1-(3-carboxypropyl)-3-[2-[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1,2-dihydropyridin-1-ium-5-carboxylate

C27H35NO13 — CID 163106844

About 1-(3-carboxypropyl)-3-[2-[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1,2-dihydropyridin-1-ium-5-carboxylate

1-(3-carboxypropyl)-3-[2-[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1,2-dihydropyridin-1-ium-5-carboxylate (PubChem CID 163106844) has the molecular formula C27H35NO13 and a molecular weight of 581.57 g/mol. Its IUPAC name is 1-(3-carboxypropyl)-3-[2-[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1,2-dihydropyridin-1-ium-5-carboxylate.

Molecular Properties

• Compound Name: 1-(3-carboxypropyl)-3-[2-[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1,2-dihydropyridin-1-ium-5-carboxylate
• PubChem CID: 163106844
• Molecular Formula: C27H35NO13
• Molecular Weight: 581.57 g/mol
• Exact Mass: 581.21
• IUPAC Name: 1-(3-carboxypropyl)-3-[2-[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1,2-dihydropyridin-1-ium-5-carboxylate
• SMILES: C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1C=CC1=CC(C(=O)[O-])=C[NH+](CCCC(=O)O)C1
• InChI: InChI=1S/C27H35NO13/c1-3-16-17(7-6-14-9-15(24(35)36)11-28(10-14)8-4-5-20(30)31)18(25(37)38-2)13-39-26(16)41-27-23(34)22(33)21(32)19(12-29)40-27/h3,6-7,9,11,13,16-17,19,21-23,26-27,29,32-34H,1,4-5,8,10,12H2,2H3,(H,30,31)(H,35,36)
• InChIKey: ZEIIWKCRPSSDKR-UHFFFAOYSA-N
• XLogP: -3.49
• TPSA: 216.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	581.57
LogP ≤ 5	-3.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-carboxypropyl)-3-[2-[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1,2-dihydropyridin-1-ium-5-carboxylate?

The IUPAC name of 1-(3-carboxypropyl)-3-[2-[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1,2-dihydropyridin-1-ium-5-carboxylate (CID 163106844) is 1-(3-carboxypropyl)-3-[2-[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1,2-dihydropyridin-1-ium-5-carboxylate.

What is the SMILES notation for 1-(3-carboxypropyl)-3-[2-[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1,2-dihydropyridin-1-ium-5-carboxylate?

The canonical SMILES for 1-(3-carboxypropyl)-3-[2-[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1,2-dihydropyridin-1-ium-5-carboxylate is C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1C=CC1=CC(C(=O)[O-])=C[NH+](CCCC(=O)O)C1.

What is the InChIKey of 1-(3-carboxypropyl)-3-[2-[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1,2-dihydropyridin-1-ium-5-carboxylate?

The InChIKey is ZEIIWKCRPSSDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO13/c1-3-16-17(7-6-14-9-15(24(35)36)11-28(10-14)8-4-5-20(30)31)18(25(37)38-2)13-39-26(16)41-27-23(34)22(33)21(32)19(12-29)40-27/h3,6-7,9,11,13,16-17,19,21-23,26-27,29,32-34H,1,4-5,8,10,12H2,2H3,(H,30,31)(H,35,36).

What are the key properties of 1-(3-carboxypropyl)-3-[2-[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1,2-dihydropyridin-1-ium-5-carboxylate?

1-(3-carboxypropyl)-3-[2-[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1,2-dihydropyridin-1-ium-5-carboxylate has a molecular weight of 581.57 g/mol, XLogP of -3.49, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-carboxypropyl)-3-[2-[3-ethenyl-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1,2-dihydropyridin-1-ium-5-carboxylate is sourced from PubChem (CID 163106844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).