5-[2-[3-ethenyl-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]piperidin-1-ium-3-carboxylate

C40H64N4O14 — CID 163154067

About 5-[2-[3-ethenyl-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]piperidin-1-ium-3-carboxylate

5-[2-[3-ethenyl-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]piperidin-1-ium-3-carboxylate (PubChem CID 163154067) has the molecular formula C40H64N4O14 and a molecular weight of 824.97 g/mol. Its IUPAC name is 5-[2-[3-ethenyl-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]piperidin-1-ium-3-carboxylate.

Molecular Properties

• Compound Name: 5-[2-[3-ethenyl-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]piperidin-1-ium-3-carboxylate
• PubChem CID: 163154067
• Molecular Formula: C40H64N4O14
• Molecular Weight: 824.97 g/mol
• Exact Mass: 824.44
• IUPAC Name: 5-[2-[3-ethenyl-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]piperidin-1-ium-3-carboxylate
• SMILES: C=CC1C(OC2OC(CO)C(O)C(O)(O)C2OC(C)C)OC=C(C(=O)OC2CCC3(CCCC3)C2)C1C=CC1C[NH+](CCO)CC(C(=O)[O-])C1N/C(N)=N/CCCO
• InChI: InChI=1S/C40H64N4O14/c1-4-26-27(9-8-24-19-44(15-17-46)20-28(34(49)50)31(24)43-38(41)42-14-7-16-45)29(35(51)56-25-10-13-39(18-25)11-5-6-12-39)22-54-36(26)58-37-33(55-23(2)3)40(52,53)32(48)30(21-47)57-37/h4,8-9,22-28,30-33,36-37,45-48,52-53H,1,5-7,10-21H2,2-3H3,(H,49,50)(H3,41,42,43)
• InChIKey: UFKRUGDPUUBAFO-UHFFFAOYSA-N
• XLogP: -3.05
• TPSA: 279.58 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.97
LogP ≤ 5	-3.05
H-Bond Donors ≤ 5	9
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-[3-ethenyl-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]piperidin-1-ium-3-carboxylate?

The IUPAC name of 5-[2-[3-ethenyl-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]piperidin-1-ium-3-carboxylate (CID 163154067) is 5-[2-[3-ethenyl-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]piperidin-1-ium-3-carboxylate.

What is the SMILES notation for 5-[2-[3-ethenyl-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]piperidin-1-ium-3-carboxylate?

The canonical SMILES for 5-[2-[3-ethenyl-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]piperidin-1-ium-3-carboxylate is C=CC1C(OC2OC(CO)C(O)C(O)(O)C2OC(C)C)OC=C(C(=O)OC2CCC3(CCCC3)C2)C1C=CC1C[NH+](CCO)CC(C(=O)[O-])C1N/C(N)=N/CCCO.

What is the InChIKey of 5-[2-[3-ethenyl-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]piperidin-1-ium-3-carboxylate?

The InChIKey is UFKRUGDPUUBAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64N4O14/c1-4-26-27(9-8-24-19-44(15-17-46)20-28(34(49)50)31(24)43-38(41)42-14-7-16-45)29(35(51)56-25-10-13-39(18-25)11-5-6-12-39)22-54-36(26)58-37-33(55-23(2)3)40(52,53)32(48)30(21-47)57-37/h4,8-9,22-28,30-33,36-37,45-48,52-53H,1,5-7,10-21H2,2-3H3,(H,49,50)(H3,41,42,43).

What are the key properties of 5-[2-[3-ethenyl-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]piperidin-1-ium-3-carboxylate?

5-[2-[3-ethenyl-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]piperidin-1-ium-3-carboxylate has a molecular weight of 824.97 g/mol, XLogP of -3.05, 17 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-ethenyl-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]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 163154067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).