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

C29H44N5O13+ — CID 163174115

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

5-[(Z)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-3-carboxylic acid (PubChem CID 163174115) has the molecular formula C29H44N5O13+ and a molecular weight of 670.69 g/mol. Its IUPAC name is 5-[(Z)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(Z)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-3-carboxylic acid
• PubChem CID: 163174115
• Molecular Formula: C29H44N5O13+
• Molecular Weight: 670.69 g/mol
• Exact Mass: 670.29
• IUPAC Name: 5-[(Z)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-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]2OCNC)OC=C(C(=O)OC)[C@H]1/C=C\C1=C[NH+](CCO)CC(C(=O)O)=C1N/C(N)=N/C
• InChI: InChI=1S/C29H43N5O13/c1-5-16-17(7-6-15-10-34(8-9-35)11-18(24(38)39)21(15)33-28(30)32-3)19(25(40)43-4)13-44-26(16)47-27-23(45-14-31-2)29(41,42)22(37)20(12-36)46-27/h5-7,10,13,16-17,20,22-23,26-27,31,35-37,41-42H,1,8-9,11-12,14H2,2-4H3,(H,38,39)(H3,30,32,33)/p+1/b7-6-/t16-,17+,20-,22-,23+,26+,27+/m1/s1
• InChIKey: WOCLXZRDHNZUKL-WVOIDJGKSA-O
• XLogP: -4.64
• TPSA: 268.55 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	670.69
LogP ≤ 5	-4.64
H-Bond Donors ≤ 5	10
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-[(Z)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-3-carboxylic acid?

The IUPAC name of 5-[(Z)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-3-carboxylic acid (CID 163174115) is 5-[(Z)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-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-[(Z)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-3-carboxylic acid?

The canonical SMILES for 5-[(Z)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-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]2OCNC)OC=C(C(=O)OC)[C@H]1/C=C\C1=C[NH+](CCO)CC(C(=O)O)=C1N/C(N)=N/C.

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

The InChIKey is WOCLXZRDHNZUKL-WVOIDJGKSA-O. The full InChI is InChI=1S/C29H43N5O13/c1-5-16-17(7-6-15-10-34(8-9-35)11-18(24(38)39)21(15)33-28(30)32-3)19(25(40)43-4)13-44-26(16)47-27-23(45-14-31-2)29(41,42)22(37)20(12-36)46-27/h5-7,10,13,16-17,20,22-23,26-27,31,35-37,41-42H,1,8-9,11-12,14H2,2-4H3,(H,38,39)(H3,30,32,33)/p+1/b7-6-/t16-,17+,20-,22-,23+,26+,27+/m1/s1.

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

5-[(Z)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-3-carboxylic acid has a molecular weight of 670.69 g/mol, XLogP of -4.64, 14 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 163174115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).