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]hentriacontanamide

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]hentriacontanamide

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]hentriacontanamide (PubChem CID 165319701) has the molecular formula C51H99NO13 and a molecular weight of 934.35 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]hentriacontanamide.

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]hentriacontanamide
PubChem CID	165319701
Molecular Formula	C51H99NO13
Molecular Weight	934.35 g/mol
Exact Mass	933.71
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]hentriacontanamide
SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)CCCCC
InChI	InChI=1S/C51H99NO13/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-43(56)52-39(40(55)34-32-6-4-2)38-62-50-48(61)46(59)49(42(37-54)64-50)65-51-47(60)45(58)44(57)41(36-53)63-51/h39-42,44-51,53-55,57-61H,3-38H2,1-2H3,(H,52,56)
InChIKey	XACAIVWGKZGJOT-UHFFFAOYSA-N
XLogP	7.39
TPSA	227.86 Å²
H-Bond Donors	9
H-Bond Acceptors	13
Rotatable Bonds	42
Heavy Atoms	65
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	934.35
LogP ≤ 5	7.39
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]hentriacontanamide?

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]hentriacontanamide (CID 165319701) 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]hentriacontanamide.

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]hentriacontanamide?

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]hentriacontanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)CCCCC.

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]hentriacontanamide?

The InChIKey is XACAIVWGKZGJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H99NO13/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-43(56)52-39(40(55)34-32-6-4-2)38-62-50-48(61)46(59)49(42(37-54)64-50)65-51-47(60)45(58)44(57)41(36-53)63-51/h39-42,44-51,53-55,57-61H,3-38H2,1-2H3,(H,52,56).

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]hentriacontanamide?

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]hentriacontanamide has a molecular weight of 934.35 g/mol, XLogP of 7.39, 42 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]hentriacontanamide is sourced from PubChem (CID 165319701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).