3-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-5-hydroxy-4-nitrosobenzoyl]oxy-4,5-dihydroxybenzoic acid

C28H17NO17 — CID 164962105

About 3-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-5-hydroxy-4-nitrosobenzoyl]oxy-4,5-dihydroxybenzoic acid

3-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-5-hydroxy-4-nitrosobenzoyl]oxy-4,5-dihydroxybenzoic acid (PubChem CID 164962105) has the molecular formula C28H17NO17 and a molecular weight of 639.43 g/mol. Its IUPAC name is 3-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-5-hydroxy-4-nitrosobenzoyl]oxy-4,5-dihydroxybenzoic acid.

Molecular Properties

• Compound Name: 3-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-5-hydroxy-4-nitrosobenzoyl]oxy-4,5-dihydroxybenzoic acid
• PubChem CID: 164962105
• Molecular Formula: C28H17NO17
• Molecular Weight: 639.43 g/mol
• Exact Mass: 639.05
• IUPAC Name: 3-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-5-hydroxy-4-nitrosobenzoyl]oxy-4,5-dihydroxybenzoic acid
• SMILES: O=Nc1c(O)cc(C(=O)Oc2cc(C(=O)O)cc(O)c2O)cc1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
• InChI: InChI=1S/C28H17NO17/c30-13-2-11(28(42)45-19-6-9(25(38)39)1-16(33)23(19)36)7-18(21(13)29-43)44-27(41)12-5-17(34)24(37)20(8-12)46-26(40)10-3-14(31)22(35)15(32)4-10/h1-8,30-37H,(H,38,39)
• InChIKey: BZBYYZXBKLZFHW-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 307.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.43
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-5-hydroxy-4-nitrosobenzoyl]oxy-4,5-dihydroxybenzoic acid?

The IUPAC name of 3-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-5-hydroxy-4-nitrosobenzoyl]oxy-4,5-dihydroxybenzoic acid (CID 164962105) is 3-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-5-hydroxy-4-nitrosobenzoyl]oxy-4,5-dihydroxybenzoic acid.

What is the SMILES notation for 3-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-5-hydroxy-4-nitrosobenzoyl]oxy-4,5-dihydroxybenzoic acid?

The canonical SMILES for 3-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-5-hydroxy-4-nitrosobenzoyl]oxy-4,5-dihydroxybenzoic acid is O=Nc1c(O)cc(C(=O)Oc2cc(C(=O)O)cc(O)c2O)cc1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1.

What is the InChIKey of 3-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-5-hydroxy-4-nitrosobenzoyl]oxy-4,5-dihydroxybenzoic acid?

The InChIKey is BZBYYZXBKLZFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17NO17/c30-13-2-11(28(42)45-19-6-9(25(38)39)1-16(33)23(19)36)7-18(21(13)29-43)44-27(41)12-5-17(34)24(37)20(8-12)46-26(40)10-3-14(31)22(35)15(32)4-10/h1-8,30-37H,(H,38,39).

What are the key properties of 3-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-5-hydroxy-4-nitrosobenzoyl]oxy-4,5-dihydroxybenzoic acid?

3-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-5-hydroxy-4-nitrosobenzoyl]oxy-4,5-dihydroxybenzoic acid has a molecular weight of 639.43 g/mol, XLogP of 3.09, 8 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-5-hydroxy-4-nitrosobenzoyl]oxy-4,5-dihydroxybenzoic acid is sourced from PubChem (CID 164962105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).