C285H546O58 — CID 158044704
[3-(9,10-dihydroxydecanoyloxy)-2-hexadecanoyloxypropyl] 9,10-dihydroxyhexadecanoate;[3-(9,10-dihydroxydodecanoyloxy)-2-heptadecanoyloxypropyl] 9,10-dihydroxyheptadecanoate;[3-(9,10-dihydroxydodecanoyloxy)-2-hexadecanoyloxypropyl] heptadecanoate;[3-(9,10-dihydroxydodecanoyloxy)-2-octadecanoyloxypropyl] 9,10-dihydroxyoctadecanoate;[3-(9,10-dihydroxydodecanoyloxy)-2-pentadecanoyloxypropyl] 9,10-dihydroxyheptadecanoate;[3-(9,10-dihydroxydodecanoyloxy)-2-tridecanoyloxypropyl] 9,10-dihydroxyheptadecanoate (PubChem CID 158044704) has the molecular formula C285H546O58 and a molecular weight of 4901.45 g/mol. Its IUPAC name is [3-(9,10-dihydroxydecanoyloxy)-2-hexadecanoyloxypropyl] 9,10-dihydroxyhexadecanoate;[3-(9,10-dihydroxydodecanoyloxy)-2-heptadecanoyloxypropyl] 9,10-dihydroxyheptadecanoate;[3-(9,10-dihydroxydodecanoyloxy)-2-hexadecanoyloxypropyl] heptadecanoate;[3-(9,10-dihydroxydodecanoyloxy)-2-octadecanoyloxypropyl] 9,10-dihydroxyoctadecanoate;[3-(9,10-dihydroxydodecanoyloxy)-2-pentadecanoyloxypropyl] 9,10-dihydroxyheptadecanoate;[3-(9,10-dihydroxydodecanoyloxy)-2-tridecanoyloxypropyl] 9,10-dihydroxyheptadecanoate.
| Compound Name | [3-(9,10-dihydroxydecanoyloxy)-2-hexadecanoyloxypropyl] 9,10-dihydroxyhexadecanoate;[3-(9,10-dihydroxydodecanoyloxy)-2-heptadecanoyloxypropyl] 9,10-dihydroxyheptadecanoate;[3-(9,10-dihydroxydodecanoyloxy)-2-hexadecanoyloxypropyl] heptadecanoate;[3-(9,10-dihydroxydodecanoyloxy)-2-octadecanoyloxypropyl] 9,10-dihydroxyoctadecanoate;[3-(9,10-dihydroxydodecanoyloxy)-2-pentadecanoyloxypropyl] 9,10-dihydroxyheptadecanoate;[3-(9,10-dihydroxydodecanoyloxy)-2-tridecanoyloxypropyl] 9,10-dihydroxyheptadecanoate |
|---|---|
| PubChem CID | 158044704 |
| Molecular Formula | C285H546O58 |
| Molecular Weight | 4901.45 g/mol |
| Exact Mass | 4897.98 |
| IUPAC Name | [3-(9,10-dihydroxydecanoyloxy)-2-hexadecanoyloxypropyl] 9,10-dihydroxyhexadecanoate;[3-(9,10-dihydroxydodecanoyloxy)-2-heptadecanoyloxypropyl] 9,10-dihydroxyheptadecanoate;[3-(9,10-dihydroxydodecanoyloxy)-2-hexadecanoyloxypropyl] heptadecanoate;[3-(9,10-dihydroxydodecanoyloxy)-2-octadecanoyloxypropyl] 9,10-dihydroxyoctadecanoate;[3-(9,10-dihydroxydodecanoyloxy)-2-pentadecanoyloxypropyl] 9,10-dihydroxyheptadecanoate;[3-(9,10-dihydroxydodecanoyloxy)-2-tridecanoyloxypropyl] 9,10-dihydroxyheptadecanoate |
| SMILES | CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC(O)C(O)CC)COC(=O)CCCCCCCC(O)C(O)CCCCCCC.CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC(O)C(O)CC)COC(=O)CCCCCCCC(O)C(O)CCCCCCC.CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC(O)CO)COC(=O)CCCCCCCC(O)C(O)CCCCCC.CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC(O)C(O)CC)COC(=O)CCCCCCCC(O)C(O)CCCCCCC.CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(O)C(O)CC)OC(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC(O)C(O)CC)COC(=O)CCCCCCCC(O)C(O)CCCCCCCC |
| InChI | InChI=1S/C51H98O10.C49H94O10.C48H92O8.C47H90O10.2C45H86O10/c1-4-7-9-11-13-14-15-16-17-18-19-20-21-27-35-41-51(58)61-44(42-59-49(56)39-33-28-22-25-30-36-46(53)45(52)6-3)43-60-50(57)40-34-29-23-26-32-38-48(55)47(54)37-31-24-12-10-8-5-2;1-4-7-9-11-12-13-14-15-16-17-18-19-25-33-39-49(56)59-42(40-57-47(54)37-31-26-20-23-29-34-44(51)43(50)6-3)41-58-48(55)38-32-27-21-24-30-36-46(53)45(52)35-28-22-10-8-5-2;1-4-7-9-11-13-15-17-19-21-22-24-26-30-34-38-46(51)54-41-43(42-55-47(52)39-35-32-28-29-33-37-45(50)44(49)6-3)56-48(53)40-36-31-27-25-23-20-18-16-14-12-10-8-5-2;1-4-7-9-11-12-13-14-15-16-17-23-31-37-47(54)57-40(38-55-45(52)35-29-24-18-21-27-32-42(49)41(48)6-3)39-56-46(53)36-30-25-19-22-28-34-44(51)43(50)33-26-20-10-8-5-2;1-4-7-9-11-12-13-14-15-21-29-35-45(52)55-38(36-53-43(50)33-27-22-16-19-25-30-40(47)39(46)6-3)37-54-44(51)34-28-23-17-20-26-32-42(49)41(48)31-24-18-10-8-5-2;1-3-5-7-9-10-11-12-13-14-15-16-21-29-35-45(52)55-40(37-53-43(50)33-27-22-17-19-24-30-39(47)36-46)38-54-44(51)34-28-23-18-20-26-32-42(49)41(48)31-25-8-6-4-2/h44-48,52-55H,4-43H2,1-3H3;42-46,50-53H,4-41H2,1-3H3;43-45,49-50H,4-42H2,1-3H3;40-44,48-51H,4-39H2,1-3H3;38-42,46-49H,4-37H2,1-3H3;39-42,46-49H,3-38H2,1-2H3 |
| InChIKey | FITRRDHMCMGOFW-UHFFFAOYSA-N |
| XLogP | 67.74 |
| TPSA | 918.46 Ų |
| H-Bond Donors | 22 |
| H-Bond Acceptors | 58 |
| Rotatable Bonds | 262 |
| Heavy Atoms | 343 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4901.45 |
| LogP ≤ 5 | 67.74 |
| H-Bond Donors ≤ 5 | 22 |
| H-Bond Acceptors ≤ 10 | 58 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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