4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[4-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;[4-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E)-2,6,10,14,19,23,27,31-octamethyl-32-(4-oxopentanoyloxy)dotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecaenoxy]-4-oxobutanoic acid

C200H269O31P3 — CID 158213952

IUPAC4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[4-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;[4-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E)-2,6,10,14,19,23,27,31-octamethyl-32-(4-oxopentanoyloxy)dotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecaenoxy]-4-oxobutanoic acid
SMILESC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(OC(=O)CCC(=O)Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)CC1(C)C.C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(OC(=O)CCC(C)=O)CC1(C)C.CC(=O)CCC(=O)OC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CC/C=C(\C)COC(=O)CCC(=O)O.COP(=O)(OC)OC1C=C(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC(O)CC2(C)C)C(C)(C)C1.COP(=O)(OC)OC1C=C(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC(OP(=O)(OC)OC)CC2(C)C)C(C)(C)C1
InChIInChI=1S/C49H64O7.C44H66O8P2.C42H61O5P.C38H42O7.C27H36O4/c1-38(20-12-22-40(3)24-14-26-42(5)28-16-30-44(7)36-55-48(53)34-32-46(9)50)18-10-11-19-39(2)21-13-23-41(4)25-15-27-43(6)29-17-31-45(8)37-56-49(54)35-33-47(51)52;1-33(21-17-23-35(3)25-27-41-37(5)29-39(31-43(41,7)8)51-53(45,47-11)48-12)19-15-16-20-34(2)22-18-24-36(4)26-28-42-38(6)30-40(32-44(42,9)10)52-54(46,49-13)50-14;1-31(19-15-21-33(3)23-25-39-35(5)27-37(43)29-41(39,7)8)17-13-14-18-32(2)20-16-22-34(4)24-26-40-36(6)28-38(30-42(40,9)10)47-48(44,45-11)46-12;1-7-25(2)9-8-10-26(3)11-18-33-27(4)37(43)34(24-38(33,5)6)45-36(42)20-19-35(41)44-32-16-14-28(15-17-32)12-13-29-21-30(39)23-31(40)22-29;1-8-9-11-19(2)12-10-13-20(3)14-16-23-22(5)26(30)24(18-27(23,6)7)31-25(29)17-15-21(4)28/h10-16,18-28,30-31H,17,29,32-37H2,1-9H3,(H,51,52);15-29,39-41H,30-32H2,1-14H3;13-26,28,37-38,40,43H,27,29-30H2,1-12H3;7-18,21-23,34,39-40H,19-20,24H2,1-6H3;8-14,16,24H,15,17-18H2,1-7H3/b11-10+,20-12+,21-13+,24-14+,25-15+,28-16+,38-18+,39-19+,40-22+,41-23+,42-26+,43-27+,44-30+,45-31+;16-15+,21-17+,22-18+,27-25+,28-26+,33-19+,34-20+,35-23+,36-24+;14-13+,19-15+,20-16+,25-23+,26-24+,31-17+,32-18+,33-21+,34-22+;9-8+,13-12+,18-11+,25-7+,26-10+;9-8+,12-10+,16-14+,19-11+,20-13+
InChIKeyGCKJLOGTHUPVPM-YTGBURFRSA-N
MW3262.24 g/mol
LogP51.45
Rot. Bonds77

About 4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[4-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;[4-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E)-2,6,10,14,19,23,27,31-octamethyl-32-(4-oxopentanoyloxy)dotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecaenoxy]-4-oxobutanoic acid

4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[4-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;[4-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E)-2,6,10,14,19,23,27,31-octamethyl-32-(4-oxopentanoyloxy)dotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecaenoxy]-4-oxobutanoic acid (PubChem CID 158213952) has the molecular formula C200H269O31P3 and a molecular weight of 3262.24 g/mol. Its IUPAC name is 4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[4-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;[4-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E)-2,6,10,14,19,23,27,31-octamethyl-32-(4-oxopentanoyloxy)dotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecaenoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[4-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;[4-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E)-2,6,10,14,19,23,27,31-octamethyl-32-(4-oxopentanoyloxy)dotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecaenoxy]-4-oxobutanoic acid
PubChem CID158213952
Molecular FormulaC200H269O31P3
Molecular Weight3262.24 g/mol
Exact Mass3259.87
IUPAC Name4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[4-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;[4-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E)-2,6,10,14,19,23,27,31-octamethyl-32-(4-oxopentanoyloxy)dotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecaenoxy]-4-oxobutanoic acid
SMILESC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(OC(=O)CCC(=O)Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)CC1(C)C.C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(OC(=O)CCC(C)=O)CC1(C)C.CC(=O)CCC(=O)OC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CC/C=C(\C)COC(=O)CCC(=O)O.COP(=O)(OC)OC1C=C(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC(O)CC2(C)C)C(C)(C)C1.COP(=O)(OC)OC1C=C(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC(OP(=O)(OC)OC)CC2(C)C)C(C)(C)C1
InChIInChI=1S/C49H64O7.C44H66O8P2.C42H61O5P.C38H42O7.C27H36O4/c1-38(20-12-22-40(3)24-14-26-42(5)28-16-30-44(7)36-55-48(53)34-32-46(9)50)18-10-11-19-39(2)21-13-23-41(4)25-15-27-43(6)29-17-31-45(8)37-56-49(54)35-33-47(51)52;1-33(21-17-23-35(3)25-27-41-37(5)29-39(31-43(41,7)8)51-53(45,47-11)48-12)19-15-16-20-34(2)22-18-24-36(4)26-28-42-38(6)30-40(32-44(42,9)10)52-54(46,49-13)50-14;1-31(19-15-21-33(3)23-25-39-35(5)27-37(43)29-41(39,7)8)17-13-14-18-32(2)20-16-22-34(4)24-26-40-36(6)28-38(30-42(40,9)10)47-48(44,45-11)46-12;1-7-25(2)9-8-10-26(3)11-18-33-27(4)37(43)34(24-38(33,5)6)45-36(42)20-19-35(41)44-32-16-14-28(15-17-32)12-13-29-21-30(39)23-31(40)22-29;1-8-9-11-19(2)12-10-13-20(3)14-16-23-22(5)26(30)24(18-27(23,6)7)31-25(29)17-15-21(4)28/h10-16,18-28,30-31H,17,29,32-37H2,1-9H3,(H,51,52);15-29,39-41H,30-32H2,1-14H3;13-26,28,37-38,40,43H,27,29-30H2,1-12H3;7-18,21-23,34,39-40H,19-20,24H2,1-6H3;8-14,16,24H,15,17-18H2,1-7H3/b11-10+,20-12+,21-13+,24-14+,25-15+,28-16+,38-18+,39-19+,40-22+,41-23+,42-26+,43-27+,44-30+,45-31+;16-15+,21-17+,22-18+,27-25+,28-26+,33-19+,34-20+,35-23+,36-24+;14-13+,19-15+,20-16+,25-23+,26-24+,31-17+,32-18+,33-21+,34-22+;9-8+,13-12+,18-11+,25-7+,26-10+;9-8+,12-10+,16-14+,19-11+,20-13+
InChIKeyGCKJLOGTHUPVPM-YTGBURFRSA-N
XLogP51.45
TPSA432.05 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds77
Heavy Atoms234
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003262.24
LogP ≤ 551.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[4-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;[4-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E)-2,6,10,14,19,23,27,31-octamethyl-32-(4-oxopentanoyloxy)dotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecaenoxy]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[4-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;[4-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E)-2,6,10,14,19,23,27,31-octamethyl-32-(4-oxopentanoyloxy)dotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecaenoxy]-4-oxobutanoic acid?
The IUPAC name of 4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[4-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;[4-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E)-2,6,10,14,19,23,27,31-octamethyl-32-(4-oxopentanoyloxy)dotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecaenoxy]-4-oxobutanoic acid (CID 158213952) is 4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[4-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;[4-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E)-2,6,10,14,19,23,27,31-octamethyl-32-(4-oxopentanoyloxy)dotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecaenoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[4-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;[4-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E)-2,6,10,14,19,23,27,31-octamethyl-32-(4-oxopentanoyloxy)dotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecaenoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[4-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;[4-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E)-2,6,10,14,19,23,27,31-octamethyl-32-(4-oxopentanoyloxy)dotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecaenoxy]-4-oxobutanoic acid is C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(OC(=O)CCC(=O)Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)CC1(C)C.C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(OC(=O)CCC(C)=O)CC1(C)C.CC(=O)CCC(=O)OC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CC/C=C(\C)COC(=O)CCC(=O)O.COP(=O)(OC)OC1C=C(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC(O)CC2(C)C)C(C)(C)C1.COP(=O)(OC)OC1C=C(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC(OP(=O)(OC)OC)CC2(C)C)C(C)(C)C1.
What is the InChIKey of 4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[4-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;[4-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E)-2,6,10,14,19,23,27,31-octamethyl-32-(4-oxopentanoyloxy)dotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecaenoxy]-4-oxobutanoic acid?
The InChIKey is GCKJLOGTHUPVPM-YTGBURFRSA-N. The full InChI is InChI=1S/C49H64O7.C44H66O8P2.C42H61O5P.C38H42O7.C27H36O4/c1-38(20-12-22-40(3)24-14-26-42(5)28-16-30-44(7)36-55-48(53)34-32-46(9)50)18-10-11-19-39(2)21-13-23-41(4)25-15-27-43(6)29-17-31-45(8)37-56-49(54)35-33-47(51)52;1-33(21-17-23-35(3)25-27-41-37(5)29-39(31-43(41,7)8)51-53(45,47-11)48-12)19-15-16-20-34(2)22-18-24-36(4)26-28-42-38(6)30-40(32-44(42,9)10)52-54(46,49-13)50-14;1-31(19-15-21-33(3)23-25-39-35(5)27-37(43)29-41(39,7)8)17-13-14-18-32(2)20-16-22-34(4)24-26-40-36(6)28-38(30-42(40,9)10)47-48(44,45-11)46-12;1-7-25(2)9-8-10-26(3)11-18-33-27(4)37(43)34(24-38(33,5)6)45-36(42)20-19-35(41)44-32-16-14-28(15-17-32)12-13-29-21-30(39)23-31(40)22-29;1-8-9-11-19(2)12-10-13-20(3)14-16-23-22(5)26(30)24(18-27(23,6)7)31-25(29)17-15-21(4)28/h10-16,18-28,30-31H,17,29,32-37H2,1-9H3,(H,51,52);15-29,39-41H,30-32H2,1-14H3;13-26,28,37-38,40,43H,27,29-30H2,1-12H3;7-18,21-23,34,39-40H,19-20,24H2,1-6H3;8-14,16,24H,15,17-18H2,1-7H3/b11-10+,20-12+,21-13+,24-14+,25-15+,28-16+,38-18+,39-19+,40-22+,41-23+,42-26+,43-27+,44-30+,45-31+;16-15+,21-17+,22-18+,27-25+,28-26+,33-19+,34-20+,35-23+,36-24+;14-13+,19-15+,20-16+,25-23+,26-24+,31-17+,32-18+,33-21+,34-22+;9-8+,13-12+,18-11+,25-7+,26-10+;9-8+,12-10+,16-14+,19-11+,20-13+.
What are the key properties of 4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[4-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;[4-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E)-2,6,10,14,19,23,27,31-octamethyl-32-(4-oxopentanoyloxy)dotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecaenoxy]-4-oxobutanoic acid?
4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[4-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;[4-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E)-2,6,10,14,19,23,27,31-octamethyl-32-(4-oxopentanoyloxy)dotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecaenoxy]-4-oxobutanoic acid has a molecular weight of 3262.24 g/mol, XLogP of 51.45, 77 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[4-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;[4-[(1E,3E,5E,7E,9E)-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E)-2,6,10,14,19,23,27,31-octamethyl-32-(4-oxopentanoyloxy)dotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,28,30-tetradecaenoxy]-4-oxobutanoic acid is sourced from PubChem (CID 158213952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).