C149H221N11O40 — CID 162004114
[2,6-dimethyl-4-[(5-methyl-2-oxohexan-3-yl)carbamoyloxymethyl]phenyl] acetate;[2,6-dimethyl-4-[(5-methyl-2-oxohexan-3-yl)carbamoyloxymethyl]phenyl] propanoate;methyl [4-[[12-[(5-methyl-2-oxohexan-3-yl)amino]-12-oxododecyl]carbamoyloxymethyl]phenyl] carbonate;methyl [4-[(5-methyl-2-oxohexan-3-yl)carbamoyloxymethyl]phenyl] carbonate;methyl [4-(12-oxotridecylcarbamoyloxymethyl)phenyl] carbonate;[4-[[3-oxo-3-(propylamino)propyl]carbamoyloxy]phenyl]methyl N-(5-methyl-2-oxohexan-3-yl)carbamate;[4-(propylcarbamoyloxy)phenyl]methyl N-(5-methyl-2-oxohexan-3-yl)carbamate (PubChem CID 162004114) has the molecular formula C149H221N11O40 and a molecular weight of 2806.44 g/mol. Its IUPAC name is [2,6-dimethyl-4-[(5-methyl-2-oxohexan-3-yl)carbamoyloxymethyl]phenyl] acetate;[2,6-dimethyl-4-[(5-methyl-2-oxohexan-3-yl)carbamoyloxymethyl]phenyl] propanoate;methyl [4-[[12-[(5-methyl-2-oxohexan-3-yl)amino]-12-oxododecyl]carbamoyloxymethyl]phenyl] carbonate;methyl [4-[(5-methyl-2-oxohexan-3-yl)carbamoyloxymethyl]phenyl] carbonate;methyl [4-(12-oxotridecylcarbamoyloxymethyl)phenyl] carbonate;[4-[[3-oxo-3-(propylamino)propyl]carbamoyloxy]phenyl]methyl N-(5-methyl-2-oxohexan-3-yl)carbamate;[4-(propylcarbamoyloxy)phenyl]methyl N-(5-methyl-2-oxohexan-3-yl)carbamate.
| Compound Name | [2,6-dimethyl-4-[(5-methyl-2-oxohexan-3-yl)carbamoyloxymethyl]phenyl] acetate;[2,6-dimethyl-4-[(5-methyl-2-oxohexan-3-yl)carbamoyloxymethyl]phenyl] propanoate;methyl [4-[[12-[(5-methyl-2-oxohexan-3-yl)amino]-12-oxododecyl]carbamoyloxymethyl]phenyl] carbonate;methyl [4-[(5-methyl-2-oxohexan-3-yl)carbamoyloxymethyl]phenyl] carbonate;methyl [4-(12-oxotridecylcarbamoyloxymethyl)phenyl] carbonate;[4-[[3-oxo-3-(propylamino)propyl]carbamoyloxy]phenyl]methyl N-(5-methyl-2-oxohexan-3-yl)carbamate;[4-(propylcarbamoyloxy)phenyl]methyl N-(5-methyl-2-oxohexan-3-yl)carbamate |
|---|---|
| PubChem CID | 162004114 |
| Molecular Formula | C149H221N11O40 |
| Molecular Weight | 2806.44 g/mol |
| Exact Mass | 2804.56 |
| IUPAC Name | [2,6-dimethyl-4-[(5-methyl-2-oxohexan-3-yl)carbamoyloxymethyl]phenyl] acetate;[2,6-dimethyl-4-[(5-methyl-2-oxohexan-3-yl)carbamoyloxymethyl]phenyl] propanoate;methyl [4-[[12-[(5-methyl-2-oxohexan-3-yl)amino]-12-oxododecyl]carbamoyloxymethyl]phenyl] carbonate;methyl [4-[(5-methyl-2-oxohexan-3-yl)carbamoyloxymethyl]phenyl] carbonate;methyl [4-(12-oxotridecylcarbamoyloxymethyl)phenyl] carbonate;[4-[[3-oxo-3-(propylamino)propyl]carbamoyloxy]phenyl]methyl N-(5-methyl-2-oxohexan-3-yl)carbamate;[4-(propylcarbamoyloxy)phenyl]methyl N-(5-methyl-2-oxohexan-3-yl)carbamate |
| SMILES | CC(=O)Oc1c(C)cc(COC(=O)NC(CC(C)C)C(C)=O)cc1C.CCC(=O)Oc1c(C)cc(COC(=O)NC(CC(C)C)C(C)=O)cc1C.CCCNC(=O)CCNC(=O)Oc1ccc(COC(=O)NC(CC(C)C)C(C)=O)cc1.CCCNC(=O)Oc1ccc(COC(=O)NC(CC(C)C)C(C)=O)cc1.COC(=O)Oc1ccc(COC(=O)NC(CC(C)C)C(C)=O)cc1.COC(=O)Oc1ccc(COC(=O)NCCCCCCCCCCCC(=O)NC(CC(C)C)C(C)=O)cc1.COC(=O)Oc1ccc(COC(=O)NCCCCCCCCCCCC(C)=O)cc1 |
| InChI | InChI=1S/C29H46N2O7.C23H35NO6.C22H33N3O6.C20H29NO5.C19H28N2O5.C19H27NO5.C17H23NO6/c1-22(2)20-26(23(3)32)31-27(33)14-12-10-8-6-5-7-9-11-13-19-30-28(34)37-21-24-15-17-25(18-16-24)38-29(35)36-4;1-19(25)12-10-8-6-4-3-5-7-9-11-17-24-22(26)29-18-20-13-15-21(16-14-20)30-23(27)28-2;1-5-11-23-20(27)10-12-24-21(28)31-18-8-6-17(7-9-18)14-30-22(29)25-19(16(4)26)13-15(2)3;1-7-18(23)26-19-13(4)9-16(10-14(19)5)11-25-20(24)21-17(15(6)22)8-12(2)3;1-5-10-20-18(23)26-16-8-6-15(7-9-16)12-25-19(24)21-17(14(4)22)11-13(2)3;1-11(2)7-17(14(5)21)20-19(23)24-10-16-8-12(3)18(13(4)9-16)25-15(6)22;1-11(2)9-15(12(3)19)18-16(20)23-10-13-5-7-14(8-6-13)24-17(21)22-4/h15-18,22,26H,5-14,19-21H2,1-4H3,(H,30,34)(H,31,33);13-16H,3-12,17-18H2,1-2H3,(H,24,26);6-9,15,19H,5,10-14H2,1-4H3,(H,23,27)(H,24,28)(H,25,29);9-10,12,17H,7-8,11H2,1-6H3,(H,21,24);6-9,13,17H,5,10-12H2,1-4H3,(H,20,23)(H,21,24);8-9,11,17H,7,10H2,1-6H3,(H,20,23);5-8,11,15H,9-10H2,1-4H3,(H,18,20) |
| InChIKey | YSPFPRCYOCLUSY-UHFFFAOYSA-N |
| XLogP | 28.33 |
| TPSA | 681.85 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 77 |
| Heavy Atoms | 200 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2806.44 |
| LogP ≤ 5 | 28.33 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 40 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'} |
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