3-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid

C30H42NO14+ — CID 163120392

About 3-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid

3-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid (PubChem CID 163120392) has the molecular formula C30H42NO14+ and a molecular weight of 640.66 g/mol. Its IUPAC name is 3-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid
• PubChem CID: 163120392
• Molecular Formula: C30H42NO14+
• Molecular Weight: 640.66 g/mol
• Exact Mass: 640.26
• IUPAC Name: 3-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid
• SMILES: C=CC1C(OC2OC(CO)C(O)C(O)(O)C2O)OC=C(C(=O)OC2CCCCC2)C1(O)C=CC1=CC(C(=O)O)=C[NH+](CCO)C1
• InChI: InChI=1S/C30H41NO14/c1-2-20-27(45-28-24(35)30(40,41)23(34)22(15-33)44-28)42-16-21(26(38)43-19-6-4-3-5-7-19)29(20,39)9-8-17-12-18(25(36)37)14-31(13-17)10-11-32/h2,8-9,12,14,16,19-20,22-24,27-28,32-35,39-41H,1,3-7,10-11,13,15H2,(H,36,37)/p+1
• InChIKey: BIBZSRFPYFHPRM-UHFFFAOYSA-O
• XLogP: -2.89
• TPSA: 237.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	640.66
LogP ≤ 5	-2.89
H-Bond Donors ≤ 5	9
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 3-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid?

The IUPAC name of 3-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid (CID 163120392) is 3-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid.

What is the SMILES notation for 3-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid?

The canonical SMILES for 3-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid is C=CC1C(OC2OC(CO)C(O)C(O)(O)C2O)OC=C(C(=O)OC2CCCCC2)C1(O)C=CC1=CC(C(=O)O)=C[NH+](CCO)C1.

What is the InChIKey of 3-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid?

The InChIKey is BIBZSRFPYFHPRM-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H41NO14/c1-2-20-27(45-28-24(35)30(40,41)23(34)22(15-33)44-28)42-16-21(26(38)43-19-6-4-3-5-7-19)29(20,39)9-8-17-12-18(25(36)37)14-31(13-17)10-11-32/h2,8-9,12,14,16,19-20,22-24,27-28,32-35,39-41H,1,3-7,10-11,13,15H2,(H,36,37)/p+1.

What are the key properties of 3-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid?

3-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid has a molecular weight of 640.66 g/mol, XLogP of -2.89, 11 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid is sourced from PubChem (CID 163120392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).