(2S,3R,4S)-4-[(E)-2-[1-(3-carboxypropyl)-2H-pyridin-5-yl]ethenyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid

C25H33NO11 — CID 163145376

About (2S,3R,4S)-4-[(E)-2-[1-(3-carboxypropyl)-2H-pyridin-5-yl]ethenyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid

(2S,3R,4S)-4-[(E)-2-[1-(3-carboxypropyl)-2H-pyridin-5-yl]ethenyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid (PubChem CID 163145376) has the molecular formula C25H33NO11 and a molecular weight of 523.54 g/mol. Its IUPAC name is (2S,3R,4S)-4-[(E)-2-[1-(3-carboxypropyl)-2H-pyridin-5-yl]ethenyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S)-4-[(E)-2-[1-(3-carboxypropyl)-2H-pyridin-5-yl]ethenyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid
• PubChem CID: 163145376
• Molecular Formula: C25H33NO11
• Molecular Weight: 523.54 g/mol
• Exact Mass: 523.21
• IUPAC Name: (2S,3R,4S)-4-[(E)-2-[1-(3-carboxypropyl)-2H-pyridin-5-yl]ethenyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid
• SMILES: C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@H]1/C=C/C1=CN(CCCC(=O)O)CC=C1
• InChI: InChI=1S/C25H33NO11/c1-2-15-16(8-7-14-5-3-9-26(11-14)10-4-6-19(28)29)17(23(33)34)13-35-24(15)37-25-22(32)21(31)20(30)18(12-27)36-25/h2-3,5,7-8,11,13,15-16,18,20-22,24-25,27,30-32H,1,4,6,9-10,12H2,(H,28,29)(H,33,34)/b8-7+/t15-,16+,18-,20-,21+,22-,24+,25+/m1/s1
• InChIKey: LJGCHZNVKQOUJE-NOMYRAODSA-N
• XLogP: -0.28
• TPSA: 186.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.54
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-[(E)-2-[1-(3-carboxypropyl)-2H-pyridin-5-yl]ethenyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid?

The IUPAC name of (2S,3R,4S)-4-[(E)-2-[1-(3-carboxypropyl)-2H-pyridin-5-yl]ethenyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid (CID 163145376) is (2S,3R,4S)-4-[(E)-2-[1-(3-carboxypropyl)-2H-pyridin-5-yl]ethenyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid.

What is the SMILES notation for (2S,3R,4S)-4-[(E)-2-[1-(3-carboxypropyl)-2H-pyridin-5-yl]ethenyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid?

The canonical SMILES for (2S,3R,4S)-4-[(E)-2-[1-(3-carboxypropyl)-2H-pyridin-5-yl]ethenyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid is C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@H]1/C=C/C1=CN(CCCC(=O)O)CC=C1.

What is the InChIKey of (2S,3R,4S)-4-[(E)-2-[1-(3-carboxypropyl)-2H-pyridin-5-yl]ethenyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid?

The InChIKey is LJGCHZNVKQOUJE-NOMYRAODSA-N. The full InChI is InChI=1S/C25H33NO11/c1-2-15-16(8-7-14-5-3-9-26(11-14)10-4-6-19(28)29)17(23(33)34)13-35-24(15)37-25-22(32)21(31)20(30)18(12-27)36-25/h2-3,5,7-8,11,13,15-16,18,20-22,24-25,27,30-32H,1,4,6,9-10,12H2,(H,28,29)(H,33,34)/b8-7+/t15-,16+,18-,20-,21+,22-,24+,25+/m1/s1.

What are the key properties of (2S,3R,4S)-4-[(E)-2-[1-(3-carboxypropyl)-2H-pyridin-5-yl]ethenyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid?

(2S,3R,4S)-4-[(E)-2-[1-(3-carboxypropyl)-2H-pyridin-5-yl]ethenyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid has a molecular weight of 523.54 g/mol, XLogP of -0.28, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S)-4-[(E)-2-[1-(3-carboxypropyl)-2H-pyridin-5-yl]ethenyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid is sourced from PubChem (CID 163145376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).