Baculiferin N

C₂₆H₁₇NO₁₀ — CID 46919794

About Baculiferin N

Baculiferin N (PubChem CID 46919794) has the molecular formula C₂₆H₁₇NO₁₀ and a molecular weight of 503.42 g/mol. Its IUPAC name is 2-[1,4-bis(3,4-dihydroxyphenyl)-2,5-dihydroxy-7,8-dioxobenzo[e]indol-3-yl]acetic acid.

Molecular Properties

• Compound Name: Baculiferin N
• PubChem CID: 46919794
• Molecular Formula: C₂₆H₁₇NO₁₀
• Molecular Weight: 503.42 g/mol
• Exact Mass: 503.09
• IUPAC Name: 2-[1,4-bis(3,4-dihydroxyphenyl)-2,5-dihydroxy-7,8-dioxobenzo[e]indol-3-yl]acetic acid
• SMILES: O=C(O)Cn1c(O)c(-c2ccc(O)c(O)c2)c2c3c(c(O)c(-c4ccc(O)c(O)c4)c21)=CC(=O)C(=O)C=3
• InChI: InChI=1S/C26H17NO10/c28-14-3-1-10(5-16(14)30)21-23-12-7-18(32)19(33)8-13(12)25(36)22(11-2-4-15(29)17(31)6-11)24(23)27(26(21)37)9-20(34)35/h1-8,28-31,36-37H,9H2,(H,34,35)
• InChIKey: DBIAXRDDQJEHGY-UHFFFAOYSA-N
• XLogP: 1.01
• TPSA: 197.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.42
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Baculiferin N?

The IUPAC name of Baculiferin N (CID 46919794) is 2-[1,4-bis(3,4-dihydroxyphenyl)-2,5-dihydroxy-7,8-dioxobenzo[e]indol-3-yl]acetic acid.

What is the SMILES notation for Baculiferin N?

The canonical SMILES for Baculiferin N is O=C(O)Cn1c(O)c(-c2ccc(O)c(O)c2)c2c3c(c(O)c(-c4ccc(O)c(O)c4)c21)=CC(=O)C(=O)C=3.

What is the InChIKey of Baculiferin N?

The InChIKey is DBIAXRDDQJEHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17NO10/c28-14-3-1-10(5-16(14)30)21-23-12-7-18(32)19(33)8-13(12)25(36)22(11-2-4-15(29)17(31)6-11)24(23)27(26(21)37)9-20(34)35/h1-8,28-31,36-37H,9H2,(H,34,35).

What are the key properties of Baculiferin N?

Baculiferin N has a molecular weight of 503.42 g/mol, XLogP of 1.01, 4 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Baculiferin N is sourced from PubChem (CID 46919794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 46919794 — identifiers, structure, computed properties (public domain)

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