5-[2-[5-carboxy-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(1-carboxy-3-methylbutyl)-2H-pyridine-3-carboxylic acid

C28H37NO13 — CID 163138369

About 5-[2-[5-carboxy-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(1-carboxy-3-methylbutyl)-2H-pyridine-3-carboxylic acid

5-[2-[5-carboxy-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(1-carboxy-3-methylbutyl)-2H-pyridine-3-carboxylic acid (PubChem CID 163138369) has the molecular formula C28H37NO13 and a molecular weight of 595.60 g/mol. Its IUPAC name is 5-[2-[5-carboxy-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(1-carboxy-3-methylbutyl)-2H-pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[5-carboxy-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(1-carboxy-3-methylbutyl)-2H-pyridine-3-carboxylic acid
• PubChem CID: 163138369
• Molecular Formula: C28H37NO13
• Molecular Weight: 595.60 g/mol
• Exact Mass: 595.23
• IUPAC Name: 5-[2-[5-carboxy-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(1-carboxy-3-methylbutyl)-2H-pyridine-3-carboxylic acid
• SMILES: C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1C=CC1=CN(C(CC(C)C)C(=O)O)CC(C(=O)O)=C1
• InChI: InChI=1S/C28H37NO13/c1-4-16-17(6-5-14-8-15(24(34)35)10-29(9-14)19(26(38)39)7-13(2)3)18(25(36)37)12-40-27(16)42-28-23(33)22(32)21(31)20(11-30)41-28/h4-6,8-9,12-13,16-17,19-23,27-28,30-33H,1,7,10-11H2,2-3H3,(H,34,35)(H,36,37)(H,38,39)
• InChIKey: IVPJLVYFNAWRSJ-UHFFFAOYSA-N
• XLogP: -0.19
• TPSA: 223.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	595.60
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-carboxy-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(1-carboxy-3-methylbutyl)-2H-pyridine-3-carboxylic acid?

The IUPAC name of 5-[2-[5-carboxy-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(1-carboxy-3-methylbutyl)-2H-pyridine-3-carboxylic acid (CID 163138369) is 5-[2-[5-carboxy-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(1-carboxy-3-methylbutyl)-2H-pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[2-[5-carboxy-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(1-carboxy-3-methylbutyl)-2H-pyridine-3-carboxylic acid?

The canonical SMILES for 5-[2-[5-carboxy-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(1-carboxy-3-methylbutyl)-2H-pyridine-3-carboxylic acid is C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1C=CC1=CN(C(CC(C)C)C(=O)O)CC(C(=O)O)=C1.

What is the InChIKey of 5-[2-[5-carboxy-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(1-carboxy-3-methylbutyl)-2H-pyridine-3-carboxylic acid?

The InChIKey is IVPJLVYFNAWRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO13/c1-4-16-17(6-5-14-8-15(24(34)35)10-29(9-14)19(26(38)39)7-13(2)3)18(25(36)37)12-40-27(16)42-28-23(33)22(32)21(31)20(11-30)41-28/h4-6,8-9,12-13,16-17,19-23,27-28,30-33H,1,7,10-11H2,2-3H3,(H,34,35)(H,36,37)(H,38,39).

What are the key properties of 5-[2-[5-carboxy-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(1-carboxy-3-methylbutyl)-2H-pyridine-3-carboxylic acid?

5-[2-[5-carboxy-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(1-carboxy-3-methylbutyl)-2H-pyridine-3-carboxylic acid has a molecular weight of 595.60 g/mol, XLogP of -0.19, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-carboxy-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(1-carboxy-3-methylbutyl)-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 163138369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).