3-[2-[3-ethenyl-2-[3-ethoxy-4,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-methoxycarbonyl-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid

C27H37NO14 — CID 163180506

About 3-[2-[3-ethenyl-2-[3-ethoxy-4,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-methoxycarbonyl-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid

3-[2-[3-ethenyl-2-[3-ethoxy-4,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-methoxycarbonyl-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid (PubChem CID 163180506) has the molecular formula C27H37NO14 and a molecular weight of 599.59 g/mol. Its IUPAC name is 3-[2-[3-ethenyl-2-[3-ethoxy-4,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-methoxycarbonyl-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[3-ethenyl-2-[3-ethoxy-4,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-methoxycarbonyl-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid
• PubChem CID: 163180506
• Molecular Formula: C27H37NO14
• Molecular Weight: 599.59 g/mol
• Exact Mass: 599.22
• IUPAC Name: 3-[2-[3-ethenyl-2-[3-ethoxy-4,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-methoxycarbonyl-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid
• SMILES: C=CC1C(OC2OC(CO)C(O)C(O)(O)C2OCC)OC=C(C(=O)OC)C1(O)C=CC1=CC(C(=O)O)=CN(CCO)C1
• InChI: InChI=1S/C27H37NO14/c1-4-17-24(42-25-21(39-5-2)27(36,37)20(31)19(13-30)41-25)40-14-18(23(34)38-3)26(17,35)7-6-15-10-16(22(32)33)12-28(11-15)8-9-29/h4,6-7,10,12,14,17,19-21,24-25,29-31,35-37H,1,5,8-9,11,13H2,2-3H3,(H,32,33)
• InChIKey: YXQUEAFTLTZWFH-UHFFFAOYSA-N
• XLogP: -2.13
• TPSA: 225.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	599.59
LogP ≤ 5	-2.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-ethenyl-2-[3-ethoxy-4,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-methoxycarbonyl-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid?

The IUPAC name of 3-[2-[3-ethenyl-2-[3-ethoxy-4,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-methoxycarbonyl-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid (CID 163180506) is 3-[2-[3-ethenyl-2-[3-ethoxy-4,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-methoxycarbonyl-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid.

What is the SMILES notation for 3-[2-[3-ethenyl-2-[3-ethoxy-4,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-methoxycarbonyl-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid?

The canonical SMILES for 3-[2-[3-ethenyl-2-[3-ethoxy-4,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-methoxycarbonyl-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid is C=CC1C(OC2OC(CO)C(O)C(O)(O)C2OCC)OC=C(C(=O)OC)C1(O)C=CC1=CC(C(=O)O)=CN(CCO)C1.

What is the InChIKey of 3-[2-[3-ethenyl-2-[3-ethoxy-4,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-methoxycarbonyl-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid?

The InChIKey is YXQUEAFTLTZWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO14/c1-4-17-24(42-25-21(39-5-2)27(36,37)20(31)19(13-30)41-25)40-14-18(23(34)38-3)26(17,35)7-6-15-10-16(22(32)33)12-28(11-15)8-9-29/h4,6-7,10,12,14,17,19-21,24-25,29-31,35-37H,1,5,8-9,11,13H2,2-3H3,(H,32,33).

What are the key properties of 3-[2-[3-ethenyl-2-[3-ethoxy-4,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-methoxycarbonyl-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid?

3-[2-[3-ethenyl-2-[3-ethoxy-4,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-methoxycarbonyl-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid has a molecular weight of 599.59 g/mol, XLogP of -2.13, 12 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-ethenyl-2-[3-ethoxy-4,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-methoxycarbonyl-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 163180506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).