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

C55H62N6O16 — CID 163117590

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

7-(2-amino-3,4,5,6,6a,7,8,9-octahydrocyclopenta[f]isoquinolin-9a-yl)-4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-6-[(3-ethyl-5-hydroxyphenyl)-hydroxymethoxy]-5-hydroxy-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 163117590) has the molecular formula C55H62N6O16 and a molecular weight of 1063.13 g/mol. Its IUPAC name is 7-(2-amino-3,4,5,6,6a,7,8,9-octahydrocyclopenta[f]isoquinolin-9a-yl)-4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-6-[(3-ethyl-5-hydroxyphenyl)-hydroxymethoxy]-5-hydroxy-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: 7-(2-amino-3,4,5,6,6a,7,8,9-octahydrocyclopenta[f]isoquinolin-9a-yl)-4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-6-[(3-ethyl-5-hydroxyphenyl)-hydroxymethoxy]-5-hydroxy-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: 163117590
• Molecular Formula: C55H62N6O16
• Molecular Weight: 1063.13 g/mol
• Exact Mass: 1062.42
• IUPAC Name: 7-(2-amino-3,4,5,6,6a,7,8,9-octahydrocyclopenta[f]isoquinolin-9a-yl)-4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-6-[(3-ethyl-5-hydroxyphenyl)-hydroxymethoxy]-5-hydroxy-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: CCc1cc(O)cc(C(O)Oc2c(OC3OC(C(=O)O)C4(O)C(C5CNCN5)C(C56CCCC5CCC5=C6C=C(N)NC5)=CC3(O)C4O)cc3oc(-c4ccc(OC(CO)C(O)c5ccc(N)[nH]5)cc4)cc(=O)c3c2O)c1
• InChI: InChI=1S/C55H62N6O16/c1-2-25-14-28(16-30(63)15-25)50(69)76-47-39(19-38-43(46(47)66)36(64)18-37(74-38)26-6-9-31(10-7-26)73-40(23-62)45(65)34-11-12-41(56)61-34)75-52-54(71)20-33(53-13-3-4-29(53)8-5-27-21-59-42(57)17-32(27)53)44(35-22-58-24-60-35)55(72,51(54)70)48(77-52)49(67)68/h6-7,9-12,14-20,29,35,40,44-45,48,50-52,58-63,65-66,69-72H,2-5,8,13,21-24,56-57H2,1H3,(H,67,68)
• InChIKey: AJIGFECFBUXPLM-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 370.19 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.13
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-3,4,5,6,6a,7,8,9-octahydrocyclopenta[f]isoquinolin-9a-yl)-4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-6-[(3-ethyl-5-hydroxyphenyl)-hydroxymethoxy]-5-hydroxy-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 7-(2-amino-3,4,5,6,6a,7,8,9-octahydrocyclopenta[f]isoquinolin-9a-yl)-4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-6-[(3-ethyl-5-hydroxyphenyl)-hydroxymethoxy]-5-hydroxy-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 163117590) is 7-(2-amino-3,4,5,6,6a,7,8,9-octahydrocyclopenta[f]isoquinolin-9a-yl)-4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-6-[(3-ethyl-5-hydroxyphenyl)-hydroxymethoxy]-5-hydroxy-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 7-(2-amino-3,4,5,6,6a,7,8,9-octahydrocyclopenta[f]isoquinolin-9a-yl)-4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-6-[(3-ethyl-5-hydroxyphenyl)-hydroxymethoxy]-5-hydroxy-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 7-(2-amino-3,4,5,6,6a,7,8,9-octahydrocyclopenta[f]isoquinolin-9a-yl)-4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-6-[(3-ethyl-5-hydroxyphenyl)-hydroxymethoxy]-5-hydroxy-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 CCc1cc(O)cc(C(O)Oc2c(OC3OC(C(=O)O)C4(O)C(C5CNCN5)C(C56CCCC5CCC5=C6C=C(N)NC5)=CC3(O)C4O)cc3oc(-c4ccc(OC(CO)C(O)c5ccc(N)[nH]5)cc4)cc(=O)c3c2O)c1.

What is the InChIKey of 7-(2-amino-3,4,5,6,6a,7,8,9-octahydrocyclopenta[f]isoquinolin-9a-yl)-4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-6-[(3-ethyl-5-hydroxyphenyl)-hydroxymethoxy]-5-hydroxy-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 AJIGFECFBUXPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H62N6O16/c1-2-25-14-28(16-30(63)15-25)50(69)76-47-39(19-38-43(46(47)66)36(64)18-37(74-38)26-6-9-31(10-7-26)73-40(23-62)45(65)34-11-12-41(56)61-34)75-52-54(71)20-33(53-13-3-4-29(53)8-5-27-21-59-42(57)17-32(27)53)44(35-22-58-24-60-35)55(72,51(54)70)48(77-52)49(67)68/h6-7,9-12,14-20,29,35,40,44-45,48,50-52,58-63,65-66,69-72H,2-5,8,13,21-24,56-57H2,1H3,(H,67,68).

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

7-(2-amino-3,4,5,6,6a,7,8,9-octahydrocyclopenta[f]isoquinolin-9a-yl)-4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-6-[(3-ethyl-5-hydroxyphenyl)-hydroxymethoxy]-5-hydroxy-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 1063.13 g/mol, XLogP of 2.25, 15 rotatable bonds, 15 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-3,4,5,6,6a,7,8,9-octahydrocyclopenta[f]isoquinolin-9a-yl)-4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-6-[(3-ethyl-5-hydroxyphenyl)-hydroxymethoxy]-5-hydroxy-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 163117590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).