N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhenicosan-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-hydroxyhenicosan-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-hydroxyhenicosan-2-yl]propanamide (PubChem CID 165187725) has the molecular formula C36H69NO13 and a molecular weight of 723.94 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-hydroxyhenicosan-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-hydroxyhenicosan-2-yl]propanamide
PubChem CID	165187725
Molecular Formula	C36H69NO13
Molecular Weight	723.94 g/mol
Exact Mass	723.48
IUPAC Name	N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhenicosan-2-yl]propanamide
SMILES	CCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CC
InChI	InChI=1S/C36H69NO13/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(40)24(37-28(41)4-2)23-47-35-33(46)31(44)34(27(22-39)49-35)50-36-32(45)30(43)29(42)26(21-38)48-36/h24-27,29-36,38-40,42-46H,3-23H2,1-2H3,(H,37,41)
InChIKey	BBZIEZQUWREIIG-UHFFFAOYSA-N
XLogP	1.53
TPSA	227.86 Å²
H-Bond Donors	9
H-Bond Acceptors	13
Rotatable Bonds	27
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	723.94
LogP ≤ 5	1.53
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-hydroxyhenicosan-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-hydroxyhenicosan-2-yl]propanamide (CID 165187725) is N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhenicosan-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-hydroxyhenicosan-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-hydroxyhenicosan-2-yl]propanamide is CCCCCCCCCCCCCCCCCCC(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-hydroxyhenicosan-2-yl]propanamide?

The InChIKey is BBZIEZQUWREIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H69NO13/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(40)24(37-28(41)4-2)23-47-35-33(46)31(44)34(27(22-39)49-35)50-36-32(45)30(43)29(42)26(21-38)48-36/h24-27,29-36,38-40,42-46H,3-23H2,1-2H3,(H,37,41).

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-hydroxyhenicosan-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-hydroxyhenicosan-2-yl]propanamide has a molecular weight of 723.94 g/mol, XLogP of 1.53, 27 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-hydroxyhenicosan-2-yl]propanamide is sourced from PubChem (CID 165187725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).