[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

C69H79N5O13 — CID 157464352

IUPAC[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
SMILESC=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C(=C(O)CCCCCCCNC(=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/C69H79N5O13/c1-11-48-40(3)52-37-54-42(5)50(28-31-64(80)85-9)68(73-54)51(36-66(82)86-10)69-67(43(6)55(74-69)39-57-49(12-2)41(4)53(72-57)38-56(48)71-52)59(78)19-16-14-13-15-17-32-70-63(79)20-18-21-65(81)87-60-30-25-45(34-62(60)84-8)23-27-47(76)35-46(75)26-22-44-24-29-58(77)61(33-44)83-7/h11,22-27,29-30,33-34,37-39,42,50,73,77-78H,1,12-21,28,31-32,35-36H2,2-10H3,(H,70,79)/b26-22+,27-23+,54-37-,56-38-,57-39-,67-59?,68-51-
InChIKeyBXELAWCUJZWQBT-SSNTWUIESA-N
MW1186.41 g/mol
LogP12.17
Rot. Bonds28

About [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

[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 (PubChem CID 157464352) has the molecular formula C69H79N5O13 and a molecular weight of 1186.41 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID157464352
Molecular FormulaC69H79N5O13
Molecular Weight1186.41 g/mol
Exact Mass1185.57
IUPAC Name[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
SMILESC=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C(=C(O)CCCCCCCNC(=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/C69H79N5O13/c1-11-48-40(3)52-37-54-42(5)50(28-31-64(80)85-9)68(73-54)51(36-66(82)86-10)69-67(43(6)55(74-69)39-57-49(12-2)41(4)53(72-57)38-56(48)71-52)59(78)19-16-14-13-15-17-32-70-63(79)20-18-21-65(81)87-60-30-25-45(34-62(60)84-8)23-27-47(76)35-46(75)26-22-44-24-29-58(77)61(33-44)83-7/h11,22-27,29-30,33-34,37-39,42,50,73,77-78H,1,12-21,28,31-32,35-36H2,2-10H3,(H,70,79)/b26-22+,27-23+,54-37-,56-38-,57-39-,67-59?,68-51-
InChIKeyBXELAWCUJZWQBT-SSNTWUIESA-N
XLogP12.17
TPSA250.17 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds28
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001186.41
LogP ≤ 512.17
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-[[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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-3-(3-methyliminobutan-2-ylideneamino)but-2-enyl] 1-[2-cyclohexyl-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]pyrrolidine-2-carboxylate
CID 131968824
[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
[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

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-[[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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C(=C(O)CCCCCCCNC(=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-[[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?
The InChIKey is BXELAWCUJZWQBT-SSNTWUIESA-N. The full InChI is InChI=1S/C69H79N5O13/c1-11-48-40(3)52-37-54-42(5)50(28-31-64(80)85-9)68(73-54)51(36-66(82)86-10)69-67(43(6)55(74-69)39-57-49(12-2)41(4)53(72-57)38-56(48)71-52)59(78)19-16-14-13-15-17-32-70-63(79)20-18-21-65(81)87-60-30-25-45(34-62(60)84-8)23-27-47(76)35-46(75)26-22-44-24-29-58(77)61(33-44)83-7/h11,22-27,29-30,33-34,37-39,42,50,73,77-78H,1,12-21,28,31-32,35-36H2,2-10H3,(H,70,79)/b26-22+,27-23+,54-37-,56-38-,57-39-,67-59?,68-51-.
What are the key properties of [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?
[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 has a molecular weight of 1186.41 g/mol, XLogP of 12.17, 28 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-[[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 is sourced from PubChem (CID 157464352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).