[5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4-hydroxy-5-nitrosobenzoate

C36H23NO21 — CID 148857218

About [5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4-hydroxy-5-nitrosobenzoate

[5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4-hydroxy-5-nitrosobenzoate (PubChem CID 148857218) has the molecular formula C36H23NO21 and a molecular weight of 805.57 g/mol. Its IUPAC name is [5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4-hydroxy-5-nitrosobenzoate.

Molecular Properties

• Compound Name: [5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4-hydroxy-5-nitrosobenzoate
• PubChem CID: 148857218
• Molecular Formula: C36H23NO21
• Molecular Weight: 805.57 g/mol
• Exact Mass: 805.08
• IUPAC Name: [5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4-hydroxy-5-nitrosobenzoate
• SMILES: COC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(N=O)c(O)c(OC(=O)c4cc(O)c(O)c(OC(=O)c5cc(O)c(O)c(O)c5)c4)c3)c2)c1
• InChI: InChI=1S/C36H23NO21/c1-54-32(48)14-5-20(40)29(45)24(9-14)58-36(52)16-7-22(42)30(46)25(11-16)56-33(49)12-2-17(37-53)27(43)23(8-12)55-35(51)15-6-21(41)31(47)26(10-15)57-34(50)13-3-18(38)28(44)19(39)4-13/h2-11,38-47H,1H3
• InChIKey: OYPMFWNAFNSOGV-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 363.23 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.57
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

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 [5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4-hydroxy-5-nitrosobenzoate?

The IUPAC name of [5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4-hydroxy-5-nitrosobenzoate (CID 148857218) is [5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4-hydroxy-5-nitrosobenzoate.

What is the SMILES notation for [5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4-hydroxy-5-nitrosobenzoate?

The canonical SMILES for [5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4-hydroxy-5-nitrosobenzoate is COC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(N=O)c(O)c(OC(=O)c4cc(O)c(O)c(OC(=O)c5cc(O)c(O)c(O)c5)c4)c3)c2)c1.

What is the InChIKey of [5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4-hydroxy-5-nitrosobenzoate?

The InChIKey is OYPMFWNAFNSOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23NO21/c1-54-32(48)14-5-20(40)29(45)24(9-14)58-36(52)16-7-22(42)30(46)25(11-16)56-33(49)12-2-17(37-53)27(43)23(8-12)55-35(51)15-6-21(41)31(47)26(10-15)57-34(50)13-3-18(38)28(44)19(39)4-13/h2-11,38-47H,1H3.

What are the key properties of [5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4-hydroxy-5-nitrosobenzoate?

[5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4-hydroxy-5-nitrosobenzoate has a molecular weight of 805.57 g/mol, XLogP of 3.80, 10 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4-hydroxy-5-nitrosobenzoate is sourced from PubChem (CID 148857218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).