N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocosan-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-hydroxydocosan-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-hydroxydocosan-2-yl]propanamide (PubChem CID 165232263) has the molecular formula C37H71NO13 and a molecular weight of 737.97 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-hydroxydocosan-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-hydroxydocosan-2-yl]propanamide
PubChem CID	165232263
Molecular Formula	C37H71NO13
Molecular Weight	737.97 g/mol
Exact Mass	737.49
IUPAC Name	N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocosan-2-yl]propanamide
SMILES	CCCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CC
InChI	InChI=1S/C37H71NO13/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(41)25(38-29(42)4-2)24-48-36-34(47)32(45)35(28(23-40)50-36)51-37-33(46)31(44)30(43)27(22-39)49-37/h25-28,30-37,39-41,43-47H,3-24H2,1-2H3,(H,38,42)
InChIKey	IXIGFIJUQBAUHG-UHFFFAOYSA-N
XLogP	1.92
TPSA	227.86 Å²
H-Bond Donors	9
H-Bond Acceptors	13
Rotatable Bonds	28
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.97
LogP ≤ 5	1.92
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-hydroxydocosan-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-hydroxydocosan-2-yl]propanamide (CID 165232263) is N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydocosan-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-hydroxydocosan-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-hydroxydocosan-2-yl]propanamide is CCCCCCCCCCCCCCCCCCCC(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-hydroxydocosan-2-yl]propanamide?

The InChIKey is IXIGFIJUQBAUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H71NO13/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(41)25(38-29(42)4-2)24-48-36-34(47)32(45)35(28(23-40)50-36)51-37-33(46)31(44)30(43)27(22-39)49-37/h25-28,30-37,39-41,43-47H,3-24H2,1-2H3,(H,38,42).

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-hydroxydocosan-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-hydroxydocosan-2-yl]propanamide has a molecular weight of 737.97 g/mol, XLogP of 1.92, 28 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-hydroxydocosan-2-yl]propanamide is sourced from PubChem (CID 165232263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).