[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

C66H73N5O13 — CID 149032959

IUPAC[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
SMILESC=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C(=C(O)CCCCNC(=O)CCCC(=O)Oc4ccc(/C=C/C(=O)CC(=O)/C=C/c5ccc(O)c(OC)c5)cc4OC)C(=N3)/C(CC(=O)OC)=C3\N/C(=C\2)C(C)C3CCC(=O)OC)C(CC)=C1C
InChIInChI=1S/C66H73N5O13/c1-11-45-37(3)49-34-51-39(5)47(25-28-61(77)82-9)65(70-51)48(33-63(79)83-10)66-64(40(6)52(71-66)36-54-46(12-2)38(4)50(69-54)35-53(45)68-49)56(75)16-13-14-29-67-60(76)17-15-18-62(78)84-57-27-22-42(31-59(57)81-8)20-24-44(73)32-43(72)23-19-41-21-26-55(74)58(30-41)80-7/h11,19-24,26-27,30-31,34-36,39,47,70,74-75H,1,12-18,25,28-29,32-33H2,2-10H3,(H,67,76)/b23-19+,24-20+,51-34-,53-35-,54-36-,64-56?,65-48-
InChIKeyPOKTTZFCZDNSKK-PYVSFTMGSA-N
MW1144.33 g/mol
LogP11.00
Rot. Bonds25

About [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

[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 (PubChem CID 149032959) has the molecular formula C66H73N5O13 and a molecular weight of 1144.33 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID149032959
Molecular FormulaC66H73N5O13
Molecular Weight1144.33 g/mol
Exact Mass1143.52
IUPAC Name[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
SMILESC=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C(=C(O)CCCCNC(=O)CCCC(=O)Oc4ccc(/C=C/C(=O)CC(=O)/C=C/c5ccc(O)c(OC)c5)cc4OC)C(=N3)/C(CC(=O)OC)=C3\N/C(=C\2)C(C)C3CCC(=O)OC)C(CC)=C1C
InChIInChI=1S/C66H73N5O13/c1-11-45-37(3)49-34-51-39(5)47(25-28-61(77)82-9)65(70-51)48(33-63(79)83-10)66-64(40(6)52(71-66)36-54-46(12-2)38(4)50(69-54)35-53(45)68-49)56(75)16-13-14-29-67-60(76)17-15-18-62(78)84-57-27-22-42(31-59(57)81-8)20-24-44(73)32-43(72)23-19-41-21-26-55(74)58(30-41)80-7/h11,19-24,26-27,30-31,34-36,39,47,70,74-75H,1,12-18,25,28-29,32-33H2,2-10H3,(H,67,76)/b23-19+,24-20+,51-34-,53-35-,54-36-,64-56?,65-48-
InChIKeyPOKTTZFCZDNSKK-PYVSFTMGSA-N
XLogP11.00
TPSA250.17 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001144.33
LogP ≤ 511.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C(=C(O)CCCCNC(=O)CCCC(=O)Oc4ccc(/C=C/C(=O)CC(=O)/C=C/c5ccc(O)c(OC)c5)cc4OC)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-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?
The InChIKey is POKTTZFCZDNSKK-PYVSFTMGSA-N. The full InChI is InChI=1S/C66H73N5O13/c1-11-45-37(3)49-34-51-39(5)47(25-28-61(77)82-9)65(70-51)48(33-63(79)83-10)66-64(40(6)52(71-66)36-54-46(12-2)38(4)50(69-54)35-53(45)68-49)56(75)16-13-14-29-67-60(76)17-15-18-62(78)84-57-27-22-42(31-59(57)81-8)20-24-44(73)32-43(72)23-19-41-21-26-55(74)58(30-41)80-7/h11,19-24,26-27,30-31,34-36,39,47,70,74-75H,1,12-18,25,28-29,32-33H2,2-10H3,(H,67,76)/b23-19+,24-20+,51-34-,53-35-,54-36-,64-56?,65-48-.
What are the key properties of [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?
[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 has a molecular weight of 1144.33 g/mol, XLogP of 11.00, 25 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 149032959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).