PCBL lignan

C₃₄H₂₆O₈ — CID 44623463

About PCBL lignan

PCBL lignan (PubChem CID 44623463) has the molecular formula C₃₄H₂₆O₈ and a molecular weight of 562.57 g/mol. Its IUPAC name is bis(2-phenylethyl) 4,5,10-trihydroxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15,16-dicarboxylate.

Molecular Properties

• Compound Name: PCBL lignan
• PubChem CID: 44623463
• Molecular Formula: C₃₄H₂₆O₈
• Molecular Weight: 562.57 g/mol
• Exact Mass: 562.16
• IUPAC Name: bis(2-phenylethyl) 4,5,10-trihydroxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15,16-dicarboxylate
• SMILES: O=C(OCCc1ccccc1)c1cc2ccc(O)c3c2c(c1C(=O)OCCc1ccccc1)-c1cc(O)c(O)cc1O3
• InChI: InChI=1S/C34H26O8/c35-25-12-11-22-17-24(33(38)40-15-13-20-7-3-1-4-8-20)31(34(39)41-16-14-21-9-5-2-6-10-21)30-23-18-26(36)27(37)19-28(23)42-32(25)29(22)30/h1-12,17-19,35-37H,13-16H2
• InChIKey: QNAMZKYXGYBYOC-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 122.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.57
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of PCBL lignan?

The IUPAC name of PCBL lignan (CID 44623463) is bis(2-phenylethyl) 4,5,10-trihydroxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15,16-dicarboxylate.

What is the SMILES notation for PCBL lignan?

The canonical SMILES for PCBL lignan is O=C(OCCc1ccccc1)c1cc2ccc(O)c3c2c(c1C(=O)OCCc1ccccc1)-c1cc(O)c(O)cc1O3.

What is the InChIKey of PCBL lignan?

The InChIKey is QNAMZKYXGYBYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26O8/c35-25-12-11-22-17-24(33(38)40-15-13-20-7-3-1-4-8-20)31(34(39)41-16-14-21-9-5-2-6-10-21)30-23-18-26(36)27(37)19-28(23)42-32(25)29(22)30/h1-12,17-19,35-37H,13-16H2.

What are the key properties of PCBL lignan?

PCBL lignan has a molecular weight of 562.57 g/mol, XLogP of 6.53, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for PCBL lignan is sourced from PubChem (CID 44623463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 44623463 — identifiers, structure, computed properties (public domain)

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