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

C45H48N4O15 — CID 163167871

About 4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-4-oxochromen-7-yl]oxy-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-[1-(3-hydroxyphenyl)cyclopentyl]oxy-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-8-imidazolidin-4-yl-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid (PubChem CID 163167871) has the molecular formula C45H48N4O15 and a molecular weight of 884.89 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-[1-(3-hydroxyphenyl)cyclopentyl]oxy-4-oxochromen-7-yl]oxy-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-[1-(3-hydroxyphenyl)cyclopentyl]oxy-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-8-imidazolidin-4-yl-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid
• PubChem CID: 163167871
• Molecular Formula: C45H48N4O15
• Molecular Weight: 884.89 g/mol
• Exact Mass: 884.31
• IUPAC Name: 4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-4-oxochromen-7-yl]oxy-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)CCCC5)c(OC5OC(C(=O)O)C6(O)C(C7CNCN7)C=CC5(O)C6O)cc4o3)cc2)[nH]1
• InChI: InChI=1S/C45H48N4O15/c46-34-11-10-27(49-34)36(53)33(20-50)60-25-8-6-22(7-9-25)30-17-29(52)35-31(61-30)18-32(38(37(35)54)64-43(13-1-2-14-43)23-4-3-5-24(51)16-23)62-42-44(58)15-12-26(28-19-47-21-48-28)45(59,41(44)57)39(63-42)40(55)56/h3-12,15-18,26,28,33,36,39,41-42,47-51,53-54,57-59H,1-2,13-14,19-21,46H2,(H,55,56)
• InChIKey: UDTSXVPLNQVPBK-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 311.91 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.89
LogP ≤ 5	1.82
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-[1-(3-hydroxyphenyl)cyclopentyl]oxy-4-oxochromen-7-yl]oxy-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-[1-(3-hydroxyphenyl)cyclopentyl]oxy-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-8-imidazolidin-4-yl-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid (CID 163167871) is 4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-4-oxochromen-7-yl]oxy-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-[1-(3-hydroxyphenyl)cyclopentyl]oxy-4-oxochromen-7-yl]oxy-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-[1-(3-hydroxyphenyl)cyclopentyl]oxy-4-oxochromen-7-yl]oxy-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)CCCC5)c(OC5OC(C(=O)O)C6(O)C(C7CNCN7)C=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-[1-(3-hydroxyphenyl)cyclopentyl]oxy-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-8-imidazolidin-4-yl-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid?

The InChIKey is UDTSXVPLNQVPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N4O15/c46-34-11-10-27(49-34)36(53)33(20-50)60-25-8-6-22(7-9-25)30-17-29(52)35-31(61-30)18-32(38(37(35)54)64-43(13-1-2-14-43)23-4-3-5-24(51)16-23)62-42-44(58)15-12-26(28-19-47-21-48-28)45(59,41(44)57)39(63-42)40(55)56/h3-12,15-18,26,28,33,36,39,41-42,47-51,53-54,57-59H,1-2,13-14,19-21,46H2,(H,55,56).

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-[1-(3-hydroxyphenyl)cyclopentyl]oxy-4-oxochromen-7-yl]oxy-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-[1-(3-hydroxyphenyl)cyclopentyl]oxy-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-8-imidazolidin-4-yl-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid has a molecular weight of 884.89 g/mol, XLogP of 1.82, 13 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-[1-(3-hydroxyphenyl)cyclopentyl]oxy-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-8-imidazolidin-4-yl-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid is sourced from PubChem (CID 163167871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).