[4-[[1-[2-[2-[2-(2-aminoethoxy)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

C33H38N4O15 — CID 168846796

IUPAC[4-[[1-[2-[2-[2-(2-aminoethoxy)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
SMILESNCCOCCOCCOCCn1cc(COC2c3c(O)cc(O)cc3OC(c3cc(O)c(O)c(O)c3)C2OC(=O)c2cc(O)c(O)c(O)c2)nn1
InChIInChI=1S/C33H38N4O15/c34-1-3-47-5-7-49-8-6-48-4-2-37-15-19(35-36-37)16-50-31-27-21(39)13-20(38)14-26(27)51-30(17-9-22(40)28(44)23(41)10-17)32(31)52-33(46)18-11-24(42)29(45)25(43)12-18/h9-15,30-32,38-45H,1-8,16,34H2
InChIKeyMUIHSXNTMAEQJT-UHFFFAOYSA-N
MW730.68 g/mol
LogP1.55
Rot. Bonds17

About [4-[[1-[2-[2-[2-(2-aminoethoxy)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-aminoethoxy)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 168846796) has the molecular formula C33H38N4O15 and a molecular weight of 730.68 g/mol. Its IUPAC name is [4-[[1-[2-[2-[2-(2-aminoethoxy)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-aminoethoxy)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 CID168846796
Molecular FormulaC33H38N4O15
Molecular Weight730.68 g/mol
Exact Mass730.23
IUPAC Name[4-[[1-[2-[2-[2-(2-aminoethoxy)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
SMILESNCCOCCOCCOCCn1cc(COC2c3c(O)cc(O)cc3OC(c3cc(O)c(O)c(O)c3)C2OC(=O)c2cc(O)c(O)c(O)c2)nn1
InChIInChI=1S/C33H38N4O15/c34-1-3-47-5-7-49-8-6-48-4-2-37-15-19(35-36-37)16-50-31-27-21(39)13-20(38)14-26(27)51-30(17-9-22(40)28(44)23(41)10-17)32(31)52-33(46)18-11-24(42)29(45)25(43)12-18/h9-15,30-32,38-45H,1-8,16,34H2
InChIKeyMUIHSXNTMAEQJT-UHFFFAOYSA-N
XLogP1.55
TPSA291.02 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.68
LogP ≤ 51.55
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[1-[2-[2-[2-(2-aminoethoxy)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-aminoethoxy)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 168846796) is [4-[[1-[2-[2-[2-(2-aminoethoxy)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-aminoethoxy)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-aminoethoxy)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 NCCOCCOCCOCCn1cc(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-aminoethoxy)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 MUIHSXNTMAEQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O15/c34-1-3-47-5-7-49-8-6-48-4-2-37-15-19(35-36-37)16-50-31-27-21(39)13-20(38)14-26(27)51-30(17-9-22(40)28(44)23(41)10-17)32(31)52-33(46)18-11-24(42)29(45)25(43)12-18/h9-15,30-32,38-45H,1-8,16,34H2.
What are the key properties of [4-[[1-[2-[2-[2-(2-aminoethoxy)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-aminoethoxy)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 730.68 g/mol, XLogP of 1.55, 17 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-[2-[2-[2-(2-aminoethoxy)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 168846796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).