[4-[(1E,6E)-7-(4-hydroxy-3-methylphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methylphenyl] 11-[12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-18,24-dihydro-17H-porphyrin-2-ylidene]-11-hydroxy-5-oxoundecanoate

C67H74N4O11 — CID 157464351

IUPAC[4-[(1E,6E)-7-(4-hydroxy-3-methylphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methylphenyl] 11-[12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-18,24-dihydro-17H-porphyrin-2-ylidene]-11-hydroxy-5-oxoundecanoate
SMILESC=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C(=C(O)CCCCCC(=O)CCCC(=O)Oc4ccc(/C=C/C(=O)CC(=O)/C=C/c5ccc(O)c(C)c5)cc4C)C(=N3)/C(CC(=O)OC)=C3\N/C(=C\2)C(C)C3CCC(=O)OC)C(CC)=C1C
InChIInChI=1S/C67H74N4O11/c1-11-49-40(5)53-35-55-42(7)51(27-30-62(77)80-9)66(70-55)52(34-64(79)81-10)67-65(43(8)56(71-67)37-58-50(12-2)41(6)54(69-58)36-57(49)68-53)60(76)19-15-13-14-17-46(72)18-16-20-63(78)82-61-29-24-45(32-39(61)4)22-26-48(74)33-47(73)25-21-44-23-28-59(75)38(3)31-44/h11,21-26,28-29,31-32,35-37,42,51,70,75-76H,1,12-20,27,30,33-34H2,2-10H3/b25-21+,26-22+,55-35-,57-36-,58-37-,65-60?,66-52-
InChIKeyUWANLOSUIXSAOO-FLDSTCFBSA-N
MW1111.35 g/mol
LogP12.83
Rot. Bonds24

About [4-[(1E,6E)-7-(4-hydroxy-3-methylphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methylphenyl] 11-[12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-18,24-dihydro-17H-porphyrin-2-ylidene]-11-hydroxy-5-oxoundecanoate

[4-[(1E,6E)-7-(4-hydroxy-3-methylphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methylphenyl] 11-[12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-18,24-dihydro-17H-porphyrin-2-ylidene]-11-hydroxy-5-oxoundecanoate (PubChem CID 157464351) has the molecular formula C67H74N4O11 and a molecular weight of 1111.35 g/mol. Its IUPAC name is [4-[(1E,6E)-7-(4-hydroxy-3-methylphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methylphenyl] 11-[12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-18,24-dihydro-17H-porphyrin-2-ylidene]-11-hydroxy-5-oxoundecanoate.

Molecular Properties

Compound Name[4-[(1E,6E)-7-(4-hydroxy-3-methylphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methylphenyl] 11-[12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-18,24-dihydro-17H-porphyrin-2-ylidene]-11-hydroxy-5-oxoundecanoate
PubChem CID157464351
Molecular FormulaC67H74N4O11
Molecular Weight1111.35 g/mol
Exact Mass1110.54
IUPAC Name[4-[(1E,6E)-7-(4-hydroxy-3-methylphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methylphenyl] 11-[12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-18,24-dihydro-17H-porphyrin-2-ylidene]-11-hydroxy-5-oxoundecanoate
SMILESC=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C(=C(O)CCCCCC(=O)CCCC(=O)Oc4ccc(/C=C/C(=O)CC(=O)/C=C/c5ccc(O)c(C)c5)cc4C)C(=N3)/C(CC(=O)OC)=C3\N/C(=C\2)C(C)C3CCC(=O)OC)C(CC)=C1C
InChIInChI=1S/C67H74N4O11/c1-11-49-40(5)53-35-55-42(7)51(27-30-62(77)80-9)66(70-55)52(34-64(79)81-10)67-65(43(8)56(71-67)37-58-50(12-2)41(6)54(69-58)36-57(49)68-53)60(76)19-15-13-14-17-46(72)18-16-20-63(78)82-61-29-24-45(32-39(61)4)22-26-48(74)33-47(73)25-21-44-23-28-59(75)38(3)31-44/h11,21-26,28-29,31-32,35-37,42,51,70,75-76H,1,12-20,27,30,33-34H2,2-10H3/b25-21+,26-22+,55-35-,57-36-,58-37-,65-60?,66-52-
InChIKeyUWANLOSUIXSAOO-FLDSTCFBSA-N
XLogP12.83
TPSA219.68 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.35
LogP ≤ 512.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(1E,6E)-7-(4-hydroxy-3-methylphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methylphenyl] 11-[12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-18,24-dihydro-17H-porphyrin-2-ylidene]-11-hydroxy-5-oxoundecanoate with MolForge

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Related Compounds

[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 5-[[5-[12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-18,24-dihydro-17H-porphyrin-2-ylidene]-5-hydroxypentyl]amino]-5-oxopentanoate
CID 149032959
3-[(21S,22S)-11-ethyl-19-(4-formyloxyphenyl)-4-hydroxy-12,17,21,26-tetramethyl-16-propan-2-yl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid;3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-19-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-16-propan-2-yl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid
CID 157930929
carbon dioxide;3-[(21S,22S)-11-ethyl-19-(4-formyloxyphenyl)-4-hydroxy-12,17,21,26-tetramethyl-16-propan-2-yl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid;4-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(4-methylphenyl)-16-propan-2-yl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]butan-2-one;methane
CID 176536585
[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 5-[[8-[12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-18,24-dihydro-17H-porphyrin-2-ylidene]-8-hydroxyoctyl]amino]-5-oxopentanoate
CID 157464352
methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(2-phenylmethoxyphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
CID 177401340
methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-19-(2-methoxyphenyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
CID 177626575
methyl 3-[(21S,22S)-19-(2-ethoxyphenyl)-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
CID 177627173

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,6E)-7-(4-hydroxy-3-methylphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methylphenyl] 11-[12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-18,24-dihydro-17H-porphyrin-2-ylidene]-11-hydroxy-5-oxoundecanoate?
The IUPAC name of [4-[(1E,6E)-7-(4-hydroxy-3-methylphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methylphenyl] 11-[12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-18,24-dihydro-17H-porphyrin-2-ylidene]-11-hydroxy-5-oxoundecanoate (CID 157464351) is [4-[(1E,6E)-7-(4-hydroxy-3-methylphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methylphenyl] 11-[12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-18,24-dihydro-17H-porphyrin-2-ylidene]-11-hydroxy-5-oxoundecanoate.
What is the SMILES notation for [4-[(1E,6E)-7-(4-hydroxy-3-methylphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methylphenyl] 11-[12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-18,24-dihydro-17H-porphyrin-2-ylidene]-11-hydroxy-5-oxoundecanoate?
The canonical SMILES for [4-[(1E,6E)-7-(4-hydroxy-3-methylphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methylphenyl] 11-[12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-18,24-dihydro-17H-porphyrin-2-ylidene]-11-hydroxy-5-oxoundecanoate is C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C(=C(O)CCCCCC(=O)CCCC(=O)Oc4ccc(/C=C/C(=O)CC(=O)/C=C/c5ccc(O)c(C)c5)cc4C)C(=N3)/C(CC(=O)OC)=C3\N/C(=C\2)C(C)C3CCC(=O)OC)C(CC)=C1C.
What is the InChIKey of [4-[(1E,6E)-7-(4-hydroxy-3-methylphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methylphenyl] 11-[12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-18,24-dihydro-17H-porphyrin-2-ylidene]-11-hydroxy-5-oxoundecanoate?
The InChIKey is UWANLOSUIXSAOO-FLDSTCFBSA-N. The full InChI is InChI=1S/C67H74N4O11/c1-11-49-40(5)53-35-55-42(7)51(27-30-62(77)80-9)66(70-55)52(34-64(79)81-10)67-65(43(8)56(71-67)37-58-50(12-2)41(6)54(69-58)36-57(49)68-53)60(76)19-15-13-14-17-46(72)18-16-20-63(78)82-61-29-24-45(32-39(61)4)22-26-48(74)33-47(73)25-21-44-23-28-59(75)38(3)31-44/h11,21-26,28-29,31-32,35-37,42,51,70,75-76H,1,12-20,27,30,33-34H2,2-10H3/b25-21+,26-22+,55-35-,57-36-,58-37-,65-60?,66-52-.
What are the key properties of [4-[(1E,6E)-7-(4-hydroxy-3-methylphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methylphenyl] 11-[12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-18,24-dihydro-17H-porphyrin-2-ylidene]-11-hydroxy-5-oxoundecanoate?
[4-[(1E,6E)-7-(4-hydroxy-3-methylphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methylphenyl] 11-[12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-18,24-dihydro-17H-porphyrin-2-ylidene]-11-hydroxy-5-oxoundecanoate has a molecular weight of 1111.35 g/mol, XLogP of 12.83, 24 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E,6E)-7-(4-hydroxy-3-methylphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methylphenyl] 11-[12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-18,24-dihydro-17H-porphyrin-2-ylidene]-11-hydroxy-5-oxoundecanoate is sourced from PubChem (CID 157464351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).