5-[2-[(2R,3R,4R)-5-cyclohexyloxycarbonyl-3-(cyclopentylidenemethyl)-4-hydroxy-2-[(2S,3R,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate

C36H57N2O14+ — CID 163161920

About 5-[2-[(2R,3R,4R)-5-cyclohexyloxycarbonyl-3-(cyclopentylidenemethyl)-4-hydroxy-2-[(2S,3R,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate

5-[2-[(2R,3R,4R)-5-cyclohexyloxycarbonyl-3-(cyclopentylidenemethyl)-4-hydroxy-2-[(2S,3R,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate (PubChem CID 163161920) has the molecular formula C36H57N2O14+ and a molecular weight of 741.85 g/mol. Its IUPAC name is 5-[2-[(2R,3R,4R)-5-cyclohexyloxycarbonyl-3-(cyclopentylidenemethyl)-4-hydroxy-2-[(2S,3R,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate.

Molecular Properties

• Compound Name: 5-[2-[(2R,3R,4R)-5-cyclohexyloxycarbonyl-3-(cyclopentylidenemethyl)-4-hydroxy-2-[(2S,3R,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate
• PubChem CID: 163161920
• Molecular Formula: C36H57N2O14+
• Molecular Weight: 741.85 g/mol
• Exact Mass: 741.38
• IUPAC Name: 5-[2-[(2R,3R,4R)-5-cyclohexyloxycarbonyl-3-(cyclopentylidenemethyl)-4-hydroxy-2-[(2S,3R,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate
• SMILES: C[NH2+]CO[C@@H]1[C@H](O[C@H]2OC=C(C(=O)OC3CCCCC3)[C@@](O)(C=CC3CC(C(=O)[O-])C[NH+](CCO)C3)[C@H]2C=C2CCCC2)O[C@H](CO)[C@@H](O)C1(O)O
• InChI: InChI=1S/C36H56N2O14/c1-37-21-49-30-34(51-28(19-40)29(41)36(30,46)47)52-33-26(16-22-7-5-6-8-22)35(45,27(20-48-33)32(44)50-25-9-3-2-4-10-25)12-11-23-15-24(31(42)43)18-38(17-23)13-14-39/h11-12,16,20,23-26,28-30,33-34,37,39-41,45-47H,2-10,13-15,17-19,21H2,1H3,(H,42,43)/p+1/t23?,24?,26-,28+,29+,30+,33+,34-,35+/m0/s1
• InChIKey: PDBROVACLIKTAN-YHSUQSSFSA-O
• XLogP: -3.92
• TPSA: 245.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	741.85
LogP ≤ 5	-3.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R,3R,4R)-5-cyclohexyloxycarbonyl-3-(cyclopentylidenemethyl)-4-hydroxy-2-[(2S,3R,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate?

The IUPAC name of 5-[2-[(2R,3R,4R)-5-cyclohexyloxycarbonyl-3-(cyclopentylidenemethyl)-4-hydroxy-2-[(2S,3R,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate (CID 163161920) is 5-[2-[(2R,3R,4R)-5-cyclohexyloxycarbonyl-3-(cyclopentylidenemethyl)-4-hydroxy-2-[(2S,3R,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate.

What is the SMILES notation for 5-[2-[(2R,3R,4R)-5-cyclohexyloxycarbonyl-3-(cyclopentylidenemethyl)-4-hydroxy-2-[(2S,3R,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate?

The canonical SMILES for 5-[2-[(2R,3R,4R)-5-cyclohexyloxycarbonyl-3-(cyclopentylidenemethyl)-4-hydroxy-2-[(2S,3R,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate is C[NH2+]CO[C@@H]1[C@H](O[C@H]2OC=C(C(=O)OC3CCCCC3)[C@@](O)(C=CC3CC(C(=O)[O-])C[NH+](CCO)C3)[C@H]2C=C2CCCC2)O[C@H](CO)[C@@H](O)C1(O)O.

What is the InChIKey of 5-[2-[(2R,3R,4R)-5-cyclohexyloxycarbonyl-3-(cyclopentylidenemethyl)-4-hydroxy-2-[(2S,3R,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate?

The InChIKey is PDBROVACLIKTAN-YHSUQSSFSA-O. The full InChI is InChI=1S/C36H56N2O14/c1-37-21-49-30-34(51-28(19-40)29(41)36(30,46)47)52-33-26(16-22-7-5-6-8-22)35(45,27(20-48-33)32(44)50-25-9-3-2-4-10-25)12-11-23-15-24(31(42)43)18-38(17-23)13-14-39/h11-12,16,20,23-26,28-30,33-34,37,39-41,45-47H,2-10,13-15,17-19,21H2,1H3,(H,42,43)/p+1/t23?,24?,26-,28+,29+,30+,33+,34-,35+/m0/s1.

What are the key properties of 5-[2-[(2R,3R,4R)-5-cyclohexyloxycarbonyl-3-(cyclopentylidenemethyl)-4-hydroxy-2-[(2S,3R,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate?

5-[2-[(2R,3R,4R)-5-cyclohexyloxycarbonyl-3-(cyclopentylidenemethyl)-4-hydroxy-2-[(2S,3R,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate has a molecular weight of 741.85 g/mol, XLogP of -3.92, 14 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2R,3R,4R)-5-cyclohexyloxycarbonyl-3-(cyclopentylidenemethyl)-4-hydroxy-2-[(2S,3R,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 163161920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).