3-[1-[5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]-2-[2-hydroxy-3-(hydroxymethyl)piperidin-2-yl]-3-oxopropanoic acid

C45H47N3O16 — CID 163117569

About 3-[1-[5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]-2-[2-hydroxy-3-(hydroxymethyl)piperidin-2-yl]-3-oxopropanoic acid

3-[1-[5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]-2-[2-hydroxy-3-(hydroxymethyl)piperidin-2-yl]-3-oxopropanoic acid (PubChem CID 163117569) has the molecular formula C45H47N3O16 and a molecular weight of 885.88 g/mol. Its IUPAC name is 3-[1-[5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]-2-[2-hydroxy-3-(hydroxymethyl)piperidin-2-yl]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[1-[5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]-2-[2-hydroxy-3-(hydroxymethyl)piperidin-2-yl]-3-oxopropanoic acid
• PubChem CID: 163117569
• Molecular Formula: C45H47N3O16
• Molecular Weight: 885.88 g/mol
• Exact Mass: 885.30
• IUPAC Name: 3-[1-[5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]-2-[2-hydroxy-3-(hydroxymethyl)piperidin-2-yl]-3-oxopropanoic acid
• SMILES: Cc1cc(C)cc(-c2c3[nH]ccc3cn2OC2C(Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)OC(C(O)(CO)OC(=O)C(C(=O)O)C3(O)NCCCC3CO)C(O)C2O)c1
• InChI: InChI=1S/C45H47N3O16/c1-22-14-23(2)16-26(15-22)35-34-25(11-13-46-34)18-48(35)64-39-37(53)38(54)40(44(58,21-50)63-42(57)33(41(55)56)45(59)27(19-49)4-3-12-47-45)62-43(39)61-29-9-10-30-32(17-29)60-20-31(36(30)52)24-5-7-28(51)8-6-24/h5-11,13-18,20,27,33,37-40,43,46-47,49-51,53-54,58-59H,3-4,12,19,21H2,1-2H3,(H,55,56)
• InChIKey: AIZYROUYQPKJHY-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 295.86 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.88
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'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-[1-[5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]-2-[2-hydroxy-3-(hydroxymethyl)piperidin-2-yl]-3-oxopropanoic acid?

The IUPAC name of 3-[1-[5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]-2-[2-hydroxy-3-(hydroxymethyl)piperidin-2-yl]-3-oxopropanoic acid (CID 163117569) is 3-[1-[5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]-2-[2-hydroxy-3-(hydroxymethyl)piperidin-2-yl]-3-oxopropanoic acid.

What is the SMILES notation for 3-[1-[5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]-2-[2-hydroxy-3-(hydroxymethyl)piperidin-2-yl]-3-oxopropanoic acid?

The canonical SMILES for 3-[1-[5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]-2-[2-hydroxy-3-(hydroxymethyl)piperidin-2-yl]-3-oxopropanoic acid is Cc1cc(C)cc(-c2c3[nH]ccc3cn2OC2C(Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)OC(C(O)(CO)OC(=O)C(C(=O)O)C3(O)NCCCC3CO)C(O)C2O)c1.

What is the InChIKey of 3-[1-[5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]-2-[2-hydroxy-3-(hydroxymethyl)piperidin-2-yl]-3-oxopropanoic acid?

The InChIKey is AIZYROUYQPKJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47N3O16/c1-22-14-23(2)16-26(15-22)35-34-25(11-13-46-34)18-48(35)64-39-37(53)38(54)40(44(58,21-50)63-42(57)33(41(55)56)45(59)27(19-49)4-3-12-47-45)62-43(39)61-29-9-10-30-32(17-29)60-20-31(36(30)52)24-5-7-28(51)8-6-24/h5-11,13-18,20,27,33,37-40,43,46-47,49-51,53-54,58-59H,3-4,12,19,21H2,1-2H3,(H,55,56).

What are the key properties of 3-[1-[5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]-2-[2-hydroxy-3-(hydroxymethyl)piperidin-2-yl]-3-oxopropanoic acid?

3-[1-[5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]-2-[2-hydroxy-3-(hydroxymethyl)piperidin-2-yl]-3-oxopropanoic acid has a molecular weight of 885.88 g/mol, XLogP of 1.66, 13 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-1,2-dihydroxyethoxy]-2-[2-hydroxy-3-(hydroxymethyl)piperidin-2-yl]-3-oxopropanoic acid is sourced from PubChem (CID 163117569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).