Ligustaloside B

C₂₅H₃₂O₁₃ — CID 139595592

About Ligustaloside B

Ligustaloside B (PubChem CID 139595592) has the molecular formula C₂₅H₃₂O₁₃ and a molecular weight of 540.52 g/mol. Its IUPAC name is methyl (2S,3R,4S)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-3-(2-oxoethyl)-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

• Compound Name: Ligustaloside B
• PubChem CID: 139595592
• Molecular Formula: C₂₅H₃₂O₁₃
• Molecular Weight: 540.52 g/mol
• Exact Mass: 540.18
• IUPAC Name: methyl (2S,3R,4S)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-3-(2-oxoethyl)-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
• SMILES: COC(=O)C1=CO[C@@H](O[C@@H]2OC(CO)[C@@H](O)C(O)[C@@H]2O)[C@H](CC=O)[C@@H]1CC(=O)OCCc1ccc(O)cc1
• InChI: InChI=1S/C25H32O13/c1-34-23(33)17-12-36-24(38-25-22(32)21(31)20(30)18(11-27)37-25)15(6-8-26)16(17)10-19(29)35-9-7-13-2-4-14(28)5-3-13/h2-5,8,12,15-16,18,20-22,24-25,27-28,30-32H,6-7,9-11H2,1H3/t15-,16+,18?,20-,21?,22+,24+,25+/m1/s1
• InChIKey: JLTFCZQTUVJHDV-WOVVJLHFSA-N
• XLogP: -1.08
• TPSA: 198.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.52
LogP ≤ 5	-1.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ligustaloside B?

The IUPAC name of Ligustaloside B (CID 139595592) is methyl (2S,3R,4S)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-3-(2-oxoethyl)-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate.

What is the SMILES notation for Ligustaloside B?

The canonical SMILES for Ligustaloside B is COC(=O)C1=CO[C@@H](O[C@@H]2OC(CO)[C@@H](O)C(O)[C@@H]2O)[C@H](CC=O)[C@@H]1CC(=O)OCCc1ccc(O)cc1.

What is the InChIKey of Ligustaloside B?

The InChIKey is JLTFCZQTUVJHDV-WOVVJLHFSA-N. The full InChI is InChI=1S/C25H32O13/c1-34-23(33)17-12-36-24(38-25-22(32)21(31)20(30)18(11-27)37-25)15(6-8-26)16(17)10-19(29)35-9-7-13-2-4-14(28)5-3-13/h2-5,8,12,15-16,18,20-22,24-25,27-28,30-32H,6-7,9-11H2,1H3/t15-,16+,18?,20-,21?,22+,24+,25+/m1/s1.

What are the key properties of Ligustaloside B?

Ligustaloside B has a molecular weight of 540.52 g/mol, XLogP of -1.08, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for Ligustaloside B is sourced from PubChem (CID 139595592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139595592 — identifiers, structure, computed properties (public domain)

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