4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-hydroxybenzamide

C21H33NO10 — CID 166913873

IUPAC4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-hydroxybenzamide
SMILESCCOCCOCCOCCNC(=O)c1ccc(O[C@H]2C[C@@H](O)[C@@H](O)[C@@H](CO)O2)c(O)c1
InChIInChI=1S/C21H33NO10/c1-2-28-7-8-30-10-9-29-6-5-22-21(27)14-3-4-17(15(24)11-14)31-19-12-16(25)20(26)18(13-23)32-19/h3-4,11,16,18-20,23-26H,2,5-10,12-13H2,1H3,(H,22,27)/t16-,18-,19-,20-/m1/s1
InChIKeyXGSNSKBSNMQLHZ-VBSBHUPXSA-N
MW459.49 g/mol
LogP-0.60
Rot. Bonds14

About 4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-hydroxybenzamide

4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-hydroxybenzamide (PubChem CID 166913873) has the molecular formula C21H33NO10 and a molecular weight of 459.49 g/mol. Its IUPAC name is 4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-hydroxybenzamide.

Molecular Properties

Compound Name4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-hydroxybenzamide
PubChem CID166913873
Molecular FormulaC21H33NO10
Molecular Weight459.49 g/mol
Exact Mass459.21
IUPAC Name4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-hydroxybenzamide
SMILESCCOCCOCCOCCNC(=O)c1ccc(O[C@H]2C[C@@H](O)[C@@H](O)[C@@H](CO)O2)c(O)c1
InChIInChI=1S/C21H33NO10/c1-2-28-7-8-30-10-9-29-6-5-22-21(27)14-3-4-17(15(24)11-14)31-19-12-16(25)20(26)18(13-23)32-19/h3-4,11,16,18-20,23-26H,2,5-10,12-13H2,1H3,(H,22,27)/t16-,18-,19-,20-/m1/s1
InChIKeyXGSNSKBSNMQLHZ-VBSBHUPXSA-N
XLogP-0.60
TPSA156.17 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 5-0.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-hydroxybenzamide?
The IUPAC name of 4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-hydroxybenzamide (CID 166913873) is 4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-hydroxybenzamide.
What is the SMILES notation for 4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-hydroxybenzamide?
The canonical SMILES for 4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-hydroxybenzamide is CCOCCOCCOCCNC(=O)c1ccc(O[C@H]2C[C@@H](O)[C@@H](O)[C@@H](CO)O2)c(O)c1.
What is the InChIKey of 4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-hydroxybenzamide?
The InChIKey is XGSNSKBSNMQLHZ-VBSBHUPXSA-N. The full InChI is InChI=1S/C21H33NO10/c1-2-28-7-8-30-10-9-29-6-5-22-21(27)14-3-4-17(15(24)11-14)31-19-12-16(25)20(26)18(13-23)32-19/h3-4,11,16,18-20,23-26H,2,5-10,12-13H2,1H3,(H,22,27)/t16-,18-,19-,20-/m1/s1.
What are the key properties of 4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-hydroxybenzamide?
4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-hydroxybenzamide has a molecular weight of 459.49 g/mol, XLogP of -0.60, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-hydroxybenzamide is sourced from PubChem (CID 166913873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).