4-[4-[(1E,5E,9E,11E,13E,15E,17E)-18-[4-[4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,5,9,11,13,15,17-heptaenyl]-3,5,5-trimethyl-2-oxocyclohexyl]oxy-4-oxobutanoic acid

About 4-[4-[(1E,5E,9E,11E,13E,15E,17E)-18-[4-[4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,5,9,11,13,15,17-heptaenyl]-3,5,5-trimethyl-2-oxocyclohexyl]oxy-4-oxobutanoic acid

4-[4-[(1E,5E,9E,11E,13E,15E,17E)-18-[4-[4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,5,9,11,13,15,17-heptaenyl]-3,5,5-trimethyl-2-oxocyclohexyl]oxy-4-oxobutanoic acid (PubChem CID 142856563) has the molecular formula C62H76O12 and a molecular weight of 1013.28 g/mol. Its IUPAC name is 4-[4-[(1E,5E,9E,11E,13E,15E,17E)-18-[4-[4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,5,9,11,13,15,17-heptaenyl]-3,5,5-trimethyl-2-oxocyclohexyl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name	4-[4-[(1E,5E,9E,11E,13E,15E,17E)-18-[4-[4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,5,9,11,13,15,17-heptaenyl]-3,5,5-trimethyl-2-oxocyclohexyl]oxy-4-oxobutanoic acid
PubChem CID	142856563
Molecular Formula	C62H76O12
Molecular Weight	1013.28 g/mol
Exact Mass	1012.53
IUPAC Name	4-[4-[(1E,5E,9E,11E,13E,15E,17E)-18-[4-[4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,5,9,11,13,15,17-heptaenyl]-3,5,5-trimethyl-2-oxocyclohexyl]oxy-4-oxobutanoic acid
SMILES	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/CC(C)/C=C/CC(C)/C=C/C2C(C)C(=O)C(OC(=O)CCC(=O)O)CC2(C)C)C(C)(C)CC(OC(=O)CCC(=O)Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)C1=O
InChI	InChI=1S/C62H76O12/c1-40(17-13-19-42(3)21-29-51-44(5)59(70)53(38-61(51,7)8)73-57(68)32-31-55(65)66)15-11-12-16-41(2)18-14-20-43(4)22-30-52-45(6)60(71)54(39-62(52,9)10)74-58(69)34-33-56(67)72-50-27-25-46(26-28-50)23-24-47-35-48(63)37-49(64)36-47/h11-14,16-18,20-30,35-37,40,42,44,51,53-54,63-64H,15,19,31-34,38-39H2,1-10H3,(H,65,66)/b12-11+,17-13+,18-14+,24-23+,29-21+,30-22+,41-16+,43-20+
InChIKey	IHYZSDASVAINEX-LYCVYDGYSA-N
XLogP	12.94
TPSA	190.80 Å²
H-Bond Donors	3
H-Bond Acceptors	11
Rotatable Bonds	23
Heavy Atoms	74
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.28
LogP ≤ 5	12.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1E,5E,9E,11E,13E,15E,17E)-18-[4-[4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,5,9,11,13,15,17-heptaenyl]-3,5,5-trimethyl-2-oxocyclohexyl]oxy-4-oxobutanoic acid?

The IUPAC name of 4-[4-[(1E,5E,9E,11E,13E,15E,17E)-18-[4-[4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,5,9,11,13,15,17-heptaenyl]-3,5,5-trimethyl-2-oxocyclohexyl]oxy-4-oxobutanoic acid (CID 142856563) is 4-[4-[(1E,5E,9E,11E,13E,15E,17E)-18-[4-[4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,5,9,11,13,15,17-heptaenyl]-3,5,5-trimethyl-2-oxocyclohexyl]oxy-4-oxobutanoic acid.

What is the SMILES notation for 4-[4-[(1E,5E,9E,11E,13E,15E,17E)-18-[4-[4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,5,9,11,13,15,17-heptaenyl]-3,5,5-trimethyl-2-oxocyclohexyl]oxy-4-oxobutanoic acid?

The canonical SMILES for 4-[4-[(1E,5E,9E,11E,13E,15E,17E)-18-[4-[4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,5,9,11,13,15,17-heptaenyl]-3,5,5-trimethyl-2-oxocyclohexyl]oxy-4-oxobutanoic acid is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/CC(C)/C=C/CC(C)/C=C/C2C(C)C(=O)C(OC(=O)CCC(=O)O)CC2(C)C)C(C)(C)CC(OC(=O)CCC(=O)Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)C1=O.

What is the InChIKey of 4-[4-[(1E,5E,9E,11E,13E,15E,17E)-18-[4-[4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,5,9,11,13,15,17-heptaenyl]-3,5,5-trimethyl-2-oxocyclohexyl]oxy-4-oxobutanoic acid?

The InChIKey is IHYZSDASVAINEX-LYCVYDGYSA-N. The full InChI is InChI=1S/C62H76O12/c1-40(17-13-19-42(3)21-29-51-44(5)59(70)53(38-61(51,7)8)73-57(68)32-31-55(65)66)15-11-12-16-41(2)18-14-20-43(4)22-30-52-45(6)60(71)54(39-62(52,9)10)74-58(69)34-33-56(67)72-50-27-25-46(26-28-50)23-24-47-35-48(63)37-49(64)36-47/h11-14,16-18,20-30,35-37,40,42,44,51,53-54,63-64H,15,19,31-34,38-39H2,1-10H3,(H,65,66)/b12-11+,17-13+,18-14+,24-23+,29-21+,30-22+,41-16+,43-20+.

What are the key properties of 4-[4-[(1E,5E,9E,11E,13E,15E,17E)-18-[4-[4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,5,9,11,13,15,17-heptaenyl]-3,5,5-trimethyl-2-oxocyclohexyl]oxy-4-oxobutanoic acid?

Where does this data come from?

All data for 4-[4-[(1E,5E,9E,11E,13E,15E,17E)-18-[4-[4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,5,9,11,13,15,17-heptaenyl]-3,5,5-trimethyl-2-oxocyclohexyl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 142856563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).