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

C40H37N4O13+ — CID 163182951

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

[5-[2-[4-[7-[[4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-4,5-dihydroxy-6-[(3-hydroxyphenyl)methoxy]-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium (PubChem CID 163182951) has the molecular formula C40H37N4O13+ and a molecular weight of 781.75 g/mol. Its IUPAC name is [5-[2-[4-[7-[[4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-4,5-dihydroxy-6-[(3-hydroxyphenyl)methoxy]-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium.

Molecular Properties

• Compound Name: [5-[2-[4-[7-[[4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-4,5-dihydroxy-6-[(3-hydroxyphenyl)methoxy]-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium
• PubChem CID: 163182951
• Molecular Formula: C40H37N4O13+
• Molecular Weight: 781.75 g/mol
• Exact Mass: 781.24
• IUPAC Name: [5-[2-[4-[7-[[4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-4,5-dihydroxy-6-[(3-hydroxyphenyl)methoxy]-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium
• SMILES: [NH2+]=C1C=CC(CCOc2ccc(C3C=C(O)c4c(cc(OC5OC(C(=O)O)C6(O)C(C7=NC=NC7)C=CC5(O)C6O)c(OCc5cccc(O)c5)c4O)O3)cc2)=N1
• InChI: InChI=1S/C40H36N4O13/c41-31-9-6-22(44-31)11-13-53-24-7-4-21(5-8-24)28-15-27(46)32-29(55-28)16-30(34(33(32)47)54-18-20-2-1-3-23(45)14-20)56-38-39(51)12-10-25(26-17-42-19-43-26)40(52,37(39)50)35(57-38)36(48)49/h1-10,12,14-16,19,25,28,35,37-38,41,45-47,50-52H,11,13,17-18H2,(H,48,49)/p+1
• InChIKey: VDRLGHNUNFJZLA-UHFFFAOYSA-O
• XLogP: 1.33
• TPSA: 267.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.75
LogP ≤ 5	1.33
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-[[4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-4,5-dihydroxy-6-[(3-hydroxyphenyl)methoxy]-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium?

The IUPAC name of [5-[2-[4-[7-[[4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-4,5-dihydroxy-6-[(3-hydroxyphenyl)methoxy]-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium (CID 163182951) is [5-[2-[4-[7-[[4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-4,5-dihydroxy-6-[(3-hydroxyphenyl)methoxy]-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium.

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

The canonical SMILES for [5-[2-[4-[7-[[4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-4,5-dihydroxy-6-[(3-hydroxyphenyl)methoxy]-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium is [NH2+]=C1C=CC(CCOc2ccc(C3C=C(O)c4c(cc(OC5OC(C(=O)O)C6(O)C(C7=NC=NC7)C=CC5(O)C6O)c(OCc5cccc(O)c5)c4O)O3)cc2)=N1.

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

The InChIKey is VDRLGHNUNFJZLA-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H36N4O13/c41-31-9-6-22(44-31)11-13-53-24-7-4-21(5-8-24)28-15-27(46)32-29(55-28)16-30(34(33(32)47)54-18-20-2-1-3-23(45)14-20)56-38-39(51)12-10-25(26-17-42-19-43-26)40(52,37(39)50)35(57-38)36(48)49/h1-10,12,14-16,19,25,28,35,37-38,41,45-47,50-52H,11,13,17-18H2,(H,48,49)/p+1.

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

[5-[2-[4-[7-[[4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-4,5-dihydroxy-6-[(3-hydroxyphenyl)methoxy]-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium has a molecular weight of 781.75 g/mol, XLogP of 1.33, 12 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[4-[7-[[4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-4,5-dihydroxy-6-[(3-hydroxyphenyl)methoxy]-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium is sourced from PubChem (CID 163182951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).