3-[[4-(1,4-dihydroxybutyl)-3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid

C48H54N3O17+ — CID 163118708

About 3-[[4-(1,4-dihydroxybutyl)-3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid

3-[[4-(1,4-dihydroxybutyl)-3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid (PubChem CID 163118708) has the molecular formula C48H54N3O17+ and a molecular weight of 944.96 g/mol. Its IUPAC name is 3-[[4-(1,4-dihydroxybutyl)-3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-(1,4-dihydroxybutyl)-3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid
• PubChem CID: 163118708
• Molecular Formula: C48H54N3O17+
• Molecular Weight: 944.96 g/mol
• Exact Mass: 944.34
• IUPAC Name: 3-[[4-(1,4-dihydroxybutyl)-3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid
• SMILES: Cc1cc(CCCCO)cc(C2=C3N=CC=C3C[NH+]2OC2C(Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)OC(C(O)OC(=O)C(NCCC=O)C(=O)O)C(O)C2(O)C(O)CCCO)c1
• InChI: InChI=1S/C48H53N3O17/c1-26-20-27(6-2-3-17-52)22-30(21-26)39-37-29(14-16-50-37)24-51(39)68-43-47(65-32-12-13-33-35(23-32)64-25-34(40(33)57)28-8-10-31(55)11-9-28)66-41(42(58)48(43,63)36(56)7-4-18-53)46(62)67-45(61)38(44(59)60)49-15-5-19-54/h8-14,16,19-23,25,36,38,41-43,46-47,49,52-53,55-56,58,62-63H,2-7,15,17-18,24H2,1H3,(H,59,60)/p+1
• InChIKey: ASXISTBPYRLDJP-UHFFFAOYSA-O
• XLogP: 0.19
• TPSA: 309.01 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.96
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,4-dihydroxybutyl)-3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid?

The IUPAC name of 3-[[4-(1,4-dihydroxybutyl)-3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid (CID 163118708) is 3-[[4-(1,4-dihydroxybutyl)-3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid.

What is the SMILES notation for 3-[[4-(1,4-dihydroxybutyl)-3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid?

The canonical SMILES for 3-[[4-(1,4-dihydroxybutyl)-3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid is Cc1cc(CCCCO)cc(C2=C3N=CC=C3C[NH+]2OC2C(Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)OC(C(O)OC(=O)C(NCCC=O)C(=O)O)C(O)C2(O)C(O)CCCO)c1.

What is the InChIKey of 3-[[4-(1,4-dihydroxybutyl)-3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid?

The InChIKey is ASXISTBPYRLDJP-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H53N3O17/c1-26-20-27(6-2-3-17-52)22-30(21-26)39-37-29(14-16-50-37)24-51(39)68-43-47(65-32-12-13-33-35(23-32)64-25-34(40(33)57)28-8-10-31(55)11-9-28)66-41(42(58)48(43,63)36(56)7-4-18-53)46(62)67-45(61)38(44(59)60)49-15-5-19-54/h8-14,16,19-23,25,36,38,41-43,46-47,49,52-53,55-56,58,62-63H,2-7,15,17-18,24H2,1H3,(H,59,60)/p+1.

What are the key properties of 3-[[4-(1,4-dihydroxybutyl)-3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid?

3-[[4-(1,4-dihydroxybutyl)-3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid has a molecular weight of 944.96 g/mol, XLogP of 0.19, 22 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(1,4-dihydroxybutyl)-3,4-dihydroxy-5-[[6-[3-(4-hydroxybutyl)-5-methylphenyl]-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]oxy]-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid is sourced from PubChem (CID 163118708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).