3-[(E)-2-[(2S,3R,4S)-3-(cyclohexylidenemethyl)-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid

C32H47N4O12+ — CID 163155795

About 3-[(E)-2-[(2S,3R,4S)-3-(cyclohexylidenemethyl)-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid

3-[(E)-2-[(2S,3R,4S)-3-(cyclohexylidenemethyl)-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid (PubChem CID 163155795) has the molecular formula C32H47N4O12+ and a molecular weight of 679.74 g/mol. Its IUPAC name is 3-[(E)-2-[(2S,3R,4S)-3-(cyclohexylidenemethyl)-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(E)-2-[(2S,3R,4S)-3-(cyclohexylidenemethyl)-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid
• PubChem CID: 163155795
• Molecular Formula: C32H47N4O12+
• Molecular Weight: 679.74 g/mol
• Exact Mass: 679.32
• IUPAC Name: 3-[(E)-2-[(2S,3R,4S)-3-(cyclohexylidenemethyl)-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid
• SMILES: C/N=C(\N)NC1=C(/C=C/[C@@H]2C(C(=O)OC)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2C=C2CCCCC2)C[NH+](CCO)C=C1C(=O)O
• InChI: InChI=1S/C32H46N4O12/c1-34-32(33)35-24-18(13-36(10-11-37)14-21(24)28(42)43)8-9-19-20(12-17-6-4-3-5-7-17)30(46-16-22(19)29(44)45-2)48-31-27(41)26(40)25(39)23(15-38)47-31/h8-9,12,14,16,19-20,23,25-27,30-31,37-41H,3-7,10-11,13,15H2,1-2H3,(H,42,43)(H3,33,34,35)/p+1/b9-8+/t19-,20+,23+,25+,26-,27+,30-,31-/m0/s1
• InChIKey: PAZQFCJPWQKPLR-QOOKNFCMSA-O
• XLogP: -2.46
• TPSA: 247.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	679.74
LogP ≤ 5	-2.46
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-(cyclohexylidenemethyl)-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid?

The IUPAC name of 3-[(E)-2-[(2S,3R,4S)-3-(cyclohexylidenemethyl)-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid (CID 163155795) is 3-[(E)-2-[(2S,3R,4S)-3-(cyclohexylidenemethyl)-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid.

What is the SMILES notation for 3-[(E)-2-[(2S,3R,4S)-3-(cyclohexylidenemethyl)-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid?

The canonical SMILES for 3-[(E)-2-[(2S,3R,4S)-3-(cyclohexylidenemethyl)-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid is C/N=C(\N)NC1=C(/C=C/[C@@H]2C(C(=O)OC)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2C=C2CCCCC2)C[NH+](CCO)C=C1C(=O)O.

What is the InChIKey of 3-[(E)-2-[(2S,3R,4S)-3-(cyclohexylidenemethyl)-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid?

The InChIKey is PAZQFCJPWQKPLR-QOOKNFCMSA-O. The full InChI is InChI=1S/C32H46N4O12/c1-34-32(33)35-24-18(13-36(10-11-37)14-21(24)28(42)43)8-9-19-20(12-17-6-4-3-5-7-17)30(46-16-22(19)29(44)45-2)48-31-27(41)26(40)25(39)23(15-38)47-31/h8-9,12,14,16,19-20,23,25-27,30-31,37-41H,3-7,10-11,13,15H2,1-2H3,(H,42,43)(H3,33,34,35)/p+1/b9-8+/t19-,20+,23+,25+,26-,27+,30-,31-/m0/s1.

What are the key properties of 3-[(E)-2-[(2S,3R,4S)-3-(cyclohexylidenemethyl)-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid?

3-[(E)-2-[(2S,3R,4S)-3-(cyclohexylidenemethyl)-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid has a molecular weight of 679.74 g/mol, XLogP of -2.46, 11 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-2-[(2S,3R,4S)-3-(cyclohexylidenemethyl)-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid is sourced from PubChem (CID 163155795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).