(2S)-2-[5-carboxy-3-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1,2-dihydropyridin-1-ium-1-yl]-3-methylbutanoate

C28H37NO13 — CID 163172641

About (2S)-2-[5-carboxy-3-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1,2-dihydropyridin-1-ium-1-yl]-3-methylbutanoate

(2S)-2-[5-carboxy-3-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1,2-dihydropyridin-1-ium-1-yl]-3-methylbutanoate (PubChem CID 163172641) has the molecular formula C28H37NO13 and a molecular weight of 595.60 g/mol. Its IUPAC name is (2S)-2-[5-carboxy-3-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1,2-dihydropyridin-1-ium-1-yl]-3-methylbutanoate.

Molecular Properties

• Compound Name: (2S)-2-[5-carboxy-3-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1,2-dihydropyridin-1-ium-1-yl]-3-methylbutanoate
• PubChem CID: 163172641
• Molecular Formula: C28H37NO13
• Molecular Weight: 595.60 g/mol
• Exact Mass: 595.23
• IUPAC Name: (2S)-2-[5-carboxy-3-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1,2-dihydropyridin-1-ium-1-yl]-3-methylbutanoate
• SMILES: C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1/C=C/C1=CC(C(=O)O)=C[NH+]([C@H](C(=O)[O-])C(C)C)C1
• InChI: InChI=1S/C28H37NO13/c1-5-16-17(7-6-14-8-15(24(34)35)10-29(9-14)20(13(2)3)25(36)37)18(26(38)39-4)12-40-27(16)42-28-23(33)22(32)21(31)19(11-30)41-28/h5-8,10,12-13,16-17,19-23,27-28,30-33H,1,9,11H2,2-4H3,(H,34,35)(H,36,37)/b7-6+/t16-,17+,19-,20+,21-,22+,23-,27+,28+/m1/s1
• InChIKey: VZMHVRLELOMKHQ-MALFRZCUSA-N
• XLogP: -3.24
• TPSA: 216.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	595.60
LogP ≤ 5	-3.24
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 (2S)-2-[5-carboxy-3-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1,2-dihydropyridin-1-ium-1-yl]-3-methylbutanoate?

The IUPAC name of (2S)-2-[5-carboxy-3-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1,2-dihydropyridin-1-ium-1-yl]-3-methylbutanoate (CID 163172641) is (2S)-2-[5-carboxy-3-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1,2-dihydropyridin-1-ium-1-yl]-3-methylbutanoate.

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

The canonical SMILES for (2S)-2-[5-carboxy-3-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1,2-dihydropyridin-1-ium-1-yl]-3-methylbutanoate is C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1/C=C/C1=CC(C(=O)O)=C[NH+]([C@H](C(=O)[O-])C(C)C)C1.

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

The InChIKey is VZMHVRLELOMKHQ-MALFRZCUSA-N. The full InChI is InChI=1S/C28H37NO13/c1-5-16-17(7-6-14-8-15(24(34)35)10-29(9-14)20(13(2)3)25(36)37)18(26(38)39-4)12-40-27(16)42-28-23(33)22(32)21(31)19(11-30)41-28/h5-8,10,12-13,16-17,19-23,27-28,30-33H,1,9,11H2,2-4H3,(H,34,35)(H,36,37)/b7-6+/t16-,17+,19-,20+,21-,22+,23-,27+,28+/m1/s1.

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

(2S)-2-[5-carboxy-3-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1,2-dihydropyridin-1-ium-1-yl]-3-methylbutanoate has a molecular weight of 595.60 g/mol, XLogP of -3.24, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-carboxy-3-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1,2-dihydropyridin-1-ium-1-yl]-3-methylbutanoate is sourced from PubChem (CID 163172641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).