C182H188N8O38 — CID 167532537
2-[4-[[7,18-bis[1-(2-ethoxyethylamino)-4-methyl-1-oxopentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]phenyl]ethyl 2-methylprop-2-enoate;2-[4-[[7,18-bis[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]phenyl]ethyl 2-methylprop-2-enoate (PubChem CID 167532537) has the molecular formula C182H188N8O38 and a molecular weight of 3095.52 g/mol. Its IUPAC name is 2-[4-[[7,18-bis[1-(2-ethoxyethylamino)-4-methyl-1-oxopentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]phenyl]ethyl 2-methylprop-2-enoate;2-[4-[[7,18-bis[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]phenyl]ethyl 2-methylprop-2-enoate.
| Compound Name | 2-[4-[[7,18-bis[1-(2-ethoxyethylamino)-4-methyl-1-oxopentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]phenyl]ethyl 2-methylprop-2-enoate;2-[4-[[7,18-bis[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]phenyl]ethyl 2-methylprop-2-enoate |
|---|---|
| PubChem CID | 167532537 |
| Molecular Formula | C182H188N8O38 |
| Molecular Weight | 3095.52 g/mol |
| Exact Mass | 3093.30 |
| IUPAC Name | 2-[4-[[7,18-bis[1-(2-ethoxyethylamino)-4-methyl-1-oxopentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]phenyl]ethyl 2-methylprop-2-enoate;2-[4-[[7,18-bis[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]-14,22,26-tris[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]phenyl]ethyl 2-methylprop-2-enoate |
| SMILES | C=C(C)C(=O)OCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCOC(=O)C(=C)C)cc5)c5c6c(Oc7ccc(CCOC(=O)C(=C)C)cc7)cc7c8c(cc(Oc9ccc(CCOC(=O)C(=C)C)cc9)c(c2c45)c86)C(=O)N(C(CC(C)C)C(=O)NCCC)C7=O)C(=O)N(C(CC(C)C)C(=O)NCCC)C3=O)cc1.C=C(C)C(=O)OCCc1ccc(Oc2cc3c4c(cc(Oc5ccc(CCOC(=O)C(=C)C)cc5)c5c6c(Oc7ccc(CCOC(=O)C(=C)C)cc7)cc7c8c(cc(Oc9ccc(CCOC(=O)C(=C)C)cc9)c(c2c45)c86)C(=O)N(C(CC(C)C)C(=O)NCCOCC)C7=O)C(=O)N(C(CC(C)C)C(=O)NCCOCC)C3=O)cc1 |
| InChI | InChI=1S/C92H96N4O20.C90H92N4O18/c1-15-107-43-37-93-83(97)69(45-51(3)4)95-85(99)65-47-71(113-61-25-17-57(18-26-61)33-39-109-89(103)53(7)8)77-79-73(115-63-29-21-59(22-30-63)35-41-111-91(105)55(11)12)49-67-76-68(88(102)96(87(67)101)70(46-52(5)6)84(98)94-38-44-108-16-2)50-74(116-64-31-23-60(24-32-64)36-42-112-92(106)56(13)14)80(82(76)79)78-72(48-66(86(95)100)75(65)81(77)78)114-62-27-19-58(20-28-62)34-40-110-90(104)54(9)10;1-15-37-91-81(95)67(43-49(3)4)93-83(97)63-45-69(109-59-25-17-55(18-26-59)33-39-105-87(101)51(7)8)75-77-71(111-61-29-21-57(22-30-61)35-41-107-89(103)53(11)12)47-65-74-66(86(100)94(85(65)99)68(44-50(5)6)82(96)92-38-16-2)48-72(112-62-31-23-58(24-32-62)36-42-108-90(104)54(13)14)78(80(74)77)76-70(46-64(84(93)98)73(63)79(75)76)110-60-27-19-56(20-28-60)34-40-106-88(102)52(9)10/h17-32,47-52,69-70H,7,9,11,13,15-16,33-46H2,1-6,8,10,12,14H3,(H,93,97)(H,94,98);17-32,45-50,67-68H,7,9,11,13,15-16,33-44H2,1-6,8,10,12,14H3,(H,91,95)(H,92,96) |
| InChIKey | ADYDYDJULICFND-UHFFFAOYSA-N |
| XLogP | 32.51 |
| TPSA | 568.62 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 38 |
| Rotatable Bonds | 76 |
| Heavy Atoms | 228 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3095.52 |
| LogP ≤ 5 | 32.51 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 38 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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