C199H261F10N7O25 — CID 161316724
2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylcarbamoyloxy]-4-(trifluoromethyl)benzoic acid;ethyl 5-(2,4-difluorophenyl)-2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylcarbamoyloxy]benzoate;ethyl 5-(2,4-difluorophenyl)-2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-4-methylpentanoyl]oxybenzoate;ethyl 2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-4-methylpentanoyl]oxy-4-(trifluoromethyl)benzoate;ethyl 2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-phenylpropanoyl]oxybenzoate;methane (PubChem CID 161316724) has the molecular formula C199H261F10N7O25 and a molecular weight of 3341.28 g/mol. Its IUPAC name is 2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylcarbamoyloxy]-4-(trifluoromethyl)benzoic acid;ethyl 5-(2,4-difluorophenyl)-2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylcarbamoyloxy]benzoate;ethyl 5-(2,4-difluorophenyl)-2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-4-methylpentanoyl]oxybenzoate;ethyl 2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-4-methylpentanoyl]oxy-4-(trifluoromethyl)benzoate;ethyl 2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-phenylpropanoyl]oxybenzoate;methane.
| Compound Name | 2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylcarbamoyloxy]-4-(trifluoromethyl)benzoic acid;ethyl 5-(2,4-difluorophenyl)-2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylcarbamoyloxy]benzoate;ethyl 5-(2,4-difluorophenyl)-2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-4-methylpentanoyl]oxybenzoate;ethyl 2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-4-methylpentanoyl]oxy-4-(trifluoromethyl)benzoate;ethyl 2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-phenylpropanoyl]oxybenzoate;methane |
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| PubChem CID | 161316724 |
| Molecular Formula | C199H261F10N7O25 |
| Molecular Weight | 3341.28 g/mol |
| Exact Mass | 3338.92 |
| IUPAC Name | 2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylcarbamoyloxy]-4-(trifluoromethyl)benzoic acid;ethyl 5-(2,4-difluorophenyl)-2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylcarbamoyloxy]benzoate;ethyl 5-(2,4-difluorophenyl)-2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-4-methylpentanoyl]oxybenzoate;ethyl 2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-4-methylpentanoyl]oxy-4-(trifluoromethyl)benzoate;ethyl 2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-phenylpropanoyl]oxybenzoate;methane |
| SMILES | C.C.C.C.C.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NC(CC(C)C)C(=O)Oc1cc(C(F)(F)F)ccc1C(=O)OCC.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NC(CC(C)C)C(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)OCC.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NC(Cc1ccccc1)C(=O)Oc1ccccc1C(=O)OCC.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)OCC |
| InChI | InChI=1S/C43H53F2NO5.C40H48F2N2O5.C40H49NO5.C38H50F3NO5.C33H41F3N2O5.5CH4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-41(47)46-39(30-33(3)4)43(49)51-40-29-26-34(31-37(40)42(48)50-6-2)36-28-27-35(44)32-38(36)45;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-38(45)43-28-29-44-40(47)49-37-27-24-32(30-35(37)39(46)48-4-2)34-26-25-33(41)31-36(34)42;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-32-38(42)41-36(33-34-28-23-22-24-29-34)40(44)46-37-31-27-26-30-35(37)39(43)45-4-2;1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(43)42-33(28-30(3)4)37(45)47-34-29-31(38(39,40)41)26-27-32(34)36(44)46-6-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(39)37-24-25-38-32(42)43-29-26-27(33(34,35)36)22-23-28(29)31(40)41;;;;;/h7-8,10-11,13-14,16-17,19-20,22-23,26-29,31-33,39H,5-6,9,12,15,18,21,24-25,30H2,1-4H3,(H,46,47);5-6,8-9,11-12,14-15,17-18,20-21,24-27,30-31H,3-4,7,10,13,16,19,22-23,28-29H2,1-2H3,(H,43,45)(H,44,47);5-6,8-9,11-12,14-15,17-18,20-24,26-31,36H,3-4,7,10,13,16,19,25,32-33H2,1-2H3,(H,41,42);7-8,10-11,13-14,16-17,19-20,22-23,26-27,29-30,33H,5-6,9,12,15,18,21,24-25,28H2,1-4H3,(H,42,43);3-4,6-7,9-10,12-13,15-16,18-19,22-23,26H,2,5,8,11,14,17,20-21,24-25H2,1H3,(H,37,39)(H,38,42)(H,40,41);5*1H4/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-;2*6-5-,9-8-,12-11-,15-14-,18-17-,21-20-;8-7-,11-10-,14-13-,17-16-,20-19-,23-22-;4-3-,7-6-,10-9-,13-12-,16-15-,19-18-;;;;; |
| InChIKey | VJPBXFCKEGUYCK-GITNWZLFSA-N |
| XLogP | 50.25 |
| TPSA | 443.56 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 104 |
| Heavy Atoms | 241 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3341.28 |
| LogP ≤ 5 | 50.25 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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