1-O-[4-[(1E,3E,5E,7E,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-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5-dimethyl-2-oxocyclohex-3-en-1-yl] 4-O-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]phenyl] butanedioate

C75H78O13 — CID 143126919

IUPAC1-O-[4-[(1E,3E,5E,7E,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-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5-dimethyl-2-oxocyclohex-3-en-1-yl] 4-O-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]phenyl] butanedioate
SMILESCC1=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)C(=O)C(OC(=O)CCC(=O)Oc3ccc(/C=C/c4cc(O)cc(O)c4)cc3)CC2(C)C)C(C)CC(OC(=O)CCC(=O)Oc2ccc(/C=C/c3cccc(O)c3)cc2)C1=O
InChIInChI=1S/C75H78O13/c1-49(17-12-19-51(3)23-37-65-53(5)43-67(73(83)54(65)6)87-71(81)41-39-69(79)85-63-33-29-56(30-34-63)25-27-58-21-14-22-60(76)44-58)15-10-11-16-50(2)18-13-20-52(4)24-38-66-55(7)74(84)68(48-75(66,8)9)88-72(82)42-40-70(80)86-64-35-31-57(32-36-64)26-28-59-45-61(77)47-62(78)46-59/h10-38,44-47,53,67-68,76-78H,39-43,48H2,1-9H3/b11-10+,17-12+,18-13+,27-25+,28-26+,37-23+,38-24+,49-15+,50-16+,51-19+,52-20+
InChIKeyJNDXXXKVHWIWRG-MJFCYQOPSA-N
MW1187.44 g/mol
LogP15.85
Rot. Bonds24

About 1-O-[4-[(1E,3E,5E,7E,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-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5-dimethyl-2-oxocyclohex-3-en-1-yl] 4-O-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]phenyl] butanedioate

1-O-[4-[(1E,3E,5E,7E,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-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5-dimethyl-2-oxocyclohex-3-en-1-yl] 4-O-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]phenyl] butanedioate (PubChem CID 143126919) has the molecular formula C75H78O13 and a molecular weight of 1187.44 g/mol. Its IUPAC name is 1-O-[4-[(1E,3E,5E,7E,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-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5-dimethyl-2-oxocyclohex-3-en-1-yl] 4-O-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]phenyl] butanedioate.

Molecular Properties

Compound Name1-O-[4-[(1E,3E,5E,7E,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-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5-dimethyl-2-oxocyclohex-3-en-1-yl] 4-O-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]phenyl] butanedioate
PubChem CID143126919
Molecular FormulaC75H78O13
Molecular Weight1187.44 g/mol
Exact Mass1186.54
IUPAC Name1-O-[4-[(1E,3E,5E,7E,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-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5-dimethyl-2-oxocyclohex-3-en-1-yl] 4-O-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]phenyl] butanedioate
SMILESCC1=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)C(=O)C(OC(=O)CCC(=O)Oc3ccc(/C=C/c4cc(O)cc(O)c4)cc3)CC2(C)C)C(C)CC(OC(=O)CCC(=O)Oc2ccc(/C=C/c3cccc(O)c3)cc2)C1=O
InChIInChI=1S/C75H78O13/c1-49(17-12-19-51(3)23-37-65-53(5)43-67(73(83)54(65)6)87-71(81)41-39-69(79)85-63-33-29-56(30-34-63)25-27-58-21-14-22-60(76)44-58)15-10-11-16-50(2)18-13-20-52(4)24-38-66-55(7)74(84)68(48-75(66,8)9)88-72(82)42-40-70(80)86-64-35-31-57(32-36-64)26-28-59-45-61(77)47-62(78)46-59/h10-38,44-47,53,67-68,76-78H,39-43,48H2,1-9H3/b11-10+,17-12+,18-13+,27-25+,28-26+,37-23+,38-24+,49-15+,50-16+,51-19+,52-20+
InChIKeyJNDXXXKVHWIWRG-MJFCYQOPSA-N
XLogP15.85
TPSA200.03 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001187.44
LogP ≤ 515.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-O-[4-[(1E,3E,5E,7E,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-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5-dimethyl-2-oxocyclohex-3-en-1-yl] 4-O-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]phenyl] butanedioate 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 1-O-[4-[(1E,3E,5E,7E,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-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5-dimethyl-2-oxocyclohex-3-en-1-yl] 4-O-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]phenyl] butanedioate?
The IUPAC name of 1-O-[4-[(1E,3E,5E,7E,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-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5-dimethyl-2-oxocyclohex-3-en-1-yl] 4-O-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]phenyl] butanedioate (CID 143126919) is 1-O-[4-[(1E,3E,5E,7E,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-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5-dimethyl-2-oxocyclohex-3-en-1-yl] 4-O-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]phenyl] butanedioate.
What is the SMILES notation for 1-O-[4-[(1E,3E,5E,7E,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-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5-dimethyl-2-oxocyclohex-3-en-1-yl] 4-O-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]phenyl] butanedioate?
The canonical SMILES for 1-O-[4-[(1E,3E,5E,7E,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-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5-dimethyl-2-oxocyclohex-3-en-1-yl] 4-O-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]phenyl] butanedioate is CC1=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)C(=O)C(OC(=O)CCC(=O)Oc3ccc(/C=C/c4cc(O)cc(O)c4)cc3)CC2(C)C)C(C)CC(OC(=O)CCC(=O)Oc2ccc(/C=C/c3cccc(O)c3)cc2)C1=O.
What is the InChIKey of 1-O-[4-[(1E,3E,5E,7E,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-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5-dimethyl-2-oxocyclohex-3-en-1-yl] 4-O-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]phenyl] butanedioate?
The InChIKey is JNDXXXKVHWIWRG-MJFCYQOPSA-N. The full InChI is InChI=1S/C75H78O13/c1-49(17-12-19-51(3)23-37-65-53(5)43-67(73(83)54(65)6)87-71(81)41-39-69(79)85-63-33-29-56(30-34-63)25-27-58-21-14-22-60(76)44-58)15-10-11-16-50(2)18-13-20-52(4)24-38-66-55(7)74(84)68(48-75(66,8)9)88-72(82)42-40-70(80)86-64-35-31-57(32-36-64)26-28-59-45-61(77)47-62(78)46-59/h10-38,44-47,53,67-68,76-78H,39-43,48H2,1-9H3/b11-10+,17-12+,18-13+,27-25+,28-26+,37-23+,38-24+,49-15+,50-16+,51-19+,52-20+.
What are the key properties of 1-O-[4-[(1E,3E,5E,7E,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-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5-dimethyl-2-oxocyclohex-3-en-1-yl] 4-O-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]phenyl] butanedioate?
1-O-[4-[(1E,3E,5E,7E,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-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5-dimethyl-2-oxocyclohex-3-en-1-yl] 4-O-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]phenyl] butanedioate has a molecular weight of 1187.44 g/mol, XLogP of 15.85, 24 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-[(1E,3E,5E,7E,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-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5-dimethyl-2-oxocyclohex-3-en-1-yl] 4-O-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]phenyl] butanedioate is sourced from PubChem (CID 143126919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).