3-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid

C34H51N4O13+ — CID 163180102

About 3-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid

3-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid (PubChem CID 163180102) has the molecular formula C34H51N4O13+ and a molecular weight of 723.80 g/mol. Its IUPAC name is 3-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid
• PubChem CID: 163180102
• Molecular Formula: C34H51N4O13+
• Molecular Weight: 723.80 g/mol
• Exact Mass: 723.34
• IUPAC Name: 3-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid
• SMILES: C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC2CCCCC2)C1C=CC1=C(N/C(N)=N/CCCO)C(C(=O)O)=C[NH+](CCO)C1
• InChI: InChI=1S/C34H50N4O13/c1-2-21-22(10-9-19-15-38(12-14-40)16-23(30(45)46)26(19)37-34(35)36-11-6-13-39)24(31(47)49-20-7-4-3-5-8-20)18-48-32(21)51-33-29(44)28(43)27(42)25(17-41)50-33/h2,9-10,16,18,20-22,25,27-29,32-33,39-44H,1,3-8,11-15,17H2,(H,45,46)(H3,35,36,37)/p+1
• InChIKey: YTXLMDIVJOJNAC-UHFFFAOYSA-O
• XLogP: -2.71
• TPSA: 267.52 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	723.80
LogP ≤ 5	-2.71
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 3-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid?

The IUPAC name of 3-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid (CID 163180102) is 3-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid.

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

The canonical SMILES for 3-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid is C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC2CCCCC2)C1C=CC1=C(N/C(N)=N/CCCO)C(C(=O)O)=C[NH+](CCO)C1.

What is the InChIKey of 3-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid?

The InChIKey is YTXLMDIVJOJNAC-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H50N4O13/c1-2-21-22(10-9-19-15-38(12-14-40)16-23(30(45)46)26(19)37-34(35)36-11-6-13-39)24(31(47)49-20-7-4-3-5-8-20)18-48-32(21)51-33-29(44)28(43)27(42)25(17-41)50-33/h2,9-10,16,18,20-22,25,27-29,32-33,39-44H,1,3-8,11-15,17H2,(H,45,46)(H3,35,36,37)/p+1.

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

3-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid has a molecular weight of 723.80 g/mol, XLogP of -2.71, 15 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]-1,2-dihydropyridin-1-ium-5-carboxylic acid is sourced from PubChem (CID 163180102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).