[5-[2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-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

C46H47N4O13+ — CID 163117909

About [5-[2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-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-[[(1R,2S,4S,5S,6R,9R)-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 163117909) has the molecular formula C46H47N4O13+ and a molecular weight of 863.90 g/mol. Its IUPAC name is [5-[2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-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-[[(1R,2S,4S,5S,6R,9R)-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: 163117909
• Molecular Formula: C46H47N4O13+
• Molecular Weight: 863.90 g/mol
• Exact Mass: 863.31
• IUPAC Name: [5-[2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-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(O[C@@H]4O[C@H](C(=O)O)[C@]5(O)[C@@H](C6=NC=NC6)C=C[C@@]4(O)[C@@H]5O)cc4c(c3O)C(O)=CC(c3ccc(OCCC5=NC(=[NH2+])C=C5)cc3)O4)CCCC2)c1
• InChI: InChI=1S/C46H46N4O13/c1-2-24-17-26(19-28(51)18-24)44(13-3-4-14-44)63-39-35(61-43-45(57)15-11-30(31-22-48-23-49-31)46(58,42(45)56)40(62-43)41(54)55)21-34-37(38(39)53)32(52)20-33(60-34)25-5-8-29(9-6-25)59-16-12-27-7-10-36(47)50-27/h5-11,15,17-21,23,30,33,40,42-43,47,51-53,56-58H,2-4,12-14,16,22H2,1H3,(H,54,55)/p+1/t30-,33?,40-,42+,43-,45-,46-/m1/s1
• InChIKey: RDTCDRPLFOFNDY-MKRVLDMZSA-O
• XLogP: 3.16
• TPSA: 267.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.90
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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-[[(1R,2S,4S,5S,6R,9R)-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-[[(1R,2S,4S,5S,6R,9R)-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 163117909) is [5-[2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-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-[[(1R,2S,4S,5S,6R,9R)-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-[[(1R,2S,4S,5S,6R,9R)-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(O[C@@H]4O[C@H](C(=O)O)[C@]5(O)[C@@H](C6=NC=NC6)C=C[C@@]4(O)[C@@H]5O)cc4c(c3O)C(O)=CC(c3ccc(OCCC5=NC(=[NH2+])C=C5)cc3)O4)CCCC2)c1.

What is the InChIKey of [5-[2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-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 RDTCDRPLFOFNDY-MKRVLDMZSA-O. The full InChI is InChI=1S/C46H46N4O13/c1-2-24-17-26(19-28(51)18-24)44(13-3-4-14-44)63-39-35(61-43-45(57)15-11-30(31-22-48-23-49-31)46(58,42(45)56)40(62-43)41(54)55)21-34-37(38(39)53)32(52)20-33(60-34)25-5-8-29(9-6-25)59-16-12-27-7-10-36(47)50-27/h5-11,15,17-21,23,30,33,40,42-43,47,51-53,56-58H,2-4,12-14,16,22H2,1H3,(H,54,55)/p+1/t30-,33?,40-,42+,43-,45-,46-/m1/s1.

What are the key properties of [5-[2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-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-[[(1R,2S,4S,5S,6R,9R)-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 863.90 g/mol, XLogP of 3.16, 13 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-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 163117909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).