N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]acetamide

C24H47NO9 — CID 139291887

IUPACN-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]acetamide
SMILESCCCCCCCCCCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(C)=O
InChIInChI=1S/C24H47NO9/c1-3-4-5-6-7-8-9-10-11-12-13-18(28)20(29)17(25-16(2)27)15-33-24-23(32)22(31)21(30)19(14-26)34-24/h17-24,26,28-32H,3-15H2,1-2H3,(H,25,27)
InChIKeyIAPUZRMYFXZQIM-UHFFFAOYSA-N
MW493.64 g/mol
LogP0.34
Rot. Bonds18

About N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]acetamide

N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]acetamide (PubChem CID 139291887) has the molecular formula C24H47NO9 and a molecular weight of 493.64 g/mol. Its IUPAC name is N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]acetamide.

Molecular Properties

Compound NameN-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]acetamide
PubChem CID139291887
Molecular FormulaC24H47NO9
Molecular Weight493.64 g/mol
Exact Mass493.33
IUPAC NameN-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]acetamide
SMILESCCCCCCCCCCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(C)=O
InChIInChI=1S/C24H47NO9/c1-3-4-5-6-7-8-9-10-11-12-13-18(28)20(29)17(25-16(2)27)15-33-24-23(32)22(31)21(30)19(14-26)34-24/h17-24,26,28-32H,3-15H2,1-2H3,(H,25,27)
InChIKeyIAPUZRMYFXZQIM-UHFFFAOYSA-N
XLogP0.34
TPSA168.94 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.64
LogP ≤ 50.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]acetamide?
The IUPAC name of N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]acetamide (CID 139291887) is N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]acetamide.
What is the SMILES notation for N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]acetamide?
The canonical SMILES for N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]acetamide is CCCCCCCCCCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(C)=O.
What is the InChIKey of N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]acetamide?
The InChIKey is IAPUZRMYFXZQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47NO9/c1-3-4-5-6-7-8-9-10-11-12-13-18(28)20(29)17(25-16(2)27)15-33-24-23(32)22(31)21(30)19(14-26)34-24/h17-24,26,28-32H,3-15H2,1-2H3,(H,25,27).
What are the key properties of N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]acetamide?
N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]acetamide has a molecular weight of 493.64 g/mol, XLogP of 0.34, 18 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]acetamide is sourced from PubChem (CID 139291887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).