3-[2-[3-ethenyl-5-methoxycarbonyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-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

C32H49N4O14+ — CID 163145363

About 3-[2-[3-ethenyl-5-methoxycarbonyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-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-[3-ethenyl-5-methoxycarbonyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-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 163145363) has the molecular formula C32H49N4O14+ and a molecular weight of 713.76 g/mol. Its IUPAC name is 3-[2-[3-ethenyl-5-methoxycarbonyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-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-[3-ethenyl-5-methoxycarbonyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-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: 163145363
• Molecular Formula: C32H49N4O14+
• Molecular Weight: 713.76 g/mol
• Exact Mass: 713.32
• IUPAC Name: 3-[2-[3-ethenyl-5-methoxycarbonyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-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)(O)C2OC(C)C)OC=C(C(=O)OC)C1C=CC1=C(N/C(N)=N/CCCO)C(C(=O)O)=C[NH+](CCO)C1
• InChI: InChI=1S/C32H48N4O14/c1-5-19-20(8-7-18-13-36(10-12-38)14-21(27(41)42)24(18)35-31(33)34-9-6-11-37)22(28(43)46-4)16-47-29(19)50-30-26(48-17(2)3)32(44,45)25(40)23(15-39)49-30/h5,7-8,14,16-17,19-20,23,25-26,29-30,37-40,44-45H,1,6,9-13,15H2,2-4H3,(H,41,42)(H3,33,34,35)/p+1
• InChIKey: LJEBKDAFWOHLAD-UHFFFAOYSA-O
• XLogP: -3.66
• TPSA: 276.75 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.76
LogP ≤ 5	-3.66
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-[2-[3-ethenyl-5-methoxycarbonyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-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-[3-ethenyl-5-methoxycarbonyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-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 163145363) is 3-[2-[3-ethenyl-5-methoxycarbonyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-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-[3-ethenyl-5-methoxycarbonyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-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-[3-ethenyl-5-methoxycarbonyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-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)(O)C2OC(C)C)OC=C(C(=O)OC)C1C=CC1=C(N/C(N)=N/CCCO)C(C(=O)O)=C[NH+](CCO)C1.

What is the InChIKey of 3-[2-[3-ethenyl-5-methoxycarbonyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-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 LJEBKDAFWOHLAD-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H48N4O14/c1-5-19-20(8-7-18-13-36(10-12-38)14-21(27(41)42)24(18)35-31(33)34-9-6-11-37)22(28(43)46-4)16-47-29(19)50-30-26(48-17(2)3)32(44,45)25(40)23(15-39)49-30/h5,7-8,14,16-17,19-20,23,25-26,29-30,37-40,44-45H,1,6,9-13,15H2,2-4H3,(H,41,42)(H3,33,34,35)/p+1.

What are the key properties of 3-[2-[3-ethenyl-5-methoxycarbonyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-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-[3-ethenyl-5-methoxycarbonyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-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 713.76 g/mol, XLogP of -3.66, 16 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-ethenyl-5-methoxycarbonyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-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 163145363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).