[(3R)-4-[[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;[(3R)-4-[[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;[(3R)-4-[(4,4-dimethyl-3-oxopentyl)amino]-3-methoxy-2,2-dimethyl-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[[(9R)-9-hydroxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-hydroxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide;methane;(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide;(8Z,11Z,14Z)-2-methylicosa-8,11,14-trien-3-one;(Z)-2-methylicos-11-en-3-one;2-methyloctadecan-3-one;2-methyltetradecan-3-one

C343H583N9O39S10 — CID 161119007

IUPAC[(3R)-4-[[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;[(3R)-4-[[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;[(3R)-4-[(4,4-dimethyl-3-oxopentyl)amino]-3-methoxy-2,2-dimethyl-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[[(9R)-9-hydroxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-hydroxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide;methane;(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide;(8Z,11Z,14Z)-2-methylicosa-8,11,14-trien-3-one;(Z)-2-methylicos-11-en-3-one;2-methyloctadecan-3-one;2-methyltetradecan-3-one
SMILESC.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)NCCSSCCCC(=O)CCCC(=O)[C@H](O)C(C)(C)COC(C)(C)C.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)NCCSSCCCC(=O)CCCC(=O)[C@H](OC)C(C)(C)COC(C)(C)C.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(C)(C)C.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(C)(C)[C@@H](OC)C(=O)NCCC(=O)C(C)(C)C.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCSSCCCC(=O)CCCC(=O)[C@H](O)C(C)(C)COC(C)(C)C.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCSSCCCC(=O)CCCC(=O)[C@H](OC)C(C)(C)COC(C)(C)C.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(C)(C)C.CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)C(C)C.CCCCCCCC/C=C\CCCCCCCC(=O)C(C)C.CCCCCCCCCCCC(=O)C(C)C.CCCCCCCCCCCCCCCC(=O)C(C)C
InChIInChI=1S/C41H67NO5S2.C40H67NO5S2.C40H65NO5S2.C39H65NO5S2.C36H58N2O5S.C35H58N2O5S.C35H55NO5.C21H40O.C21H36O.C19H38O.C15H30O.CH4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-31-38(45)42-32-34-49-48-33-27-29-36(43)28-26-30-37(44)39(46-7)41(5,6)35-47-40(2,3)4;1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30-37(44)41-31-33-48-47-32-26-28-35(42)27-25-29-36(43)38(45-7)40(5,6)34-46-39(2,3)4;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30-37(44)41-31-33-48-47-32-26-28-35(42)27-25-29-36(43)38(45)40(5,6)34-46-39(2,3)4;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-36(43)40-30-32-47-46-31-25-27-34(41)26-24-28-35(42)37(44)39(5,6)33-45-38(2,3)4;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-32(40)43-30-36(5,6)33(41)34(42)38-27-26-31(39)37-28-29-44-35(2,3)4;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(39)42-29-35(5,6)32(40)33(41)37-26-25-30(38)36-27-28-43-34(2,3)4;1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31(38)41-29-35(5,6)32(40-7)33(39)36-28-27-30(37)34(2,3)4;2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)20(2)3;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)18(2)3;1-4-5-6-7-8-9-10-11-12-13-15(16)14(2)3;/h9-10,12-13,15-16,18-19,21-22,24-25,39H,8,11,14,17,20,23,26-35H2,1-7H3,(H,42,45);9-10,12-13,15-16,18-19,21-22,38H,8,11,14,17,20,23-34H2,1-7H3,(H,41,44);8-9,11-12,14-15,17-18,20-21,23-24,38,45H,7,10,13,16,19,22,25-34H2,1-6H3,(H,41,44);8-9,11-12,14-15,17-18,20-21,37,44H,7,10,13,16,19,22-33H2,1-6H3,(H,40,43);8-9,11-12,14-15,17-18,20-21,23-24,33,41H,7,10,13,16,19,22,25-30H2,1-6H3,(H,37,39)(H,38,42);8-9,11-12,14-15,17-18,20-21,32,40H,7,10,13,16,19,22-29H2,1-6H3,(H,36,38)(H,37,41);9-10,12-13,15-16,18-19,21-22,24-25,32H,8,11,14,17,20,23,26-29H2,1-7H3,(H,36,39);11-12,20H,4-10,13-19H2,1-3H3;8-9,11-12,14-15,20H,4-7,10,13,16-19H2,1-3H3;18H,4-17H2,1-3H3;14H,4-13H2,1-3H3;1H4/b10-9-,13-12-,16-15-,19-18-,22-21-,25-24-;10-9-,13-12-,16-15-,19-18-,22-21-;9-8-,12-11-,15-14-,18-17-,21-20-,24-23-;9-8-,12-11-,15-14-,18-17-,21-20-;9-8-,12-11-,15-14-,18-17-,21-20-,24-23-;9-8-,12-11-,15-14-,18-17-,21-20-;10-9-,13-12-,16-15-,19-18-,22-21-,25-24-;12-11-;9-8-,12-11-,15-14-;;;/t39-;2*38-;37-;33-;2*32-;;;;;/m0000000...../s1
InChIKeyUKRVZTREASNCGH-COPLFCHASA-N
MW5778.13 g/mol
LogP88.87
Rot. Bonds241

About [(3R)-4-[[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;[(3R)-4-[[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;[(3R)-4-[(4,4-dimethyl-3-oxopentyl)amino]-3-methoxy-2,2-dimethyl-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[[(9R)-9-hydroxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-hydroxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide;methane;(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide;(8Z,11Z,14Z)-2-methylicosa-8,11,14-trien-3-one;(Z)-2-methylicos-11-en-3-one;2-methyloctadecan-3-one;2-methyltetradecan-3-one

[(3R)-4-[[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;[(3R)-4-[[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;[(3R)-4-[(4,4-dimethyl-3-oxopentyl)amino]-3-methoxy-2,2-dimethyl-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[[(9R)-9-hydroxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-hydroxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide;methane;(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide;(8Z,11Z,14Z)-2-methylicosa-8,11,14-trien-3-one;(Z)-2-methylicos-11-en-3-one;2-methyloctadecan-3-one;2-methyltetradecan-3-one (PubChem CID 161119007) has the molecular formula C343H583N9O39S10 and a molecular weight of 5778.13 g/mol. Its IUPAC name is [(3R)-4-[[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;[(3R)-4-[[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;[(3R)-4-[(4,4-dimethyl-3-oxopentyl)amino]-3-methoxy-2,2-dimethyl-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[[(9R)-9-hydroxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-hydroxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide;methane;(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide;(8Z,11Z,14Z)-2-methylicosa-8,11,14-trien-3-one;(Z)-2-methylicos-11-en-3-one;2-methyloctadecan-3-one;2-methyltetradecan-3-one.

Molecular Properties

Compound Name[(3R)-4-[[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;[(3R)-4-[[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;[(3R)-4-[(4,4-dimethyl-3-oxopentyl)amino]-3-methoxy-2,2-dimethyl-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[[(9R)-9-hydroxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-hydroxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide;methane;(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide;(8Z,11Z,14Z)-2-methylicosa-8,11,14-trien-3-one;(Z)-2-methylicos-11-en-3-one;2-methyloctadecan-3-one;2-methyltetradecan-3-one
PubChem CID161119007
Molecular FormulaC343H583N9O39S10
Molecular Weight5778.13 g/mol
Exact Mass5773.11
IUPAC Name[(3R)-4-[[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;[(3R)-4-[[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;[(3R)-4-[(4,4-dimethyl-3-oxopentyl)amino]-3-methoxy-2,2-dimethyl-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[[(9R)-9-hydroxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-hydroxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide;methane;(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide;(8Z,11Z,14Z)-2-methylicosa-8,11,14-trien-3-one;(Z)-2-methylicos-11-en-3-one;2-methyloctadecan-3-one;2-methyltetradecan-3-one
SMILESC.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)NCCSSCCCC(=O)CCCC(=O)[C@H](O)C(C)(C)COC(C)(C)C.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)NCCSSCCCC(=O)CCCC(=O)[C@H](OC)C(C)(C)COC(C)(C)C.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(C)(C)C.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(C)(C)[C@@H](OC)C(=O)NCCC(=O)C(C)(C)C.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCSSCCCC(=O)CCCC(=O)[C@H](O)C(C)(C)COC(C)(C)C.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCSSCCCC(=O)CCCC(=O)[C@H](OC)C(C)(C)COC(C)(C)C.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(C)(C)C.CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)C(C)C.CCCCCCCC/C=C\CCCCCCCC(=O)C(C)C.CCCCCCCCCCCC(=O)C(C)C.CCCCCCCCCCCCCCCC(=O)C(C)C
InChIInChI=1S/C41H67NO5S2.C40H67NO5S2.C40H65NO5S2.C39H65NO5S2.C36H58N2O5S.C35H58N2O5S.C35H55NO5.C21H40O.C21H36O.C19H38O.C15H30O.CH4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-31-38(45)42-32-34-49-48-33-27-29-36(43)28-26-30-37(44)39(46-7)41(5,6)35-47-40(2,3)4;1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30-37(44)41-31-33-48-47-32-26-28-35(42)27-25-29-36(43)38(45-7)40(5,6)34-46-39(2,3)4;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30-37(44)41-31-33-48-47-32-26-28-35(42)27-25-29-36(43)38(45)40(5,6)34-46-39(2,3)4;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-36(43)40-30-32-47-46-31-25-27-34(41)26-24-28-35(42)37(44)39(5,6)33-45-38(2,3)4;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-32(40)43-30-36(5,6)33(41)34(42)38-27-26-31(39)37-28-29-44-35(2,3)4;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(39)42-29-35(5,6)32(40)33(41)37-26-25-30(38)36-27-28-43-34(2,3)4;1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31(38)41-29-35(5,6)32(40-7)33(39)36-28-27-30(37)34(2,3)4;2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)20(2)3;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)18(2)3;1-4-5-6-7-8-9-10-11-12-13-15(16)14(2)3;/h9-10,12-13,15-16,18-19,21-22,24-25,39H,8,11,14,17,20,23,26-35H2,1-7H3,(H,42,45);9-10,12-13,15-16,18-19,21-22,38H,8,11,14,17,20,23-34H2,1-7H3,(H,41,44);8-9,11-12,14-15,17-18,20-21,23-24,38,45H,7,10,13,16,19,22,25-34H2,1-6H3,(H,41,44);8-9,11-12,14-15,17-18,20-21,37,44H,7,10,13,16,19,22-33H2,1-6H3,(H,40,43);8-9,11-12,14-15,17-18,20-21,23-24,33,41H,7,10,13,16,19,22,25-30H2,1-6H3,(H,37,39)(H,38,42);8-9,11-12,14-15,17-18,20-21,32,40H,7,10,13,16,19,22-29H2,1-6H3,(H,36,38)(H,37,41);9-10,12-13,15-16,18-19,21-22,24-25,32H,8,11,14,17,20,23,26-29H2,1-7H3,(H,36,39);11-12,20H,4-10,13-19H2,1-3H3;8-9,11-12,14-15,20H,4-7,10,13,16-19H2,1-3H3;18H,4-17H2,1-3H3;14H,4-13H2,1-3H3;1H4/b10-9-,13-12-,16-15-,19-18-,22-21-,25-24-;10-9-,13-12-,16-15-,19-18-,22-21-;9-8-,12-11-,15-14-,18-17-,21-20-,24-23-;9-8-,12-11-,15-14-,18-17-,21-20-;9-8-,12-11-,15-14-,18-17-,21-20-,24-23-;9-8-,12-11-,15-14-,18-17-,21-20-;10-9-,13-12-,16-15-,19-18-,22-21-,25-24-;12-11-;9-8-,12-11-,15-14-;;;/t39-;2*38-;37-;33-;2*32-;;;;;/m0000000...../s1
InChIKeyUKRVZTREASNCGH-COPLFCHASA-N
XLogP88.87
TPSA708.24 Ų
H-Bond Donors13
H-Bond Acceptors49
Rotatable Bonds241
Heavy Atoms401
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005778.13
LogP ≤ 588.87
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1049

Analyze [(3R)-4-[[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;[(3R)-4-[[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;[(3R)-4-[(4,4-dimethyl-3-oxopentyl)amino]-3-methoxy-2,2-dimethyl-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[[(9R)-9-hydroxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-hydroxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide;methane;(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide;(8Z,11Z,14Z)-2-methylicosa-8,11,14-trien-3-one;(Z)-2-methylicos-11-en-3-one;2-methyloctadecan-3-one;2-methyltetradecan-3-one with MolForge

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Related Compounds

(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 157450313
(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-methoxy-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide
CID 138712723
4-O-[(2R)-1-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-oxobutan-2-yl] 1-O-methyl (E)-but-2-enedioate
CID 76901565
[4-[[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] icosa-5,8,11,14,17-pentaenoate
CID 123855607
ethane;(5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[3-[[(2R)-2-methoxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 144673516
(5Z,8Z,11Z,14Z,17Z)-N-[2-[4-[[(2R)-2,4-dimethoxy-3,3-dimethylbutanoyl]amino]butyldisulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 144644132
[(3R)-3-iodooxy-2,2-dimethyl-4-[(4-methyl-3-oxopentyl)amino]-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 138712796
[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-[[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-1-oxobutan-2-yl] pyridine-2-carboxylate
CID 90202142
[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobutyl] icosa-5,8,11,14,17-pentaenoate
CID 123168390
[(3R)-4-[[3-[2-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 90131131
(3Z,6Z,9Z,12Z,15Z,18Z)-N-(2-aminoethyl)henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-(2-aminoethyl)icosa-5,8,11,14,17-pentaenamide;2-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxyethyl-trimethylazanium;2-[[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononoxy]carbonylamino]ethanesulfinate;S-[2-[[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononoxy]carbonylamino]ethyl] ethanethioate;[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononyl] N-[2-(4-oxopentyldisulfanyl)ethyl]carbamate;2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyethyl-trimethylazanium
CID 162141695
potassium (3R)-4-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutan-1-olate
CID 144639306

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-[[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;[(3R)-4-[[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;[(3R)-4-[(4,4-dimethyl-3-oxopentyl)amino]-3-methoxy-2,2-dimethyl-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[[(9R)-9-hydroxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-hydroxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide;methane;(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide;(8Z,11Z,14Z)-2-methylicosa-8,11,14-trien-3-one;(Z)-2-methylicos-11-en-3-one;2-methyloctadecan-3-one;2-methyltetradecan-3-one?
The IUPAC name of [(3R)-4-[[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;[(3R)-4-[[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;[(3R)-4-[(4,4-dimethyl-3-oxopentyl)amino]-3-methoxy-2,2-dimethyl-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[[(9R)-9-hydroxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-hydroxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide;methane;(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide;(8Z,11Z,14Z)-2-methylicosa-8,11,14-trien-3-one;(Z)-2-methylicos-11-en-3-one;2-methyloctadecan-3-one;2-methyltetradecan-3-one (CID 161119007) is [(3R)-4-[[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;[(3R)-4-[[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;[(3R)-4-[(4,4-dimethyl-3-oxopentyl)amino]-3-methoxy-2,2-dimethyl-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[[(9R)-9-hydroxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-hydroxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide;methane;(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide;(8Z,11Z,14Z)-2-methylicosa-8,11,14-trien-3-one;(Z)-2-methylicos-11-en-3-one;2-methyloctadecan-3-one;2-methyltetradecan-3-one.
What is the SMILES notation for [(3R)-4-[[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;[(3R)-4-[[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;[(3R)-4-[(4,4-dimethyl-3-oxopentyl)amino]-3-methoxy-2,2-dimethyl-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[[(9R)-9-hydroxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-hydroxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide;methane;(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide;(8Z,11Z,14Z)-2-methylicosa-8,11,14-trien-3-one;(Z)-2-methylicos-11-en-3-one;2-methyloctadecan-3-one;2-methyltetradecan-3-one?
The canonical SMILES for [(3R)-4-[[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;[(3R)-4-[[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;[(3R)-4-[(4,4-dimethyl-3-oxopentyl)amino]-3-methoxy-2,2-dimethyl-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[[(9R)-9-hydroxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-hydroxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide;methane;(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide;(8Z,11Z,14Z)-2-methylicosa-8,11,14-trien-3-one;(Z)-2-methylicos-11-en-3-one;2-methyloctadecan-3-one;2-methyltetradecan-3-one is C.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)NCCSSCCCC(=O)CCCC(=O)[C@H](O)C(C)(C)COC(C)(C)C.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)NCCSSCCCC(=O)CCCC(=O)[C@H](OC)C(C)(C)COC(C)(C)C.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(C)(C)C.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(C)(C)[C@@H](OC)C(=O)NCCC(=O)C(C)(C)C.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCSSCCCC(=O)CCCC(=O)[C@H](O)C(C)(C)COC(C)(C)C.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCSSCCCC(=O)CCCC(=O)[C@H](OC)C(C)(C)COC(C)(C)C.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(C)(C)C.CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)C(C)C.CCCCCCCC/C=C\CCCCCCCC(=O)C(C)C.CCCCCCCCCCCC(=O)C(C)C.CCCCCCCCCCCCCCCC(=O)C(C)C.
What is the InChIKey of [(3R)-4-[[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;[(3R)-4-[[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;[(3R)-4-[(4,4-dimethyl-3-oxopentyl)amino]-3-methoxy-2,2-dimethyl-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[[(9R)-9-hydroxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-hydroxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide;methane;(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide;(8Z,11Z,14Z)-2-methylicosa-8,11,14-trien-3-one;(Z)-2-methylicos-11-en-3-one;2-methyloctadecan-3-one;2-methyltetradecan-3-one?
The InChIKey is UKRVZTREASNCGH-COPLFCHASA-N. The full InChI is InChI=1S/C41H67NO5S2.C40H67NO5S2.C40H65NO5S2.C39H65NO5S2.C36H58N2O5S.C35H58N2O5S.C35H55NO5.C21H40O.C21H36O.C19H38O.C15H30O.CH4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-31-38(45)42-32-34-49-48-33-27-29-36(43)28-26-30-37(44)39(46-7)41(5,6)35-47-40(2,3)4;1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30-37(44)41-31-33-48-47-32-26-28-35(42)27-25-29-36(43)38(45-7)40(5,6)34-46-39(2,3)4;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30-37(44)41-31-33-48-47-32-26-28-35(42)27-25-29-36(43)38(45)40(5,6)34-46-39(2,3)4;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-36(43)40-30-32-47-46-31-25-27-34(41)26-24-28-35(42)37(44)39(5,6)33-45-38(2,3)4;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-32(40)43-30-36(5,6)33(41)34(42)38-27-26-31(39)37-28-29-44-35(2,3)4;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(39)42-29-35(5,6)32(40)33(41)37-26-25-30(38)36-27-28-43-34(2,3)4;1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31(38)41-29-35(5,6)32(40-7)33(39)36-28-27-30(37)34(2,3)4;2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)20(2)3;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)18(2)3;1-4-5-6-7-8-9-10-11-12-13-15(16)14(2)3;/h9-10,12-13,15-16,18-19,21-22,24-25,39H,8,11,14,17,20,23,26-35H2,1-7H3,(H,42,45);9-10,12-13,15-16,18-19,21-22,38H,8,11,14,17,20,23-34H2,1-7H3,(H,41,44);8-9,11-12,14-15,17-18,20-21,23-24,38,45H,7,10,13,16,19,22,25-34H2,1-6H3,(H,41,44);8-9,11-12,14-15,17-18,20-21,37,44H,7,10,13,16,19,22-33H2,1-6H3,(H,40,43);8-9,11-12,14-15,17-18,20-21,23-24,33,41H,7,10,13,16,19,22,25-30H2,1-6H3,(H,37,39)(H,38,42);8-9,11-12,14-15,17-18,20-21,32,40H,7,10,13,16,19,22-29H2,1-6H3,(H,36,38)(H,37,41);9-10,12-13,15-16,18-19,21-22,24-25,32H,8,11,14,17,20,23,26-29H2,1-7H3,(H,36,39);11-12,20H,4-10,13-19H2,1-3H3;8-9,11-12,14-15,20H,4-7,10,13,16-19H2,1-3H3;18H,4-17H2,1-3H3;14H,4-13H2,1-3H3;1H4/b10-9-,13-12-,16-15-,19-18-,22-21-,25-24-;10-9-,13-12-,16-15-,19-18-,22-21-;9-8-,12-11-,15-14-,18-17-,21-20-,24-23-;9-8-,12-11-,15-14-,18-17-,21-20-;9-8-,12-11-,15-14-,18-17-,21-20-,24-23-;9-8-,12-11-,15-14-,18-17-,21-20-;10-9-,13-12-,16-15-,19-18-,22-21-,25-24-;12-11-;9-8-,12-11-,15-14-;;;/t39-;2*38-;37-;33-;2*32-;;;;;/m0000000...../s1.
What are the key properties of [(3R)-4-[[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;[(3R)-4-[[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;[(3R)-4-[(4,4-dimethyl-3-oxopentyl)amino]-3-methoxy-2,2-dimethyl-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[[(9R)-9-hydroxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-hydroxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide;methane;(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide;(8Z,11Z,14Z)-2-methylicosa-8,11,14-trien-3-one;(Z)-2-methylicos-11-en-3-one;2-methyloctadecan-3-one;2-methyltetradecan-3-one?
[(3R)-4-[[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;[(3R)-4-[[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;[(3R)-4-[(4,4-dimethyl-3-oxopentyl)amino]-3-methoxy-2,2-dimethyl-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[[(9R)-9-hydroxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-hydroxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide;methane;(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide;(8Z,11Z,14Z)-2-methylicosa-8,11,14-trien-3-one;(Z)-2-methylicos-11-en-3-one;2-methyloctadecan-3-one;2-methyltetradecan-3-one has a molecular weight of 5778.13 g/mol, XLogP of 88.87, 241 rotatable bonds, 13 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-[[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;[(3R)-4-[[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;[(3R)-4-[(4,4-dimethyl-3-oxopentyl)amino]-3-methoxy-2,2-dimethyl-4-oxobutyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[[(9R)-9-hydroxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-hydroxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide;methane;(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(9R)-9-methoxy-10,10-dimethyl-11-[(2-methylpropan-2-yl)oxy]-4,8-dioxoundecyl]disulfanyl]ethyl]icosa-5,8,11,14,17-pentaenamide;(8Z,11Z,14Z)-2-methylicosa-8,11,14-trien-3-one;(Z)-2-methylicos-11-en-3-one;2-methyloctadecan-3-one;2-methyltetradecan-3-one is sourced from PubChem (CID 161119007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).