[5-[2-[4-[7-[[7-[(2-amino-4-pyridinyl)methyl]-4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[1-(3-ethyl-5-hydroxyphenyl)cyclopentyl]oxy-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium

C52H53N6O13+ — CID 163124929

About [5-[2-[4-[7-[[7-[(2-amino-4-pyridinyl)methyl]-4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[1-(3-ethyl-5-hydroxyphenyl)cyclopentyl]oxy-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium

[5-[2-[4-[7-[[7-[(2-amino-4-pyridinyl)methyl]-4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[1-(3-ethyl-5-hydroxyphenyl)cyclopentyl]oxy-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium (PubChem CID 163124929) has the molecular formula C52H53N6O13+ and a molecular weight of 970.02 g/mol. Its IUPAC name is [5-[2-[4-[7-[[7-[(2-amino-4-pyridinyl)methyl]-4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[1-(3-ethyl-5-hydroxyphenyl)cyclopentyl]oxy-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium.

Molecular Properties

• Compound Name: [5-[2-[4-[7-[[7-[(2-amino-4-pyridinyl)methyl]-4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[1-(3-ethyl-5-hydroxyphenyl)cyclopentyl]oxy-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium
• PubChem CID: 163124929
• Molecular Formula: C52H53N6O13+
• Molecular Weight: 970.02 g/mol
• Exact Mass: 969.37
• IUPAC Name: [5-[2-[4-[7-[[7-[(2-amino-4-pyridinyl)methyl]-4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[1-(3-ethyl-5-hydroxyphenyl)cyclopentyl]oxy-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium
• SMILES: CCc1cc(O)cc(C2(Oc3c(OC4OC(C(=O)O)C5(O)C(C6=NC=NC6)C(Cc6ccnc(N)c6)=CC4(O)C5O)cc4c(c3O)C(O)=CC(c3ccc(OCCC5=NC(=[NH2+])C=C5)cc3)O4)CCCC2)c1
• InChI: InChI=1S/C52H52N6O13/c1-2-27-18-31(21-33(59)19-27)50(13-3-4-14-50)71-45-39(23-38-42(44(45)61)36(60)22-37(68-38)29-5-8-34(9-6-29)67-16-12-32-7-10-40(53)58-32)69-49-51(65)24-30(17-28-11-15-56-41(54)20-28)43(35-25-55-26-57-35)52(66,48(51)64)46(70-49)47(62)63/h5-11,15,18-24,26,37,43,46,48-49,53,59-61,64-66H,2-4,12-14,16-17,25H2,1H3,(H2,54,56)(H,62,63)/p+1
• InChIKey: NENFUPPSKWXASO-UHFFFAOYSA-O
• XLogP: 3.75
• TPSA: 306.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.02
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[2-[4-[7-[[7-[(2-amino-4-pyridinyl)methyl]-4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[1-(3-ethyl-5-hydroxyphenyl)cyclopentyl]oxy-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium?

The IUPAC name of [5-[2-[4-[7-[[7-[(2-amino-4-pyridinyl)methyl]-4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[1-(3-ethyl-5-hydroxyphenyl)cyclopentyl]oxy-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium (CID 163124929) is [5-[2-[4-[7-[[7-[(2-amino-4-pyridinyl)methyl]-4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[1-(3-ethyl-5-hydroxyphenyl)cyclopentyl]oxy-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium.

What is the SMILES notation for [5-[2-[4-[7-[[7-[(2-amino-4-pyridinyl)methyl]-4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[1-(3-ethyl-5-hydroxyphenyl)cyclopentyl]oxy-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium?

The canonical SMILES for [5-[2-[4-[7-[[7-[(2-amino-4-pyridinyl)methyl]-4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[1-(3-ethyl-5-hydroxyphenyl)cyclopentyl]oxy-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium is CCc1cc(O)cc(C2(Oc3c(OC4OC(C(=O)O)C5(O)C(C6=NC=NC6)C(Cc6ccnc(N)c6)=CC4(O)C5O)cc4c(c3O)C(O)=CC(c3ccc(OCCC5=NC(=[NH2+])C=C5)cc3)O4)CCCC2)c1.

What is the InChIKey of [5-[2-[4-[7-[[7-[(2-amino-4-pyridinyl)methyl]-4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[1-(3-ethyl-5-hydroxyphenyl)cyclopentyl]oxy-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium?

The InChIKey is NENFUPPSKWXASO-UHFFFAOYSA-O. The full InChI is InChI=1S/C52H52N6O13/c1-2-27-18-31(21-33(59)19-27)50(13-3-4-14-50)71-45-39(23-38-42(44(45)61)36(60)22-37(68-38)29-5-8-34(9-6-29)67-16-12-32-7-10-40(53)58-32)69-49-51(65)24-30(17-28-11-15-56-41(54)20-28)43(35-25-55-26-57-35)52(66,48(51)64)46(70-49)47(62)63/h5-11,15,18-24,26,37,43,46,48-49,53,59-61,64-66H,2-4,12-14,16-17,25H2,1H3,(H2,54,56)(H,62,63)/p+1.

What are the key properties of [5-[2-[4-[7-[[7-[(2-amino-4-pyridinyl)methyl]-4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[1-(3-ethyl-5-hydroxyphenyl)cyclopentyl]oxy-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium?

[5-[2-[4-[7-[[7-[(2-amino-4-pyridinyl)methyl]-4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[1-(3-ethyl-5-hydroxyphenyl)cyclopentyl]oxy-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium has a molecular weight of 970.02 g/mol, XLogP of 3.75, 15 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[4-[7-[[7-[(2-amino-4-pyridinyl)methyl]-4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[1-(3-ethyl-5-hydroxyphenyl)cyclopentyl]oxy-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium is sourced from PubChem (CID 163124929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).