17-[[6-[(3-ethyl-5-hydroxyphenyl)methoxy]-4,5-dihydroxy-2-[4-[2-(5-iminopyrrol-2-yl)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-1,14,18-trihydroxy-13-(4H-imidazol-5-yl)-16-oxatetracyclo[12.3.1.02,12.05,10]octadeca-2(12),5,7,9-tetraene-15-carboxylic acid

C51H48N4O13 — CID 163121974

About 17-[[6-[(3-ethyl-5-hydroxyphenyl)methoxy]-4,5-dihydroxy-2-[4-[2-(5-iminopyrrol-2-yl)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-1,14,18-trihydroxy-13-(4H-imidazol-5-yl)-16-oxatetracyclo[12.3.1.02,12.05,10]octadeca-2(12),5,7,9-tetraene-15-carboxylic acid

17-[[6-[(3-ethyl-5-hydroxyphenyl)methoxy]-4,5-dihydroxy-2-[4-[2-(5-iminopyrrol-2-yl)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-1,14,18-trihydroxy-13-(4H-imidazol-5-yl)-16-oxatetracyclo[12.3.1.02,12.05,10]octadeca-2(12),5,7,9-tetraene-15-carboxylic acid (PubChem CID 163121974) has the molecular formula C51H48N4O13 and a molecular weight of 924.96 g/mol. Its IUPAC name is 17-[[6-[(3-ethyl-5-hydroxyphenyl)methoxy]-4,5-dihydroxy-2-[4-[2-(5-iminopyrrol-2-yl)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-1,14,18-trihydroxy-13-(4H-imidazol-5-yl)-16-oxatetracyclo[12.3.1.02,12.05,10]octadeca-2(12),5,7,9-tetraene-15-carboxylic acid.

Molecular Properties

• Compound Name: 17-[[6-[(3-ethyl-5-hydroxyphenyl)methoxy]-4,5-dihydroxy-2-[4-[2-(5-iminopyrrol-2-yl)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-1,14,18-trihydroxy-13-(4H-imidazol-5-yl)-16-oxatetracyclo[12.3.1.02,12.05,10]octadeca-2(12),5,7,9-tetraene-15-carboxylic acid
• PubChem CID: 163121974
• Molecular Formula: C51H48N4O13
• Molecular Weight: 924.96 g/mol
• Exact Mass: 924.32
• IUPAC Name: 17-[[6-[(3-ethyl-5-hydroxyphenyl)methoxy]-4,5-dihydroxy-2-[4-[2-(5-iminopyrrol-2-yl)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-1,14,18-trihydroxy-13-(4H-imidazol-5-yl)-16-oxatetracyclo[12.3.1.02,12.05,10]octadeca-2(12),5,7,9-tetraene-15-carboxylic acid
• SMILES: [H]/N=C1\C=CC(CCOc2ccc(C3C=C(O)c4c(cc(OC5OC(C(=O)O)C6(O)C(C7=NC=NC7)C7=C(CCc8ccccc8C7)C5(O)C6O)c(OCc5cc(O)cc(CC)c5)c4O)O3)cc2)=N1
• InChI: InChI=1S/C51H48N4O13/c1-2-26-17-27(19-32(56)18-26)24-65-45-40(22-39-42(44(45)58)37(57)21-38(66-39)29-7-11-33(12-8-29)64-16-15-31-10-14-41(52)55-31)67-49-50(62)35-13-9-28-5-3-4-6-30(28)20-34(35)43(36-23-53-25-54-36)51(63,48(50)61)46(68-49)47(59)60/h3-8,10-12,14,17-19,21-22,25,38,43,46,48-49,52,56-58,61-63H,2,9,13,15-16,20,23-24H2,1H3,(H,59,60)/b52-41+
• InChIKey: JJWGIPUTXITSDU-LHJAKGGUSA-N
• XLogP: 5.64
• TPSA: 265.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	924.96
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-[[6-[(3-ethyl-5-hydroxyphenyl)methoxy]-4,5-dihydroxy-2-[4-[2-(5-iminopyrrol-2-yl)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-1,14,18-trihydroxy-13-(4H-imidazol-5-yl)-16-oxatetracyclo[12.3.1.02,12.05,10]octadeca-2(12),5,7,9-tetraene-15-carboxylic acid?

The IUPAC name of 17-[[6-[(3-ethyl-5-hydroxyphenyl)methoxy]-4,5-dihydroxy-2-[4-[2-(5-iminopyrrol-2-yl)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-1,14,18-trihydroxy-13-(4H-imidazol-5-yl)-16-oxatetracyclo[12.3.1.02,12.05,10]octadeca-2(12),5,7,9-tetraene-15-carboxylic acid (CID 163121974) is 17-[[6-[(3-ethyl-5-hydroxyphenyl)methoxy]-4,5-dihydroxy-2-[4-[2-(5-iminopyrrol-2-yl)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-1,14,18-trihydroxy-13-(4H-imidazol-5-yl)-16-oxatetracyclo[12.3.1.02,12.05,10]octadeca-2(12),5,7,9-tetraene-15-carboxylic acid.

What is the SMILES notation for 17-[[6-[(3-ethyl-5-hydroxyphenyl)methoxy]-4,5-dihydroxy-2-[4-[2-(5-iminopyrrol-2-yl)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-1,14,18-trihydroxy-13-(4H-imidazol-5-yl)-16-oxatetracyclo[12.3.1.02,12.05,10]octadeca-2(12),5,7,9-tetraene-15-carboxylic acid?

The canonical SMILES for 17-[[6-[(3-ethyl-5-hydroxyphenyl)methoxy]-4,5-dihydroxy-2-[4-[2-(5-iminopyrrol-2-yl)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-1,14,18-trihydroxy-13-(4H-imidazol-5-yl)-16-oxatetracyclo[12.3.1.02,12.05,10]octadeca-2(12),5,7,9-tetraene-15-carboxylic acid is [H]/N=C1\C=CC(CCOc2ccc(C3C=C(O)c4c(cc(OC5OC(C(=O)O)C6(O)C(C7=NC=NC7)C7=C(CCc8ccccc8C7)C5(O)C6O)c(OCc5cc(O)cc(CC)c5)c4O)O3)cc2)=N1.

What is the InChIKey of 17-[[6-[(3-ethyl-5-hydroxyphenyl)methoxy]-4,5-dihydroxy-2-[4-[2-(5-iminopyrrol-2-yl)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-1,14,18-trihydroxy-13-(4H-imidazol-5-yl)-16-oxatetracyclo[12.3.1.02,12.05,10]octadeca-2(12),5,7,9-tetraene-15-carboxylic acid?

The InChIKey is JJWGIPUTXITSDU-LHJAKGGUSA-N. The full InChI is InChI=1S/C51H48N4O13/c1-2-26-17-27(19-32(56)18-26)24-65-45-40(22-39-42(44(45)58)37(57)21-38(66-39)29-7-11-33(12-8-29)64-16-15-31-10-14-41(52)55-31)67-49-50(62)35-13-9-28-5-3-4-6-30(28)20-34(35)43(36-23-53-25-54-36)51(63,48(50)61)46(68-49)47(59)60/h3-8,10-12,14,17-19,21-22,25,38,43,46,48-49,52,56-58,61-63H,2,9,13,15-16,20,23-24H2,1H3,(H,59,60)/b52-41+.

What are the key properties of 17-[[6-[(3-ethyl-5-hydroxyphenyl)methoxy]-4,5-dihydroxy-2-[4-[2-(5-iminopyrrol-2-yl)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-1,14,18-trihydroxy-13-(4H-imidazol-5-yl)-16-oxatetracyclo[12.3.1.02,12.05,10]octadeca-2(12),5,7,9-tetraene-15-carboxylic acid?

17-[[6-[(3-ethyl-5-hydroxyphenyl)methoxy]-4,5-dihydroxy-2-[4-[2-(5-iminopyrrol-2-yl)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-1,14,18-trihydroxy-13-(4H-imidazol-5-yl)-16-oxatetracyclo[12.3.1.02,12.05,10]octadeca-2(12),5,7,9-tetraene-15-carboxylic acid has a molecular weight of 924.96 g/mol, XLogP of 5.64, 13 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[[6-[(3-ethyl-5-hydroxyphenyl)methoxy]-4,5-dihydroxy-2-[4-[2-(5-iminopyrrol-2-yl)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-1,14,18-trihydroxy-13-(4H-imidazol-5-yl)-16-oxatetracyclo[12.3.1.02,12.05,10]octadeca-2(12),5,7,9-tetraene-15-carboxylic acid is sourced from PubChem (CID 163121974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).