N-[2-(3,4-dihydroxyphenyl)ethyl]-2,3,4,5,6,7-hexahydroxyheptanamide

C15H23NO9 — CID 20576826

IUPACN-[2-(3,4-dihydroxyphenyl)ethyl]-2,3,4,5,6,7-hexahydroxyheptanamide
SMILESO=C(NCCc1ccc(O)c(O)c1)C(O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C15H23NO9/c17-6-10(20)11(21)12(22)13(23)14(24)15(25)16-4-3-7-1-2-8(18)9(19)5-7/h1-2,5,10-14,17-24H,3-4,6H2,(H,16,25)
InChIKeyRYPCGYGZAVFEND-UHFFFAOYSA-N
MW361.35 g/mol
LogP-3.45
Rot. Bonds9

About N-[2-(3,4-dihydroxyphenyl)ethyl]-2,3,4,5,6,7-hexahydroxyheptanamide

N-[2-(3,4-dihydroxyphenyl)ethyl]-2,3,4,5,6,7-hexahydroxyheptanamide (PubChem CID 20576826) has the molecular formula C15H23NO9 and a molecular weight of 361.35 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]-2,3,4,5,6,7-hexahydroxyheptanamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)ethyl]-2,3,4,5,6,7-hexahydroxyheptanamide
PubChem CID20576826
Molecular FormulaC15H23NO9
Molecular Weight361.35 g/mol
Exact Mass361.14
IUPAC NameN-[2-(3,4-dihydroxyphenyl)ethyl]-2,3,4,5,6,7-hexahydroxyheptanamide
SMILESO=C(NCCc1ccc(O)c(O)c1)C(O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C15H23NO9/c17-6-10(20)11(21)12(22)13(23)14(24)15(25)16-4-3-7-1-2-8(18)9(19)5-7/h1-2,5,10-14,17-24H,3-4,6H2,(H,16,25)
InChIKeyRYPCGYGZAVFEND-UHFFFAOYSA-N
XLogP-3.45
TPSA190.94 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.35
LogP ≤ 5-3.45
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-2,3,4,5,6,7-hexahydroxyheptanamide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-2,3,4,5,6,7-hexahydroxyheptanamide (CID 20576826) is N-[2-(3,4-dihydroxyphenyl)ethyl]-2,3,4,5,6,7-hexahydroxyheptanamide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]-2,3,4,5,6,7-hexahydroxyheptanamide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]-2,3,4,5,6,7-hexahydroxyheptanamide is O=C(NCCc1ccc(O)c(O)c1)C(O)C(O)C(O)C(O)C(O)CO.
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]-2,3,4,5,6,7-hexahydroxyheptanamide?
The InChIKey is RYPCGYGZAVFEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO9/c17-6-10(20)11(21)12(22)13(23)14(24)15(25)16-4-3-7-1-2-8(18)9(19)5-7/h1-2,5,10-14,17-24H,3-4,6H2,(H,16,25).
What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]-2,3,4,5,6,7-hexahydroxyheptanamide?
N-[2-(3,4-dihydroxyphenyl)ethyl]-2,3,4,5,6,7-hexahydroxyheptanamide has a molecular weight of 361.35 g/mol, XLogP of -3.45, 9 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydroxyphenyl)ethyl]-2,3,4,5,6,7-hexahydroxyheptanamide is sourced from PubChem (CID 20576826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).