C176H172N4O42 — CID 167700487
2-[18-(1-carboxy-3-methylbutyl)-11,14,22,26-tetrakis[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-7-yl]-4-methylpentanoic acid;2-ethoxyethyl 2-[18-[1-(2-ethoxyethoxy)-4-methyl-1-oxopentan-2-yl]-11,14,22,26-tetrakis[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-7-yl]-4-methylpentanoate (PubChem CID 167700487) has the molecular formula C176H172N4O42 and a molecular weight of 3015.30 g/mol. Its IUPAC name is 2-[18-(1-carboxy-3-methylbutyl)-11,14,22,26-tetrakis[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-7-yl]-4-methylpentanoic acid;2-ethoxyethyl 2-[18-[1-(2-ethoxyethoxy)-4-methyl-1-oxopentan-2-yl]-11,14,22,26-tetrakis[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-7-yl]-4-methylpentanoate.
| Compound Name | 2-[18-(1-carboxy-3-methylbutyl)-11,14,22,26-tetrakis[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-7-yl]-4-methylpentanoic acid;2-ethoxyethyl 2-[18-[1-(2-ethoxyethoxy)-4-methyl-1-oxopentan-2-yl]-11,14,22,26-tetrakis[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-7-yl]-4-methylpentanoate |
|---|---|
| PubChem CID | 167700487 |
| Molecular Formula | C176H172N4O42 |
| Molecular Weight | 3015.30 g/mol |
| Exact Mass | 3013.14 |
| IUPAC Name | 2-[18-(1-carboxy-3-methylbutyl)-11,14,22,26-tetrakis[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-7-yl]-4-methylpentanoic acid;2-ethoxyethyl 2-[18-[1-(2-ethoxyethoxy)-4-methyl-1-oxopentan-2-yl]-11,14,22,26-tetrakis[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-7-yl]-4-methylpentanoate |
| 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)O)C7=O)C(=O)N(C(CC(C)C)C(=O)O)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)OCCOCC)C7=O)C(=O)N(C(CC(C)C)C(=O)OCCOCC)C3=O)cc1 |
| InChI | InChI=1S/C92H94N2O22.C84H78N2O20/c1-15-105-41-43-111-91(103)69(45-51(3)4)93-83(95)65-47-71(113-61-25-17-57(18-26-61)33-37-107-87(99)53(7)8)77-79-73(115-63-29-21-59(22-30-63)35-39-109-89(101)55(11)12)49-67-76-68(86(98)94(85(67)97)70(46-52(5)6)92(104)112-44-42-106-16-2)50-74(116-64-31-23-60(24-32-64)36-40-110-90(102)56(13)14)80(82(76)79)78-72(48-66(84(93)96)75(65)81(77)78)114-62-27-19-58(20-28-62)34-38-108-88(100)54(9)10;1-43(2)37-61(79(91)92)85-75(87)57-39-63(103-53-21-13-49(14-22-53)29-33-99-81(95)45(5)6)69-71-65(105-55-25-17-51(18-26-55)31-35-101-83(97)47(9)10)41-59-68-60(78(90)86(77(59)89)62(80(93)94)38-44(3)4)42-66(106-56-27-19-52(20-28-56)32-36-102-84(98)48(11)12)72(74(68)71)70-64(40-58(76(85)88)67(57)73(69)70)104-54-23-15-50(16-24-54)30-34-100-82(96)46(7)8/h17-32,47-52,69-70H,7,9,11,13,15-16,33-46H2,1-6,8,10,12,14H3;13-28,39-44,61-62H,5,7,9,11,29-38H2,1-4,6,8,10,12H3,(H,91,92)(H,93,94) |
| InChIKey | YHPBNJHGAMBYIP-UHFFFAOYSA-N |
| XLogP | 32.48 |
| TPSA | 579.42 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 72 |
| Heavy Atoms | 222 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3015.30 |
| LogP ≤ 5 | 32.48 |
| H-Bond Donors ≤ 5 | 2 |
| 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': '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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