5-[(E)-2-[(2S,3R,4R)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-2-[(2S,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-3-carboxylic acid

C27H39N4O14+ — CID 163125416

About 5-[(E)-2-[(2S,3R,4R)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-2-[(2S,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-3-carboxylic acid

5-[(E)-2-[(2S,3R,4R)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-2-[(2S,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-3-carboxylic acid (PubChem CID 163125416) has the molecular formula C27H39N4O14+ and a molecular weight of 643.62 g/mol. Its IUPAC name is 5-[(E)-2-[(2S,3R,4R)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-2-[(2S,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(E)-2-[(2S,3R,4R)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-2-[(2S,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-3-carboxylic acid
• PubChem CID: 163125416
• Molecular Formula: C27H39N4O14+
• Molecular Weight: 643.62 g/mol
• Exact Mass: 643.25
• IUPAC Name: 5-[(E)-2-[(2S,3R,4R)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-2-[(2S,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-3-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]2O)OC=C(C(=O)OC)[C@@]1(O)/C=C/C1=C[NH+](CCO)CC(C(=O)O)=C1N/C(N)=N/C
• InChI: InChI=1S/C27H38N4O14/c1-4-15-23(45-24-20(35)27(40,41)19(34)17(11-33)44-24)43-12-16(22(38)42-3)26(15,39)6-5-13-9-31(7-8-32)10-14(21(36)37)18(13)30-25(28)29-2/h4-6,9,12,15,17,19-20,23-24,32-35,39-41H,1,7-8,10-11H2,2-3H3,(H,36,37)(H3,28,29,30)/p+1/b6-5+/t15-,17+,19+,20-,23-,24-,26+/m0/s1
• InChIKey: DCNHKGOHKRPELW-CFAHAHEOSA-O
• XLogP: -5.73
• TPSA: 287.75 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	643.62
LogP ≤ 5	-5.73
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 5-[(E)-2-[(2S,3R,4R)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-2-[(2S,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-3-carboxylic acid?

The IUPAC name of 5-[(E)-2-[(2S,3R,4R)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-2-[(2S,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-3-carboxylic acid (CID 163125416) is 5-[(E)-2-[(2S,3R,4R)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-2-[(2S,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-3-carboxylic acid.

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

The canonical SMILES for 5-[(E)-2-[(2S,3R,4R)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-2-[(2S,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-3-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]2O)OC=C(C(=O)OC)[C@@]1(O)/C=C/C1=C[NH+](CCO)CC(C(=O)O)=C1N/C(N)=N/C.

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

The InChIKey is DCNHKGOHKRPELW-CFAHAHEOSA-O. The full InChI is InChI=1S/C27H38N4O14/c1-4-15-23(45-24-20(35)27(40,41)19(34)17(11-33)44-24)43-12-16(22(38)42-3)26(15,39)6-5-13-9-31(7-8-32)10-14(21(36)37)18(13)30-25(28)29-2/h4-6,9,12,15,17,19-20,23-24,32-35,39-41H,1,7-8,10-11H2,2-3H3,(H,36,37)(H3,28,29,30)/p+1/b6-5+/t15-,17+,19+,20-,23-,24-,26+/m0/s1.

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

5-[(E)-2-[(2S,3R,4R)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-2-[(2S,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-3-carboxylic acid has a molecular weight of 643.62 g/mol, XLogP of -5.73, 11 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-2-[(2S,3R,4R)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-2-[(2S,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 163125416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).