4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[(7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-8-imidazolidin-4-yl-7-(1-phenylcyclopentyl)-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid

C59H64N4O15 — CID 163159054

About 4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[(7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-8-imidazolidin-4-yl-7-(1-phenylcyclopentyl)-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-[(7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-8-imidazolidin-4-yl-7-(1-phenylcyclopentyl)-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid (PubChem CID 163159054) has the molecular formula C59H64N4O15 and a molecular weight of 1069.17 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-[(7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-8-imidazolidin-4-yl-7-(1-phenylcyclopentyl)-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-[(7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-8-imidazolidin-4-yl-7-(1-phenylcyclopentyl)-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid
• PubChem CID: 163159054
• Molecular Formula: C59H64N4O15
• Molecular Weight: 1069.17 g/mol
• Exact Mass: 1068.44
• IUPAC Name: 4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[(7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-8-imidazolidin-4-yl-7-(1-phenylcyclopentyl)-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid
• SMILES: Nc1ccc(C(O)C(CO)Oc2ccc(-c3cc(=O)c4c(O)c(OC56CCCC5CCCc5c(O)cccc56)c(OC5OC(C(=O)O)C6(O)C(C7CNCN7)C(C7(c8ccccc8)CCCC7)=CC5(O)C6O)cc4o3)cc2)[nH]1
• InChI: InChI=1S/C59H64N4O15/c60-46-21-20-38(63-46)49(67)45(29-64)74-34-18-16-31(17-19-34)42-25-41(66)47-43(75-42)26-44(51(50(47)68)78-58-24-8-12-33(58)11-6-13-35-36(58)14-7-15-40(35)65)76-55-57(72)27-37(56(22-4-5-23-56)32-9-2-1-3-10-32)48(39-28-61-30-62-39)59(73,54(57)71)52(77-55)53(69)70/h1-3,7,9-10,14-21,25-27,33,39,45,48-49,52,54-55,61-65,67-68,71-73H,4-6,8,11-13,22-24,28-30,60H2,(H,69,70)
• InChIKey: QHKPVWDLINFDHX-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 311.91 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1069.17
LogP ≤ 5	5.26
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-[(7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-8-imidazolidin-4-yl-7-(1-phenylcyclopentyl)-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-[(7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-8-imidazolidin-4-yl-7-(1-phenylcyclopentyl)-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid (CID 163159054) is 4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[(7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-8-imidazolidin-4-yl-7-(1-phenylcyclopentyl)-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-[(7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-8-imidazolidin-4-yl-7-(1-phenylcyclopentyl)-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-[(7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-8-imidazolidin-4-yl-7-(1-phenylcyclopentyl)-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid is Nc1ccc(C(O)C(CO)Oc2ccc(-c3cc(=O)c4c(O)c(OC56CCCC5CCCc5c(O)cccc56)c(OC5OC(C(=O)O)C6(O)C(C7CNCN7)C(C7(c8ccccc8)CCCC7)=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-[(7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-8-imidazolidin-4-yl-7-(1-phenylcyclopentyl)-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid?

The InChIKey is QHKPVWDLINFDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H64N4O15/c60-46-21-20-38(63-46)49(67)45(29-64)74-34-18-16-31(17-19-34)42-25-41(66)47-43(75-42)26-44(51(50(47)68)78-58-24-8-12-33(58)11-6-13-35-36(58)14-7-15-40(35)65)76-55-57(72)27-37(56(22-4-5-23-56)32-9-2-1-3-10-32)48(39-28-61-30-62-39)59(73,54(57)71)52(77-55)53(69)70/h1-3,7,9-10,14-21,25-27,33,39,45,48-49,52,54-55,61-65,67-68,71-73H,4-6,8,11-13,22-24,28-30,60H2,(H,69,70).

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-[(7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-8-imidazolidin-4-yl-7-(1-phenylcyclopentyl)-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-[(7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-8-imidazolidin-4-yl-7-(1-phenylcyclopentyl)-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid has a molecular weight of 1069.17 g/mol, XLogP of 5.26, 14 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-[(7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-8-imidazolidin-4-yl-7-(1-phenylcyclopentyl)-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid is sourced from PubChem (CID 163159054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).