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

C44H45N3O14 — CID 163180817

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

3-[[5-[[6-(3,5-dimethylphenyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]-2-[3-(hydroxymethyl)piperidin-2-yl]-3-oxopropanoic acid (PubChem CID 163180817) has the molecular formula C44H45N3O14 and a molecular weight of 839.85 g/mol. Its IUPAC name is 3-[[5-[[6-(3,5-dimethylphenyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]-2-[3-(hydroxymethyl)piperidin-2-yl]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[5-[[6-(3,5-dimethylphenyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]-2-[3-(hydroxymethyl)piperidin-2-yl]-3-oxopropanoic acid
• PubChem CID: 163180817
• Molecular Formula: C44H45N3O14
• Molecular Weight: 839.85 g/mol
• Exact Mass: 839.29
• IUPAC Name: 3-[[5-[[6-(3,5-dimethylphenyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]-2-[3-(hydroxymethyl)piperidin-2-yl]-3-oxopropanoic acid
• SMILES: Cc1cc(C)cc(C2=C3N=CC=C3CN2OC2C(Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)OC(C(O)OC(=O)C(C(=O)O)C3NCCCC3CO)C(O)C2O)c1
• InChI: InChI=1S/C44H45N3O14/c1-21-14-22(2)16-26(15-21)35-34-24(11-13-46-34)18-47(35)61-40-38(52)37(51)39(43(56)60-42(55)32(41(53)54)33-25(19-48)4-3-12-45-33)59-44(40)58-28-9-10-29-31(17-28)57-20-30(36(29)50)23-5-7-27(49)8-6-23/h5-11,13-17,20,25,32-33,37-40,43-45,48-49,51-52,56H,3-4,12,18-19H2,1-2H3,(H,53,54)
• InChIKey: ZAONPKBWNDKHFL-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 250.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.85
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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

The IUPAC name of 3-[[5-[[6-(3,5-dimethylphenyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]-2-[3-(hydroxymethyl)piperidin-2-yl]-3-oxopropanoic acid (CID 163180817) is 3-[[5-[[6-(3,5-dimethylphenyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]-2-[3-(hydroxymethyl)piperidin-2-yl]-3-oxopropanoic acid.

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

The canonical SMILES for 3-[[5-[[6-(3,5-dimethylphenyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]-2-[3-(hydroxymethyl)piperidin-2-yl]-3-oxopropanoic acid is Cc1cc(C)cc(C2=C3N=CC=C3CN2OC2C(Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)OC(C(O)OC(=O)C(C(=O)O)C3NCCCC3CO)C(O)C2O)c1.

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

The InChIKey is ZAONPKBWNDKHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45N3O14/c1-21-14-22(2)16-26(15-21)35-34-24(11-13-46-34)18-47(35)61-40-38(52)37(51)39(43(56)60-42(55)32(41(53)54)33-25(19-48)4-3-12-45-33)59-44(40)58-28-9-10-29-31(17-28)57-20-30(36(29)50)23-5-7-27(49)8-6-23/h5-11,13-17,20,25,32-33,37-40,43-45,48-49,51-52,56H,3-4,12,18-19H2,1-2H3,(H,53,54).

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

3-[[5-[[6-(3,5-dimethylphenyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]-2-[3-(hydroxymethyl)piperidin-2-yl]-3-oxopropanoic acid has a molecular weight of 839.85 g/mol, XLogP of 2.53, 12 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[[6-(3,5-dimethylphenyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]-hydroxymethoxy]-2-[3-(hydroxymethyl)piperidin-2-yl]-3-oxopropanoic acid is sourced from PubChem (CID 163180817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).