5-[2-[5-cyclopentyloxycarbonyl-3-ethenyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]piperidin-1-ium-3-carboxylate

C35H58N5O14+ — CID 163019051

About 5-[2-[5-cyclopentyloxycarbonyl-3-ethenyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]piperidin-1-ium-3-carboxylate

5-[2-[5-cyclopentyloxycarbonyl-3-ethenyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]piperidin-1-ium-3-carboxylate (PubChem CID 163019051) has the molecular formula C35H58N5O14+ and a molecular weight of 772.87 g/mol. Its IUPAC name is 5-[2-[5-cyclopentyloxycarbonyl-3-ethenyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]piperidin-1-ium-3-carboxylate.

Molecular Properties

• Compound Name: 5-[2-[5-cyclopentyloxycarbonyl-3-ethenyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]piperidin-1-ium-3-carboxylate
• PubChem CID: 163019051
• Molecular Formula: C35H58N5O14+
• Molecular Weight: 772.87 g/mol
• Exact Mass: 772.40
• IUPAC Name: 5-[2-[5-cyclopentyloxycarbonyl-3-ethenyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]piperidin-1-ium-3-carboxylate
• SMILES: C=CC1C(OC2OC(CO)C(O)C(O)(O)C2OC[NH2+]C)OC=C(C(=O)OC2CCCC2)C1C=CC1C[NH+](CCO)CC(C(=O)[O-])C1N/C(N)=N/CCCO
• InChI: InChI=1S/C35H57N5O14/c1-3-22-23(10-9-20-15-40(12-14-42)16-24(30(45)46)27(20)39-34(36)38-11-6-13-41)25(31(47)52-21-7-4-5-8-21)18-50-32(22)54-33-29(51-19-37-2)35(48,49)28(44)26(17-43)53-33/h3,9-10,18,20-24,26-29,32-33,37,41-44,48-49H,1,4-8,11-17,19H2,2H3,(H,45,46)(H3,36,38,39)/p+1
• InChIKey: CECMYKYMHIQMRE-UHFFFAOYSA-O
• XLogP: -6.47
• TPSA: 296.19 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.87
LogP ≤ 5	-6.47
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

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-[5-cyclopentyloxycarbonyl-3-ethenyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]piperidin-1-ium-3-carboxylate?

The IUPAC name of 5-[2-[5-cyclopentyloxycarbonyl-3-ethenyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]piperidin-1-ium-3-carboxylate (CID 163019051) is 5-[2-[5-cyclopentyloxycarbonyl-3-ethenyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]piperidin-1-ium-3-carboxylate.

What is the SMILES notation for 5-[2-[5-cyclopentyloxycarbonyl-3-ethenyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]piperidin-1-ium-3-carboxylate?

The canonical SMILES for 5-[2-[5-cyclopentyloxycarbonyl-3-ethenyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]piperidin-1-ium-3-carboxylate is C=CC1C(OC2OC(CO)C(O)C(O)(O)C2OC[NH2+]C)OC=C(C(=O)OC2CCCC2)C1C=CC1C[NH+](CCO)CC(C(=O)[O-])C1N/C(N)=N/CCCO.

What is the InChIKey of 5-[2-[5-cyclopentyloxycarbonyl-3-ethenyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]piperidin-1-ium-3-carboxylate?

The InChIKey is CECMYKYMHIQMRE-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H57N5O14/c1-3-22-23(10-9-20-15-40(12-14-42)16-24(30(45)46)27(20)39-34(36)38-11-6-13-41)25(31(47)52-21-7-4-5-8-21)18-50-32(22)54-33-29(51-19-37-2)35(48,49)28(44)26(17-43)53-33/h3,9-10,18,20-24,26-29,32-33,37,41-44,48-49H,1,4-8,11-17,19H2,2H3,(H,45,46)(H3,36,38,39)/p+1.

What are the key properties of 5-[2-[5-cyclopentyloxycarbonyl-3-ethenyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]piperidin-1-ium-3-carboxylate?

5-[2-[5-cyclopentyloxycarbonyl-3-ethenyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]piperidin-1-ium-3-carboxylate has a molecular weight of 772.87 g/mol, XLogP of -6.47, 18 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-cyclopentyloxycarbonyl-3-ethenyl-2-[4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 163019051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).