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]nonadecanamide

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]nonadecanamide

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]nonadecanamide (PubChem CID 165321092) has the molecular formula C52H101NO13 and a molecular weight of 948.37 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]nonadecanamide.

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]nonadecanamide
PubChem CID	165321092
Molecular Formula	C52H101NO13
Molecular Weight	948.37 g/mol
Exact Mass	947.73
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]nonadecanamide
SMILES	CCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCC
InChI	InChI=1S/C52H101NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(56)40(53-44(57)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)39-63-51-49(62)47(60)50(43(38-55)65-51)66-52-48(61)46(59)45(58)42(37-54)64-52/h40-43,45-52,54-56,58-62H,3-39H2,1-2H3,(H,53,57)
InChIKey	XFTCPOWVNOLOFF-UHFFFAOYSA-N
XLogP	7.78
TPSA	227.86 Å²
H-Bond Donors	9
H-Bond Acceptors	13
Rotatable Bonds	43
Heavy Atoms	66
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	948.37
LogP ≤ 5	7.78
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]nonadecanamide?

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]nonadecanamide (CID 165321092) 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]nonadecanamide.

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]nonadecanamide?

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]nonadecanamide is CCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCC.

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]nonadecanamide?

The InChIKey is XFTCPOWVNOLOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H101NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(56)40(53-44(57)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)39-63-51-49(62)47(60)50(43(38-55)65-51)66-52-48(61)46(59)45(58)42(37-54)64-52/h40-43,45-52,54-56,58-62H,3-39H2,1-2H3,(H,53,57).

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]nonadecanamide?

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]nonadecanamide has a molecular weight of 948.37 g/mol, XLogP of 7.78, 43 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]nonadecanamide is sourced from PubChem (CID 165321092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).