C278H532N8O40 — CID 158850979
[3-[(5-amino-6-ethoxy-6-oxohexyl)-[2,3-di(dodecanoyloxy)propyl]amino]-2-dodecanoyloxypropyl] dodecanoate;[3-[(5-amino-6-ethoxy-6-oxohexyl)-[2,3-di(hexadecanoyloxy)propyl]amino]-2-hexadecanoyloxypropyl] hexadecanoate;[3-[(5-amino-6-methoxy-6-oxohexyl)-[2,3-di(dodecanoyloxy)propyl]amino]-2-dodecanoyloxypropyl] dodecanoate;[3-[(5-amino-6-methoxy-6-oxohexyl)-[2,3-di(hexadecanoyloxy)propyl]amino]-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 158850979) has the molecular formula C278H532N8O40 and a molecular weight of 4627.33 g/mol. Its IUPAC name is [3-[(5-amino-6-ethoxy-6-oxohexyl)-[2,3-di(dodecanoyloxy)propyl]amino]-2-dodecanoyloxypropyl] dodecanoate;[3-[(5-amino-6-ethoxy-6-oxohexyl)-[2,3-di(hexadecanoyloxy)propyl]amino]-2-hexadecanoyloxypropyl] hexadecanoate;[3-[(5-amino-6-methoxy-6-oxohexyl)-[2,3-di(dodecanoyloxy)propyl]amino]-2-dodecanoyloxypropyl] dodecanoate;[3-[(5-amino-6-methoxy-6-oxohexyl)-[2,3-di(hexadecanoyloxy)propyl]amino]-2-hexadecanoyloxypropyl] hexadecanoate.
| Compound Name | [3-[(5-amino-6-ethoxy-6-oxohexyl)-[2,3-di(dodecanoyloxy)propyl]amino]-2-dodecanoyloxypropyl] dodecanoate;[3-[(5-amino-6-ethoxy-6-oxohexyl)-[2,3-di(hexadecanoyloxy)propyl]amino]-2-hexadecanoyloxypropyl] hexadecanoate;[3-[(5-amino-6-methoxy-6-oxohexyl)-[2,3-di(dodecanoyloxy)propyl]amino]-2-dodecanoyloxypropyl] dodecanoate;[3-[(5-amino-6-methoxy-6-oxohexyl)-[2,3-di(hexadecanoyloxy)propyl]amino]-2-hexadecanoyloxypropyl] hexadecanoate |
|---|---|
| PubChem CID | 158850979 |
| Molecular Formula | C278H532N8O40 |
| Molecular Weight | 4627.33 g/mol |
| Exact Mass | 4623.98 |
| IUPAC Name | [3-[(5-amino-6-ethoxy-6-oxohexyl)-[2,3-di(dodecanoyloxy)propyl]amino]-2-dodecanoyloxypropyl] dodecanoate;[3-[(5-amino-6-ethoxy-6-oxohexyl)-[2,3-di(hexadecanoyloxy)propyl]amino]-2-hexadecanoyloxypropyl] hexadecanoate;[3-[(5-amino-6-methoxy-6-oxohexyl)-[2,3-di(dodecanoyloxy)propyl]amino]-2-dodecanoyloxypropyl] dodecanoate;[3-[(5-amino-6-methoxy-6-oxohexyl)-[2,3-di(hexadecanoyloxy)propyl]amino]-2-hexadecanoyloxypropyl] hexadecanoate |
| SMILES | CCCCCCCCCCCC(=O)OCC(CN(CCCCC(N)C(=O)OC)CC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC.CCCCCCCCCCCC(=O)OCC(CN(CCCCC(N)C(=O)OCC)CC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)OCC(CN(CCCCC(N)C(=O)OC)CC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)OCC(CN(CCCCC(N)C(=O)OCC)CC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC |
| InChI | InChI=1S/C78H150N2O10.C77H148N2O10.C62H118N2O10.C61H116N2O10/c1-6-11-15-19-23-27-31-35-39-43-47-51-55-62-74(81)87-69-71(89-76(83)64-57-53-49-45-41-37-33-29-25-21-17-13-8-3)67-80(66-60-59-61-73(79)78(85)86-10-5)68-72(90-77(84)65-58-54-50-46-42-38-34-30-26-22-18-14-9-4)70-88-75(82)63-56-52-48-44-40-36-32-28-24-20-16-12-7-2;1-6-10-14-18-22-26-30-34-38-42-46-50-54-61-73(80)86-68-70(88-75(82)63-56-52-48-44-40-36-32-28-24-20-16-12-8-3)66-79(65-59-58-60-72(78)77(84)85-5)67-71(89-76(83)64-57-53-49-45-41-37-33-29-25-21-17-13-9-4)69-87-74(81)62-55-51-47-43-39-35-31-27-23-19-15-11-7-2;1-6-11-15-19-23-27-31-35-39-46-58(65)71-53-55(73-60(67)48-41-37-33-29-25-21-17-13-8-3)51-64(50-44-43-45-57(63)62(69)70-10-5)52-56(74-61(68)49-42-38-34-30-26-22-18-14-9-4)54-72-59(66)47-40-36-32-28-24-20-16-12-7-2;1-6-10-14-18-22-26-30-34-38-45-57(64)70-52-54(72-59(66)47-40-36-32-28-24-20-16-12-8-3)50-63(49-43-42-44-56(62)61(68)69-5)51-55(73-60(67)48-41-37-33-29-25-21-17-13-9-4)53-71-58(65)46-39-35-31-27-23-19-15-11-7-2/h71-73H,6-70,79H2,1-5H3;70-72H,6-69,78H2,1-5H3;55-57H,6-54,63H2,1-5H3;54-56H,6-53,62H2,1-5H3 |
| InChIKey | IZLDEWMBUNLFRE-UHFFFAOYSA-N |
| XLogP | 75.47 |
| TPSA | 643.04 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 48 |
| Rotatable Bonds | 258 |
| Heavy Atoms | 326 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4627.33 |
| LogP ≤ 5 | 75.47 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 48 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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