N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctan-2-yl]propanamide

About N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctan-2-yl]propanamide

N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctan-2-yl]propanamide (PubChem CID 165324302) has the molecular formula C23H43NO13 and a molecular weight of 541.59 g/mol. Its IUPAC name is N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctan-2-yl]propanamide.

Molecular Properties

Compound Name	N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctan-2-yl]propanamide
PubChem CID	165324302
Molecular Formula	C23H43NO13
Molecular Weight	541.59 g/mol
Exact Mass	541.27
IUPAC Name	N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctan-2-yl]propanamide
SMILES	CCCCCC(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CC
InChI	InChI=1S/C23H43NO13/c1-3-5-6-7-12(27)11(24-15(28)4-2)10-34-22-20(33)18(31)21(14(9-26)36-22)37-23-19(32)17(30)16(29)13(8-25)35-23/h11-14,16-23,25-27,29-33H,3-10H2,1-2H3,(H,24,28)
InChIKey	XSMFTYHXPDQKPG-UHFFFAOYSA-N
XLogP	-3.54
TPSA	227.86 Å²
H-Bond Donors	9
H-Bond Acceptors	13
Rotatable Bonds	14
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	541.59
LogP ≤ 5	-3.54
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctan-2-yl]propanamide?

The IUPAC name of N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctan-2-yl]propanamide (CID 165324302) is N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctan-2-yl]propanamide.

What is the SMILES notation for N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctan-2-yl]propanamide?

The canonical SMILES for N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctan-2-yl]propanamide is CCCCCC(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CC.

What is the InChIKey of N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctan-2-yl]propanamide?

The InChIKey is XSMFTYHXPDQKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NO13/c1-3-5-6-7-12(27)11(24-15(28)4-2)10-34-22-20(33)18(31)21(14(9-26)36-22)37-23-19(32)17(30)16(29)13(8-25)35-23/h11-14,16-23,25-27,29-33H,3-10H2,1-2H3,(H,24,28).

What are the key properties of N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctan-2-yl]propanamide?

N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctan-2-yl]propanamide has a molecular weight of 541.59 g/mol, XLogP of -3.54, 14 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctan-2-yl]propanamide is sourced from PubChem (CID 165324302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).