5-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[3,4,4,5-tetrahydroxy-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-3-carboxylic acid

C32H47N4O13+ — CID 163134798

About 5-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[3,4,4,5-tetrahydroxy-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-3-carboxylic acid

5-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[3,4,4,5-tetrahydroxy-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-3-carboxylic acid (PubChem CID 163134798) has the molecular formula C32H47N4O13+ and a molecular weight of 695.74 g/mol. Its IUPAC name is 5-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[3,4,4,5-tetrahydroxy-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-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[3,4,4,5-tetrahydroxy-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-3-carboxylic acid
• PubChem CID: 163134798
• Molecular Formula: C32H47N4O13+
• Molecular Weight: 695.74 g/mol
• Exact Mass: 695.31
• IUPAC Name: 5-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[3,4,4,5-tetrahydroxy-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-3-carboxylic acid
• SMILES: C=CC1C(OC2OC(CO)C(O)C(O)(O)C2O)OC=C(C(=O)OC2CCCCC2)C1C=CC1=C[NH+](CCO)CC(C(=O)O)=C1N/C(N)=N/C
• InChI: InChI=1S/C32H46N4O13/c1-3-19-20(10-9-17-13-36(11-12-37)14-21(27(41)42)24(17)35-31(33)34-2)22(28(43)47-18-7-5-4-6-8-18)16-46-29(19)49-30-26(40)32(44,45)25(39)23(15-38)48-30/h3,9-10,13,16,18-20,23,25-26,29-30,37-40,44-45H,1,4-8,11-12,14-15H2,2H3,(H,41,42)(H3,33,34,35)/p+1
• InChIKey: HNMXPLPXVHNZSZ-UHFFFAOYSA-O
• XLogP: -3.14
• TPSA: 267.52 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	695.74
LogP ≤ 5	-3.14
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

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-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[3,4,4,5-tetrahydroxy-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-3-carboxylic acid?

The IUPAC name of 5-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[3,4,4,5-tetrahydroxy-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-3-carboxylic acid (CID 163134798) is 5-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[3,4,4,5-tetrahydroxy-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-3-carboxylic acid.

What is the SMILES notation for 5-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[3,4,4,5-tetrahydroxy-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-3-carboxylic acid?

The canonical SMILES for 5-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[3,4,4,5-tetrahydroxy-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-3-carboxylic acid is C=CC1C(OC2OC(CO)C(O)C(O)(O)C2O)OC=C(C(=O)OC2CCCCC2)C1C=CC1=C[NH+](CCO)CC(C(=O)O)=C1N/C(N)=N/C.

What is the InChIKey of 5-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[3,4,4,5-tetrahydroxy-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-3-carboxylic acid?

The InChIKey is HNMXPLPXVHNZSZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H46N4O13/c1-3-19-20(10-9-17-13-36(11-12-37)14-21(27(41)42)24(17)35-31(33)34-2)22(28(43)47-18-7-5-4-6-8-18)16-46-29(19)49-30-26(40)32(44,45)25(39)23(15-38)48-30/h3,9-10,13,16,18-20,23,25-26,29-30,37-40,44-45H,1,4-8,11-12,14-15H2,2H3,(H,41,42)(H3,33,34,35)/p+1.

What are the key properties of 5-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[3,4,4,5-tetrahydroxy-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-3-carboxylic acid?

5-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[3,4,4,5-tetrahydroxy-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-3-carboxylic acid has a molecular weight of 695.74 g/mol, XLogP of -3.14, 12 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[3,4,4,5-tetrahydroxy-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-3-carboxylic acid is sourced from PubChem (CID 163134798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).