C190H326O36 — CID 161290296
[1-[9,13-dihydroxy-10,12-di(prop-2-enoyloxy)octadecanoyl]oxy-3-(10-hydroxy-9-prop-2-enoyloxyoctadecanoyl)oxypropan-2-yl] (Z)-nonadec-9-enoate;[2-(12-hydroxy-11-prop-2-enoyloxyoctadecanoyl)oxy-3-[(E)-9-hydroxy-10-prop-2-enoyloxyoctadec-11-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate;[2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropyl] (9E,11E)-octadeca-9,11-dienoate (PubChem CID 161290296) has the molecular formula C190H326O36 and a molecular weight of 3186.66 g/mol. Its IUPAC name is [1-[9,13-dihydroxy-10,12-di(prop-2-enoyloxy)octadecanoyl]oxy-3-(10-hydroxy-9-prop-2-enoyloxyoctadecanoyl)oxypropan-2-yl] (Z)-nonadec-9-enoate;[2-(12-hydroxy-11-prop-2-enoyloxyoctadecanoyl)oxy-3-[(E)-9-hydroxy-10-prop-2-enoyloxyoctadec-11-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate;[2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropyl] (9E,11E)-octadeca-9,11-dienoate.
| Compound Name | [1-[9,13-dihydroxy-10,12-di(prop-2-enoyloxy)octadecanoyl]oxy-3-(10-hydroxy-9-prop-2-enoyloxyoctadecanoyl)oxypropan-2-yl] (Z)-nonadec-9-enoate;[2-(12-hydroxy-11-prop-2-enoyloxyoctadecanoyl)oxy-3-[(E)-9-hydroxy-10-prop-2-enoyloxyoctadec-11-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate;[2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropyl] (9E,11E)-octadeca-9,11-dienoate |
|---|---|
| PubChem CID | 161290296 |
| Molecular Formula | C190H326O36 |
| Molecular Weight | 3186.66 g/mol |
| Exact Mass | 3184.37 |
| IUPAC Name | [1-[9,13-dihydroxy-10,12-di(prop-2-enoyloxy)octadecanoyl]oxy-3-(10-hydroxy-9-prop-2-enoyloxyoctadecanoyl)oxypropan-2-yl] (Z)-nonadec-9-enoate;[2-(12-hydroxy-11-prop-2-enoyloxyoctadecanoyl)oxy-3-[(E)-9-hydroxy-10-prop-2-enoyloxyoctadec-11-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate;[2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxypropyl] (9E,11E)-octadeca-9,11-dienoate |
| SMILES | C=CC(=O)OC(/C=C/CCCCCC)C(O)CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(OC(=O)C=C)C(O)CCCCCCCC)OC(=O)CCCCCCCCCC(OC(=O)C=C)C(O)CCCCCC.C=CC(=O)OC(CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(O)C(CC(OC(=O)C=C)C(O)CCCCC)OC(=O)C=C)OC(=O)CCCCCCC/C=C\CCCCCCCCC)C(O)CCCCCCCC.CCCC/C=C/C=C/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/C=C/CCCCCC)OC(=O)CCCCCCC/C=C/C=C/CCCCCC |
| InChI | InChI=1S/C67H116O15.C66H114O15.C57H96O6/c1-7-13-16-18-20-21-22-23-24-25-26-27-28-29-35-44-51-67(76)79-55(54-78-66(75)50-43-37-31-34-41-48-59(80-62(71)10-4)56(68)46-39-32-19-17-14-8-2)53-77-65(74)49-42-36-30-33-40-47-58(70)61(82-64(73)12-6)52-60(81-63(72)11-5)57(69)45-38-15-9-3;1-7-13-16-19-26-35-44-56(68)60(81-63(72)12-6)48-39-30-25-33-41-50-65(74)77-53-54(78-66(75)51-42-31-23-21-22-29-38-47-58(79-61(70)10-4)55(67)43-34-18-15-9-3)52-76-64(73)49-40-32-24-27-36-45-57(69)59(80-62(71)11-5)46-37-28-20-17-14-8-2;1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h10-12,24-25,55-61,68-70H,4-9,13-23,26-54H2,1-3H3;10-12,37,46,54-60,67-69H,4-9,13-36,38-45,47-53H2,1-3H3;13,16,19-30,54H,4-12,14-15,17-18,31-53H2,1-3H3/b25-24-;46-37+;16-13+,22-19+,23-20+,24-21+,28-25+,29-26+,30-27+ |
| InChIKey | VGGIOGAIOVAWMZ-ZBMRTVOYSA-N |
| XLogP | 46.75 |
| TPSA | 515.88 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 163 |
| Heavy Atoms | 226 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3186.66 |
| LogP ≤ 5 | 46.75 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 36 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'} |
|---|