[4-[[1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

C35H42N4O16 — CID 168846849

About [4-[[1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

[4-[[1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate (PubChem CID 168846849) has the molecular formula C35H42N4O16 and a molecular weight of 774.73 g/mol. Its IUPAC name is [4-[[1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [4-[[1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 168846849
• Molecular Formula: C35H42N4O16
• Molecular Weight: 774.73 g/mol
• Exact Mass: 774.26
• IUPAC Name: [4-[[1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
• SMILES: NCCOCCOCCOCCOCCn1cc(COC2c3c(O)cc(O)cc3OC(c3cc(O)c(O)c(O)c3)C2OC(=O)c2cc(O)c(O)c(O)c2)nn1
• InChI: InChI=1S/C35H42N4O16/c36-1-3-49-5-7-51-9-10-52-8-6-50-4-2-39-17-21(37-38-39)18-53-33-29-23(41)15-22(40)16-28(29)54-32(19-11-24(42)30(46)25(43)12-19)34(33)55-35(48)20-13-26(44)31(47)27(45)14-20/h11-17,32-34,40-47H,1-10,18,36H2
• InChIKey: XMMIJDKSMJBTNC-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 300.25 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.73
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of [4-[[1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate (CID 168846849) is [4-[[1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [4-[[1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

The canonical SMILES for [4-[[1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate is NCCOCCOCCOCCOCCn1cc(COC2c3c(O)cc(O)cc3OC(c3cc(O)c(O)c(O)c3)C2OC(=O)c2cc(O)c(O)c(O)c2)nn1.

What is the InChIKey of [4-[[1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

The InChIKey is XMMIJDKSMJBTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O16/c36-1-3-49-5-7-51-9-10-52-8-6-50-4-2-39-17-21(37-38-39)18-53-33-29-23(41)15-22(40)16-28(29)54-32(19-11-24(42)30(46)25(43)12-19)34(33)55-35(48)20-13-26(44)31(47)27(45)14-20/h11-17,32-34,40-47H,1-10,18,36H2.

What are the key properties of [4-[[1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate?

[4-[[1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 774.73 g/mol, XLogP of 1.57, 20 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 168846849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).