4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[4-(3-hydroxyphenyl)spiro[4.4]nonan-4-yl]oxy-4-oxochromen-7-yl]oxy-7-benzyl-1,5,9-trihydroxy-8-imidazolidin-4-yl-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid

C56H60N4O15 — CID 163162450

About 4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[4-(3-hydroxyphenyl)spiro[4.4]nonan-4-yl]oxy-4-oxochromen-7-yl]oxy-7-benzyl-1,5,9-trihydroxy-8-imidazolidin-4-yl-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid

4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[4-(3-hydroxyphenyl)spiro[4.4]nonan-4-yl]oxy-4-oxochromen-7-yl]oxy-7-benzyl-1,5,9-trihydroxy-8-imidazolidin-4-yl-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid (PubChem CID 163162450) has the molecular formula C56H60N4O15 and a molecular weight of 1029.11 g/mol. Its IUPAC name is 4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[4-(3-hydroxyphenyl)spiro[4.4]nonan-4-yl]oxy-4-oxochromen-7-yl]oxy-7-benzyl-1,5,9-trihydroxy-8-imidazolidin-4-yl-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[4-(3-hydroxyphenyl)spiro[4.4]nonan-4-yl]oxy-4-oxochromen-7-yl]oxy-7-benzyl-1,5,9-trihydroxy-8-imidazolidin-4-yl-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid
• PubChem CID: 163162450
• Molecular Formula: C56H60N4O15
• Molecular Weight: 1029.11 g/mol
• Exact Mass: 1028.41
• IUPAC Name: 4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[4-(3-hydroxyphenyl)spiro[4.4]nonan-4-yl]oxy-4-oxochromen-7-yl]oxy-7-benzyl-1,5,9-trihydroxy-8-imidazolidin-4-yl-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid
• SMILES: Nc1ccc(C(O)C(CO)Oc2ccc(-c3cc(=O)c4c(O)c(OC5(c6cccc(O)c6)CCCC56CCCC6)c(OC5OC(C(=O)O)C6(O)C(C7CNCN7)C(Cc7ccccc7)=CC5(O)C6O)cc4o3)cc2)[nH]1
• InChI: InChI=1S/C56H60N4O15/c57-43-17-16-36(60-43)46(64)42(28-61)71-35-14-12-31(13-15-35)39-24-38(63)44-40(72-39)25-41(48(47(44)65)75-55(33-10-6-11-34(62)23-33)21-7-20-53(55)18-4-5-19-53)73-52-54(69)26-32(22-30-8-2-1-3-9-30)45(37-27-58-29-59-37)56(70,51(54)68)49(74-52)50(66)67/h1-3,6,8-17,23-26,37,42,45-46,49,51-52,58-62,64-65,68-70H,4-5,7,18-22,27-29,57H2,(H,66,67)
• InChIKey: RLUHYUUEZNLUSK-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 311.91 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.11
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[4-(3-hydroxyphenyl)spiro[4.4]nonan-4-yl]oxy-4-oxochromen-7-yl]oxy-7-benzyl-1,5,9-trihydroxy-8-imidazolidin-4-yl-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid?

The IUPAC name of 4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[4-(3-hydroxyphenyl)spiro[4.4]nonan-4-yl]oxy-4-oxochromen-7-yl]oxy-7-benzyl-1,5,9-trihydroxy-8-imidazolidin-4-yl-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid (CID 163162450) is 4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[4-(3-hydroxyphenyl)spiro[4.4]nonan-4-yl]oxy-4-oxochromen-7-yl]oxy-7-benzyl-1,5,9-trihydroxy-8-imidazolidin-4-yl-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid.

What is the SMILES notation for 4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[4-(3-hydroxyphenyl)spiro[4.4]nonan-4-yl]oxy-4-oxochromen-7-yl]oxy-7-benzyl-1,5,9-trihydroxy-8-imidazolidin-4-yl-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid?

The canonical SMILES for 4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[4-(3-hydroxyphenyl)spiro[4.4]nonan-4-yl]oxy-4-oxochromen-7-yl]oxy-7-benzyl-1,5,9-trihydroxy-8-imidazolidin-4-yl-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid is Nc1ccc(C(O)C(CO)Oc2ccc(-c3cc(=O)c4c(O)c(OC5(c6cccc(O)c6)CCCC56CCCC6)c(OC5OC(C(=O)O)C6(O)C(C7CNCN7)C(Cc7ccccc7)=CC5(O)C6O)cc4o3)cc2)[nH]1.

What is the InChIKey of 4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[4-(3-hydroxyphenyl)spiro[4.4]nonan-4-yl]oxy-4-oxochromen-7-yl]oxy-7-benzyl-1,5,9-trihydroxy-8-imidazolidin-4-yl-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid?

The InChIKey is RLUHYUUEZNLUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H60N4O15/c57-43-17-16-36(60-43)46(64)42(28-61)71-35-14-12-31(13-15-35)39-24-38(63)44-40(72-39)25-41(48(47(44)65)75-55(33-10-6-11-34(62)23-33)21-7-20-53(55)18-4-5-19-53)73-52-54(69)26-32(22-30-8-2-1-3-9-30)45(37-27-58-29-59-37)56(70,51(54)68)49(74-52)50(66)67/h1-3,6,8-17,23-26,37,42,45-46,49,51-52,58-62,64-65,68-70H,4-5,7,18-22,27-29,57H2,(H,66,67).

What are the key properties of 4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[4-(3-hydroxyphenyl)spiro[4.4]nonan-4-yl]oxy-4-oxochromen-7-yl]oxy-7-benzyl-1,5,9-trihydroxy-8-imidazolidin-4-yl-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid?

4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[4-(3-hydroxyphenyl)spiro[4.4]nonan-4-yl]oxy-4-oxochromen-7-yl]oxy-7-benzyl-1,5,9-trihydroxy-8-imidazolidin-4-yl-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid has a molecular weight of 1029.11 g/mol, XLogP of 4.60, 15 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[4-(3-hydroxyphenyl)spiro[4.4]nonan-4-yl]oxy-4-oxochromen-7-yl]oxy-7-benzyl-1,5,9-trihydroxy-8-imidazolidin-4-yl-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid is sourced from PubChem (CID 163162450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).