5-[2-[3-(cyclohexylidenemethyl)-5-spiro[4.4]nonan-3-yloxycarbonyl-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-3-carboxylic acid

C45H69N4O14+ — CID 163152448

About 5-[2-[3-(cyclohexylidenemethyl)-5-spiro[4.4]nonan-3-yloxycarbonyl-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-3-carboxylic acid

5-[2-[3-(cyclohexylidenemethyl)-5-spiro[4.4]nonan-3-yloxycarbonyl-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-3-carboxylic acid (PubChem CID 163152448) has the molecular formula C45H69N4O14+ and a molecular weight of 890.06 g/mol. Its IUPAC name is 5-[2-[3-(cyclohexylidenemethyl)-5-spiro[4.4]nonan-3-yloxycarbonyl-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-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[3-(cyclohexylidenemethyl)-5-spiro[4.4]nonan-3-yloxycarbonyl-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-3-carboxylic acid
• PubChem CID: 163152448
• Molecular Formula: C45H69N4O14+
• Molecular Weight: 890.06 g/mol
• Exact Mass: 889.48
• IUPAC Name: 5-[2-[3-(cyclohexylidenemethyl)-5-spiro[4.4]nonan-3-yloxycarbonyl-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-3-carboxylic acid
• SMILES: CC(C)OC1C(OC2OC=C(C(=O)OC3CCC4(CCCC4)C3)C(C=CC3=C[NH+](CCO)CC(C(=O)O)=C3N/C(N)=N/CCCO)C2C=C2CCCCC2)OC(CO)C(O)C1(O)O
• InChI: InChI=1S/C45H68N4O14/c1-27(2)60-38-42(62-35(25-52)37(53)45(38,57)58)63-41-32(21-28-9-4-3-5-10-28)31(34(26-59-41)40(56)61-30-13-16-44(22-30)14-6-7-15-44)12-11-29-23-49(18-20-51)24-33(39(54)55)36(29)48-43(46)47-17-8-19-50/h11-12,21,23,26-27,30-32,35,37-38,41-42,50-53,57-58H,3-10,13-20,22,24-25H2,1-2H3,(H,54,55)(H3,46,47,48)/p+1
• InChIKey: NVPRBGWQNJNYBH-UHFFFAOYSA-O
• XLogP: 0.53
• TPSA: 276.75 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.06
LogP ≤ 5	0.53
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 5-[2-[3-(cyclohexylidenemethyl)-5-spiro[4.4]nonan-3-yloxycarbonyl-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-3-carboxylic acid?

The IUPAC name of 5-[2-[3-(cyclohexylidenemethyl)-5-spiro[4.4]nonan-3-yloxycarbonyl-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-3-carboxylic acid (CID 163152448) is 5-[2-[3-(cyclohexylidenemethyl)-5-spiro[4.4]nonan-3-yloxycarbonyl-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-3-carboxylic acid.

What is the SMILES notation for 5-[2-[3-(cyclohexylidenemethyl)-5-spiro[4.4]nonan-3-yloxycarbonyl-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-3-carboxylic acid?

The canonical SMILES for 5-[2-[3-(cyclohexylidenemethyl)-5-spiro[4.4]nonan-3-yloxycarbonyl-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-3-carboxylic acid is CC(C)OC1C(OC2OC=C(C(=O)OC3CCC4(CCCC4)C3)C(C=CC3=C[NH+](CCO)CC(C(=O)O)=C3N/C(N)=N/CCCO)C2C=C2CCCCC2)OC(CO)C(O)C1(O)O.

What is the InChIKey of 5-[2-[3-(cyclohexylidenemethyl)-5-spiro[4.4]nonan-3-yloxycarbonyl-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-3-carboxylic acid?

The InChIKey is NVPRBGWQNJNYBH-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H68N4O14/c1-27(2)60-38-42(62-35(25-52)37(53)45(38,57)58)63-41-32(21-28-9-4-3-5-10-28)31(34(26-59-41)40(56)61-30-13-16-44(22-30)14-6-7-15-44)12-11-29-23-49(18-20-51)24-33(39(54)55)36(29)48-43(46)47-17-8-19-50/h11-12,21,23,26-27,30-32,35,37-38,41-42,50-53,57-58H,3-10,13-20,22,24-25H2,1-2H3,(H,54,55)(H3,46,47,48)/p+1.

What are the key properties of 5-[2-[3-(cyclohexylidenemethyl)-5-spiro[4.4]nonan-3-yloxycarbonyl-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-3-carboxylic acid?

5-[2-[3-(cyclohexylidenemethyl)-5-spiro[4.4]nonan-3-yloxycarbonyl-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-3-carboxylic acid has a molecular weight of 890.06 g/mol, XLogP of 0.53, 17 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-(cyclohexylidenemethyl)-5-spiro[4.4]nonan-3-yloxycarbonyl-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-3-carboxylic acid is sourced from PubChem (CID 163152448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).