,17Z,23Z)-8,10,15-trihydroxynonacosa-5,13,17,23-tetraen-2-one;(5Z,11Z,23Z)-8,10,15-trihydroxynonacosa-5,11,23-trien-2-one;(16Z,22Z)-7,9,13-trihydroxyoctacosa-16,22-dienoic acid (PubChem CID 157437192) has the molecular formula C201H352O24 and a molecular weight of 3153.00 g/mol. Its IUPAC name is (5Z,10Z,13Z,17Z,23Z)-8,15-dihydroxynonacosa-5,10,13,17,23-pentaen-2-one;(5Z,10Z,17Z,23Z)-8,14-dihydroxynonacosa-5,10,17,23-tetraen-2-one;(5Z,11Z,23Z)-8,14-dihydroxynonacosa-5,11,23-trien-2-one;(6Z,9Z,12Z,15Z,18Z)-octacosa-6,9,12,15,18-pentaene-4,8-diol;(5Z,13Z,17Z,23Z)-8,10,15-trihydroxynonacosa-5,13,17,23-tetraen-2-one;(5Z,11Z,23Z)-8,10,15-trihydroxynonacosa-5,11,23-trien-2-one;(16Z,22Z)-7,9,13-trihydroxyoctacosa-16,22-dienoic acid.
| Compound Name | (5Z,10Z,13Z,17Z,23Z)-8,15-dihydroxynonacosa-5,10,13,17,23-pentaen-2-one;(5Z,10Z,17Z,23Z)-8,14-dihydroxynonacosa-5,10,17,23-tetraen-2-one;(5Z,11Z,23Z)-8,14-dihydroxynonacosa-5,11,23-trien-2-one;(6Z,9Z,12Z,15Z,18Z)-octacosa-6,9,12,15,18-pentaene-4,8-diol;(5Z,13Z,17Z,23Z)-8,10,15-trihydroxynonacosa-5,13,17,23-tetraen-2-one;(5Z,11Z,23Z)-8,10,15-trihydroxynonacosa-5,11,23-trien-2-one;(16Z,22Z)-7,9,13-trihydroxyoctacosa-16,22-dienoic acid |
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| PubChem CID | 157437192 |
| Molecular Formula | C201H352O24 |
| Molecular Weight | 3153.00 g/mol |
| Exact Mass | 3150.63 |
| IUPAC Name | (5Z,10Z,13Z,17Z,23Z)-8,15-dihydroxynonacosa-5,10,13,17,23-pentaen-2-one;(5Z,10Z,17Z,23Z)-8,14-dihydroxynonacosa-5,10,17,23-tetraen-2-one;(5Z,11Z,23Z)-8,14-dihydroxynonacosa-5,11,23-trien-2-one;(6Z,9Z,12Z,15Z,18Z)-octacosa-6,9,12,15,18-pentaene-4,8-diol;(5Z,13Z,17Z,23Z)-8,10,15-trihydroxynonacosa-5,13,17,23-tetraen-2-one;(5Z,11Z,23Z)-8,10,15-trihydroxynonacosa-5,11,23-trien-2-one;(16Z,22Z)-7,9,13-trihydroxyoctacosa-16,22-dienoic acid |
| SMILES | CCCCC/C=C\CCCC/C=C\CC(O)/C=C\C/C=C\CC(O)C/C=C\CCC(C)=O.CCCCC/C=C\CCCC/C=C\CC(O)/C=C\CCC(O)CC(O)C/C=C\CCC(C)=O.CCCCC/C=C\CCCC/C=C\CCC(O)CC/C=C\CC(O)C/C=C\CCC(C)=O.CCCCC/C=C\CCCC/C=C\CCC(O)CCCC(O)CC(O)CCCCCC(=O)O.CCCCC/C=C\CCCCCCCC(O)CC/C=C\C(O)CC(O)C/C=C\CCC(C)=O.CCCCC/C=C\CCCCCCCCC(O)C/C=C\CCC(O)C/C=C\CCC(C)=O.CCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C(O)/C=C\CC(O)CCC |
| InChI | InChI=1S/C29H52O4.C29H50O4.C29H48O3.C29H52O3.C29H50O3.C28H52O5.C28H48O2/c2*1-3-4-5-6-7-8-9-10-11-12-13-16-21-27(31)22-18-19-24-29(33)25-28(32)23-17-14-15-20-26(2)30;1-3-4-5-6-7-8-9-10-11-12-13-18-23-28(31)24-19-14-15-20-25-29(32)26-21-16-17-22-27(2)30;2*1-3-4-5-6-7-8-9-10-11-12-13-14-18-23-28(31)25-20-16-21-26-29(32)24-19-15-17-22-27(2)30;1-2-3-4-5-6-7-8-9-10-11-12-13-15-19-25(29)21-18-22-27(31)24-26(30)20-16-14-17-23-28(32)33;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28(30)26-22-25-27(29)23-4-2/h7-8,14,17,19,24,27-29,31-33H,3-6,9-13,15-16,18,20-23,25H2,1-2H3;7-8,13-14,16-18,22,27-29,31-33H,3-6,9-12,15,19-21,23-25H2,1-2H3;7-8,13,15-16,18-21,24,28-29,31-32H,3-6,9-12,14,17,22-23,25-26H2,1-2H3;7-8,15-16,19-20,28-29,31-32H,3-6,9-14,17-18,21-26H2,1-2H3;7-8,13-16,19,21,28-29,31-32H,3-6,9-12,17-18,20,22-26H2,1-2H3;6-7,12-13,25-27,29-31H,2-5,8-11,14-24H2,1H3,(H,32,33);12-13,15-16,18-19,21-22,24,26-30H,3-11,14,17,20,23,25H2,1-2H3/b8-7-,17-14-,24-19-;8-7-,16-13-,17-14-,22-18-;8-7-,18-13-,20-15-,21-16-,24-19-;8-7-,19-15-,20-16-;8-7-,14-13-,19-15-,21-16-;7-6-,13-12-;13-12-,16-15-,19-18-,24-21-,26-22- |
| InChIKey | BRGAVTRDPUGMLK-BHMAGIEYSA-N |
| XLogP | 51.77 |
| TPSA | 466.56 Ų |
| H-Bond Donors | 18 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 155 |
| Heavy Atoms | 225 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3153.00 |
| LogP ≤ 5 | 51.77 |
| H-Bond Donors ≤ 5 | 18 |
| H-Bond Acceptors ≤ 10 | 23 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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