3-[[(2S,3R,4R,5S,6R)-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]methoxy]-3-oxopropanoic acid

C38H34N2O12 — CID 163117216

About 3-[[(2S,3R,4R,5S,6R)-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]methoxy]-3-oxopropanoic acid

3-[[(2S,3R,4R,5S,6R)-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]methoxy]-3-oxopropanoic acid (PubChem CID 163117216) has the molecular formula C38H34N2O12 and a molecular weight of 710.69 g/mol. Its IUPAC name is 3-[[(2S,3R,4R,5S,6R)-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]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S,3R,4R,5S,6R)-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]methoxy]-3-oxopropanoic acid
• PubChem CID: 163117216
• Molecular Formula: C38H34N2O12
• Molecular Weight: 710.69 g/mol
• Exact Mass: 710.21
• IUPAC Name: 3-[[(2S,3R,4R,5S,6R)-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]methoxy]-3-oxopropanoic acid
• SMILES: Cc1cc(C)cc(-c2c3[nH]ccc3cn2O[C@@H]2[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@@H](COC(=O)CC(=O)O)[C@H](O)[C@H]2O)c1
• InChI: InChI=1S/C38H34N2O12/c1-19-11-20(2)13-23(12-19)33-32-22(9-10-39-32)16-40(33)52-37-36(47)35(46)29(18-49-31(44)15-30(42)43)51-38(37)50-25-7-8-26-28(14-25)48-17-27(34(26)45)21-3-5-24(41)6-4-21/h3-14,16-17,29,35-39,41,46-47H,15,18H2,1-2H3,(H,42,43)/t29-,35-,36+,37-,38-/m0/s1
• InChIKey: AFUSWYAVNCSWGK-SOGAMQSRSA-N
• XLogP: 4.07
• TPSA: 202.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.69
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3R,4R,5S,6R)-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]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[(2S,3R,4R,5S,6R)-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]methoxy]-3-oxopropanoic acid (CID 163117216) is 3-[[(2S,3R,4R,5S,6R)-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]methoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[(2S,3R,4R,5S,6R)-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]methoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[(2S,3R,4R,5S,6R)-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]methoxy]-3-oxopropanoic acid is Cc1cc(C)cc(-c2c3[nH]ccc3cn2O[C@@H]2[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@@H](COC(=O)CC(=O)O)[C@H](O)[C@H]2O)c1.

What is the InChIKey of 3-[[(2S,3R,4R,5S,6R)-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]methoxy]-3-oxopropanoic acid?

The InChIKey is AFUSWYAVNCSWGK-SOGAMQSRSA-N. The full InChI is InChI=1S/C38H34N2O12/c1-19-11-20(2)13-23(12-19)33-32-22(9-10-39-32)16-40(33)52-37-36(47)35(46)29(18-49-31(44)15-30(42)43)51-38(37)50-25-7-8-26-28(14-25)48-17-27(34(26)45)21-3-5-24(41)6-4-21/h3-14,16-17,29,35-39,41,46-47H,15,18H2,1-2H3,(H,42,43)/t29-,35-,36+,37-,38-/m0/s1.

What are the key properties of 3-[[(2S,3R,4R,5S,6R)-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]methoxy]-3-oxopropanoic acid?

3-[[(2S,3R,4R,5S,6R)-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]methoxy]-3-oxopropanoic acid has a molecular weight of 710.69 g/mol, XLogP of 4.07, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,3R,4R,5S,6R)-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]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 163117216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).