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

C27H37NO13 — CID 163166693

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

3-[(E)-2-[(2S,3R,4S)-3-ethenyl-2-[(2S,3S,5R,6R)-3-ethoxy-4,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid (PubChem CID 163166693) has the molecular formula C27H37NO13 and a molecular weight of 583.59 g/mol. Its IUPAC name is 3-[(E)-2-[(2S,3R,4S)-3-ethenyl-2-[(2S,3S,5R,6R)-3-ethoxy-4,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(E)-2-[(2S,3R,4S)-3-ethenyl-2-[(2S,3S,5R,6R)-3-ethoxy-4,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid
• PubChem CID: 163166693
• Molecular Formula: C27H37NO13
• Molecular Weight: 583.59 g/mol
• Exact Mass: 583.23
• IUPAC Name: 3-[(E)-2-[(2S,3R,4S)-3-ethenyl-2-[(2S,3S,5R,6R)-3-ethoxy-4,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid
• SMILES: C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)C(O)(O)[C@H]2OCC)OC=C(C(=O)OC)[C@H]1/C=C/C1=CC(C(=O)O)=CN(CCO)C1
• InChI: InChI=1S/C27H37NO13/c1-4-17-18(7-6-15-10-16(23(32)33)12-28(11-15)8-9-29)19(24(34)37-3)14-39-25(17)41-26-22(38-5-2)27(35,36)21(31)20(13-30)40-26/h4,6-7,10,12,14,17-18,20-22,25-26,29-31,35-36H,1,5,8-9,11,13H2,2-3H3,(H,32,33)/b7-6+/t17-,18+,20-,21-,22+,25+,26+/m1/s1
• InChIKey: SZTYSHVZCZMGQB-JAXCMZLRSA-N
• XLogP: -1.24
• TPSA: 204.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	583.59
LogP ≤ 5	-1.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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-[(E)-2-[(2S,3R,4S)-3-ethenyl-2-[(2S,3S,5R,6R)-3-ethoxy-4,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid?

The IUPAC name of 3-[(E)-2-[(2S,3R,4S)-3-ethenyl-2-[(2S,3S,5R,6R)-3-ethoxy-4,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid (CID 163166693) is 3-[(E)-2-[(2S,3R,4S)-3-ethenyl-2-[(2S,3S,5R,6R)-3-ethoxy-4,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid.

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

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

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

The InChIKey is SZTYSHVZCZMGQB-JAXCMZLRSA-N. The full InChI is InChI=1S/C27H37NO13/c1-4-17-18(7-6-15-10-16(23(32)33)12-28(11-15)8-9-29)19(24(34)37-3)14-39-25(17)41-26-22(38-5-2)27(35,36)21(31)20(13-30)40-26/h4,6-7,10,12,14,17-18,20-22,25-26,29-31,35-36H,1,5,8-9,11,13H2,2-3H3,(H,32,33)/b7-6+/t17-,18+,20-,21-,22+,25+,26+/m1/s1.

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

3-[(E)-2-[(2S,3R,4S)-3-ethenyl-2-[(2S,3S,5R,6R)-3-ethoxy-4,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid has a molecular weight of 583.59 g/mol, XLogP of -1.24, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-2-[(2S,3R,4S)-3-ethenyl-2-[(2S,3S,5R,6R)-3-ethoxy-4,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 163166693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).