5-[2-[(2R,3R,4R)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-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

C27H43N2O14+ — CID 162843660

About 5-[2-[(2R,3R,4R)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-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)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-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 162843660) has the molecular formula C27H43N2O14+ and a molecular weight of 619.64 g/mol. Its IUPAC name is 5-[2-[(2R,3R,4R)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-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)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-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: 162843660
• Molecular Formula: C27H43N2O14+
• Molecular Weight: 619.64 g/mol
• Exact Mass: 619.27
• IUPAC Name: 5-[2-[(2R,3R,4R)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-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=C[C@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)C(O)(O)[C@@H]2OC[NH2+]C)OC=C(C(=O)OC)[C@@]1(O)C=CC1CC(C(=O)[O-])C[NH+](CCO)C1
• InChI: InChI=1S/C27H42N2O14/c1-4-17-24(43-25-21(41-14-28-2)27(37,38)20(32)19(12-31)42-25)40-13-18(23(35)39-3)26(17,36)6-5-15-9-16(22(33)34)11-29(10-15)7-8-30/h4-6,13,15-17,19-21,24-25,28,30-32,36-38H,1,7-12,14H2,2-3H3,(H,33,34)/p+1/t15?,16?,17-,19+,20+,21+,24+,25-,26+/m0/s1
• InChIKey: XSVPDBAAVYLMPJ-WEYLYTDRSA-O
• XLogP: -6.94
• TPSA: 245.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	619.64
LogP ≤ 5	-6.94
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)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-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)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-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 162843660) is 5-[2-[(2R,3R,4R)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-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)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-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)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-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=C[C@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)C(O)(O)[C@@H]2OC[NH2+]C)OC=C(C(=O)OC)[C@@]1(O)C=CC1CC(C(=O)[O-])C[NH+](CCO)C1.

What is the InChIKey of 5-[2-[(2R,3R,4R)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-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 XSVPDBAAVYLMPJ-WEYLYTDRSA-O. The full InChI is InChI=1S/C27H42N2O14/c1-4-17-24(43-25-21(41-14-28-2)27(37,38)20(32)19(12-31)42-25)40-13-18(23(35)39-3)26(17,36)6-5-15-9-16(22(33)34)11-29(10-15)7-8-30/h4-6,13,15-17,19-21,24-25,28,30-32,36-38H,1,7-12,14H2,2-3H3,(H,33,34)/p+1/t15?,16?,17-,19+,20+,21+,24+,25-,26+/m0/s1.

What are the key properties of 5-[2-[(2R,3R,4R)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-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)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-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 619.64 g/mol, XLogP of -6.94, 13 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)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-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 162843660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).