5-[2-[3-(cyclopentylidenemethyl)-5-methoxycarbonyl-2-[3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidine-3-carboxylic acid

C29H43NO13 — CID 162805056

About 5-[2-[3-(cyclopentylidenemethyl)-5-methoxycarbonyl-2-[3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidine-3-carboxylic acid

5-[2-[3-(cyclopentylidenemethyl)-5-methoxycarbonyl-2-[3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidine-3-carboxylic acid (PubChem CID 162805056) has the molecular formula C29H43NO13 and a molecular weight of 613.66 g/mol. Its IUPAC name is 5-[2-[3-(cyclopentylidenemethyl)-5-methoxycarbonyl-2-[3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[3-(cyclopentylidenemethyl)-5-methoxycarbonyl-2-[3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidine-3-carboxylic acid
• PubChem CID: 162805056
• Molecular Formula: C29H43NO13
• Molecular Weight: 613.66 g/mol
• Exact Mass: 613.27
• IUPAC Name: 5-[2-[3-(cyclopentylidenemethyl)-5-methoxycarbonyl-2-[3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidine-3-carboxylic acid
• SMILES: COC(=O)C1=COC(OC2OC(CO)C(O)C(O)(O)C2O)C(C=C2CCCC2)C1C=CC1CC(C(=O)O)CN(CCO)C1
• InChI: InChI=1S/C29H43NO13/c1-40-26(37)21-15-41-27(43-28-24(34)29(38,39)23(33)22(14-32)42-28)20(11-16-4-2-3-5-16)19(21)7-6-17-10-18(25(35)36)13-30(12-17)8-9-31/h6-7,11,15,17-20,22-24,27-28,31-34,38-39H,2-5,8-10,12-14H2,1H3,(H,35,36)
• InChIKey: NSVGXJGUITVQEJ-UHFFFAOYSA-N
• XLogP: -1.16
• TPSA: 215.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	613.66
LogP ≤ 5	-1.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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-[3-(cyclopentylidenemethyl)-5-methoxycarbonyl-2-[3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidine-3-carboxylic acid?

The IUPAC name of 5-[2-[3-(cyclopentylidenemethyl)-5-methoxycarbonyl-2-[3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidine-3-carboxylic acid (CID 162805056) is 5-[2-[3-(cyclopentylidenemethyl)-5-methoxycarbonyl-2-[3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidine-3-carboxylic acid.

What is the SMILES notation for 5-[2-[3-(cyclopentylidenemethyl)-5-methoxycarbonyl-2-[3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidine-3-carboxylic acid?

The canonical SMILES for 5-[2-[3-(cyclopentylidenemethyl)-5-methoxycarbonyl-2-[3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidine-3-carboxylic acid is COC(=O)C1=COC(OC2OC(CO)C(O)C(O)(O)C2O)C(C=C2CCCC2)C1C=CC1CC(C(=O)O)CN(CCO)C1.

What is the InChIKey of 5-[2-[3-(cyclopentylidenemethyl)-5-methoxycarbonyl-2-[3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidine-3-carboxylic acid?

The InChIKey is NSVGXJGUITVQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NO13/c1-40-26(37)21-15-41-27(43-28-24(34)29(38,39)23(33)22(14-32)42-28)20(11-16-4-2-3-5-16)19(21)7-6-17-10-18(25(35)36)13-30(12-17)8-9-31/h6-7,11,15,17-20,22-24,27-28,31-34,38-39H,2-5,8-10,12-14H2,1H3,(H,35,36).

What are the key properties of 5-[2-[3-(cyclopentylidenemethyl)-5-methoxycarbonyl-2-[3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidine-3-carboxylic acid?

5-[2-[3-(cyclopentylidenemethyl)-5-methoxycarbonyl-2-[3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidine-3-carboxylic acid has a molecular weight of 613.66 g/mol, XLogP of -1.16, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-(cyclopentylidenemethyl)-5-methoxycarbonyl-2-[3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 162805056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).