4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-6-[(9-ethyl-7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-5-hydroxy-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

C57H62N4O15 — CID 163168323

About 4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-6-[(9-ethyl-7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-5-hydroxy-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]-6-[(9-ethyl-7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-5-hydroxy-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 163168323) has the molecular formula C57H62N4O15 and a molecular weight of 1043.14 g/mol. Its IUPAC name is 4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-6-[(9-ethyl-7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-5-hydroxy-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]-6-[(9-ethyl-7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-5-hydroxy-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: 163168323
• Molecular Formula: C57H62N4O15
• Molecular Weight: 1043.14 g/mol
• Exact Mass: 1042.42
• IUPAC Name: 4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-6-[(9-ethyl-7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-5-hydroxy-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: CCc1cc(O)c2c(c1)C1(Oc3c(OC4OC(C(=O)O)C5(O)C(C6CNCN6)C(Cc6ccccc6)=CC4(O)C5O)cc4oc(-c5ccc(OC(CO)C(O)c6ccc(N)[nH]6)cc5)cc(=O)c4c3O)CCCC1CCC2
• InChI: InChI=1S/C57H62N4O15/c1-2-29-21-36-35(39(63)22-29)12-6-10-33-11-7-19-56(33,36)76-50-43(24-42-46(49(50)66)40(64)23-41(73-42)31-13-15-34(16-14-31)72-44(27-62)48(65)37-17-18-45(58)61-37)74-54-55(70)25-32(20-30-8-4-3-5-9-30)47(38-26-59-28-60-38)57(71,53(55)69)51(75-54)52(67)68/h3-5,8-9,13-18,21-25,33,38,44,47-48,51,53-54,59-63,65-66,69-71H,2,6-7,10-12,19-20,26-28,58H2,1H3,(H,67,68)
• InChIKey: UIBYBHIAXWNTGT-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 311.91 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.14
LogP ≤ 5	4.56
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]-6-[(9-ethyl-7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-5-hydroxy-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]-6-[(9-ethyl-7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-5-hydroxy-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 163168323) is 4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-6-[(9-ethyl-7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-5-hydroxy-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]-6-[(9-ethyl-7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-5-hydroxy-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]-6-[(9-ethyl-7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-5-hydroxy-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 CCc1cc(O)c2c(c1)C1(Oc3c(OC4OC(C(=O)O)C5(O)C(C6CNCN6)C(Cc6ccccc6)=CC4(O)C5O)cc4oc(-c5ccc(OC(CO)C(O)c6ccc(N)[nH]6)cc5)cc(=O)c4c3O)CCCC1CCC2.

What is the InChIKey of 4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-6-[(9-ethyl-7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-5-hydroxy-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 UIBYBHIAXWNTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H62N4O15/c1-2-29-21-36-35(39(63)22-29)12-6-10-33-11-7-19-56(33,36)76-50-43(24-42-46(49(50)66)40(64)23-41(73-42)31-13-15-34(16-14-31)72-44(27-62)48(65)37-17-18-45(58)61-37)74-54-55(70)25-32(20-30-8-4-3-5-9-30)47(38-26-59-28-60-38)57(71,53(55)69)51(75-54)52(67)68/h3-5,8-9,13-18,21-25,33,38,44,47-48,51,53-54,59-63,65-66,69-71H,2,6-7,10-12,19-20,26-28,58H2,1H3,(H,67,68).

What are the key properties of 4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-6-[(9-ethyl-7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-5-hydroxy-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]-6-[(9-ethyl-7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-5-hydroxy-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 1043.14 g/mol, XLogP of 4.56, 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]-6-[(9-ethyl-7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-5-hydroxy-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 163168323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).