4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylocta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11Z)-3,7-dimethyltrideca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] dimethyl phosphate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30E)-2,6,10,14,19,23,27,31-octamethyl-32-(4-oxopentanoyloxy)dotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaenoxy]-4-oxobutanoic acid

C200H271O29P3 — CID 157116431

IUPAC4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylocta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11Z)-3,7-dimethyltrideca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] dimethyl phosphate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30E)-2,6,10,14,19,23,27,31-octamethyl-32-(4-oxopentanoyloxy)dotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaenoxy]-4-oxobutanoic acid
SMILESC/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/CC/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.CC/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.COP(C)(=O)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(C)(=O)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/C49H66O7.C44H66O7P2.C42H61O4P.C36H40O7.C29H38O4/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)50-52(14,45)47-11)19-15-16-20-34(2)22-18-24-36(4)26-28-42-38(6)30-40(32-44(42,9)10)51-53(46,48-12)49-13;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)46-47(12,44)45-11;1-6-7-8-9-24(2)10-17-31-25(3)35(41)32(23-36(31,4)5)43-34(40)19-18-33(39)42-30-15-13-26(14-16-30)11-12-27-20-28(37)22-29(38)21-27;1-8-9-10-11-13-21(2)14-12-15-22(3)16-18-25-24(5)28(32)26(20-29(25,6)7)33-27(31)19-17-23(4)30/h10-15,18-27,30-31H,16-17,28-29,32-37H2,1-9H3,(H,51,52);15-29,39-41H,30-32H2,1-14H3;13-26,28,37-38,40,43H,27,29-30H2,1-12H3;7-17,20-22,32,37-38H,6,18-19,23H2,1-5H3;8-16,18,26H,17,19-20H2,1-7H3/b11-10+,20-12+,21-13+,24-14+,25-15+,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+;8-7+,12-11+,17-10+,24-9+;9-8-,11-10+,14-12+,18-16+,21-13+,22-15+
InChIKeyAHLQEEAVDGXWFC-GQHAVRNWSA-N
MW3232.26 g/mol
LogP51.81
Rot. Bonds77

About 4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylocta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11Z)-3,7-dimethyltrideca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] dimethyl phosphate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30E)-2,6,10,14,19,23,27,31-octamethyl-32-(4-oxopentanoyloxy)dotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaenoxy]-4-oxobutanoic acid

4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylocta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11Z)-3,7-dimethyltrideca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] dimethyl phosphate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30E)-2,6,10,14,19,23,27,31-octamethyl-32-(4-oxopentanoyloxy)dotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaenoxy]-4-oxobutanoic acid (PubChem CID 157116431) has the molecular formula C200H271O29P3 and a molecular weight of 3232.26 g/mol. Its IUPAC name is 4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylocta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11Z)-3,7-dimethyltrideca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] dimethyl phosphate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30E)-2,6,10,14,19,23,27,31-octamethyl-32-(4-oxopentanoyloxy)dotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaenoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylocta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11Z)-3,7-dimethyltrideca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] dimethyl phosphate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30E)-2,6,10,14,19,23,27,31-octamethyl-32-(4-oxopentanoyloxy)dotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaenoxy]-4-oxobutanoic acid
PubChem CID157116431
Molecular FormulaC200H271O29P3
Molecular Weight3232.26 g/mol
Exact Mass3229.89
IUPAC Name4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylocta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11Z)-3,7-dimethyltrideca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] dimethyl phosphate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30E)-2,6,10,14,19,23,27,31-octamethyl-32-(4-oxopentanoyloxy)dotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaenoxy]-4-oxobutanoic acid
SMILESC/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/CC/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.CC/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.COP(C)(=O)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(C)(=O)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/C49H66O7.C44H66O7P2.C42H61O4P.C36H40O7.C29H38O4/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)50-52(14,45)47-11)19-15-16-20-34(2)22-18-24-36(4)26-28-42-38(6)30-40(32-44(42,9)10)51-53(46,48-12)49-13;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)46-47(12,44)45-11;1-6-7-8-9-24(2)10-17-31-25(3)35(41)32(23-36(31,4)5)43-34(40)19-18-33(39)42-30-15-13-26(14-16-30)11-12-27-20-28(37)22-29(38)21-27;1-8-9-10-11-13-21(2)14-12-15-22(3)16-18-25-24(5)28(32)26(20-29(25,6)7)33-27(31)19-17-23(4)30/h10-15,18-27,30-31H,16-17,28-29,32-37H2,1-9H3,(H,51,52);15-29,39-41H,30-32H2,1-14H3;13-26,28,37-38,40,43H,27,29-30H2,1-12H3;7-17,20-22,32,37-38H,6,18-19,23H2,1-5H3;8-16,18,26H,17,19-20H2,1-7H3/b11-10+,20-12+,21-13+,24-14+,25-15+,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+;8-7+,12-11+,17-10+,24-9+;9-8-,11-10+,14-12+,18-16+,21-13+,22-15+
InChIKeyAHLQEEAVDGXWFC-GQHAVRNWSA-N
XLogP51.81
TPSA413.59 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds77
Heavy Atoms232
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003232.26
LogP ≤ 551.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

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-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylocta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11Z)-3,7-dimethyltrideca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] dimethyl phosphate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30E)-2,6,10,14,19,23,27,31-octamethyl-32-(4-oxopentanoyloxy)dotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaenoxy]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylocta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11Z)-3,7-dimethyltrideca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] dimethyl phosphate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30E)-2,6,10,14,19,23,27,31-octamethyl-32-(4-oxopentanoyloxy)dotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaenoxy]-4-oxobutanoic acid?
The IUPAC name of 4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylocta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11Z)-3,7-dimethyltrideca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] dimethyl phosphate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30E)-2,6,10,14,19,23,27,31-octamethyl-32-(4-oxopentanoyloxy)dotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaenoxy]-4-oxobutanoic acid (CID 157116431) is 4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylocta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11Z)-3,7-dimethyltrideca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] dimethyl phosphate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30E)-2,6,10,14,19,23,27,31-octamethyl-32-(4-oxopentanoyloxy)dotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaenoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylocta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11Z)-3,7-dimethyltrideca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] dimethyl phosphate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30E)-2,6,10,14,19,23,27,31-octamethyl-32-(4-oxopentanoyloxy)dotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaenoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylocta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11Z)-3,7-dimethyltrideca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] dimethyl phosphate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30E)-2,6,10,14,19,23,27,31-octamethyl-32-(4-oxopentanoyloxy)dotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaenoxy]-4-oxobutanoic acid is 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/CC/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.CC/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.COP(C)(=O)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(C)(=O)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-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylocta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11Z)-3,7-dimethyltrideca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] dimethyl phosphate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30E)-2,6,10,14,19,23,27,31-octamethyl-32-(4-oxopentanoyloxy)dotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaenoxy]-4-oxobutanoic acid?
The InChIKey is AHLQEEAVDGXWFC-GQHAVRNWSA-N. The full InChI is InChI=1S/C49H66O7.C44H66O7P2.C42H61O4P.C36H40O7.C29H38O4/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)50-52(14,45)47-11)19-15-16-20-34(2)22-18-24-36(4)26-28-42-38(6)30-40(32-44(42,9)10)51-53(46,48-12)49-13;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)46-47(12,44)45-11;1-6-7-8-9-24(2)10-17-31-25(3)35(41)32(23-36(31,4)5)43-34(40)19-18-33(39)42-30-15-13-26(14-16-30)11-12-27-20-28(37)22-29(38)21-27;1-8-9-10-11-13-21(2)14-12-15-22(3)16-18-25-24(5)28(32)26(20-29(25,6)7)33-27(31)19-17-23(4)30/h10-15,18-27,30-31H,16-17,28-29,32-37H2,1-9H3,(H,51,52);15-29,39-41H,30-32H2,1-14H3;13-26,28,37-38,40,43H,27,29-30H2,1-12H3;7-17,20-22,32,37-38H,6,18-19,23H2,1-5H3;8-16,18,26H,17,19-20H2,1-7H3/b11-10+,20-12+,21-13+,24-14+,25-15+,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+;8-7+,12-11+,17-10+,24-9+;9-8-,11-10+,14-12+,18-16+,21-13+,22-15+.
What are the key properties of 4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylocta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11Z)-3,7-dimethyltrideca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] dimethyl phosphate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30E)-2,6,10,14,19,23,27,31-octamethyl-32-(4-oxopentanoyloxy)dotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaenoxy]-4-oxobutanoic acid?
4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylocta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11Z)-3,7-dimethyltrideca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] dimethyl phosphate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30E)-2,6,10,14,19,23,27,31-octamethyl-32-(4-oxopentanoyloxy)dotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaenoxy]-4-oxobutanoic acid has a molecular weight of 3232.26 g/mol, XLogP of 51.81, 77 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 1-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylocta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate;[4-[(1E,3E,5E,7E,9E,11Z)-3,7-dimethyltrideca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[methoxy(methyl)phosphoryl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] dimethyl phosphate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30E)-2,6,10,14,19,23,27,31-octamethyl-32-(4-oxopentanoyloxy)dotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaenoxy]-4-oxobutanoic acid is sourced from PubChem (CID 157116431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).