N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]octanamide

C26H53NO4 — CID 11517895

IUPACN-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]octanamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCC
InChIInChI=1S/C26H53NO4/c1-3-5-7-9-10-11-12-13-14-15-17-18-20-24(29)26(31)23(22-28)27-25(30)21-19-16-8-6-4-2/h23-24,26,28-29,31H,3-22H2,1-2H3,(H,27,30)/t23-,24+,26-/m0/s1
InChIKeyXQNJLWJVISBYSS-GSLIJJQTSA-N
MW443.71 g/mol
LogP5.64
Rot. Bonds23

About N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]octanamide

N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]octanamide (PubChem CID 11517895) has the molecular formula C26H53NO4 and a molecular weight of 443.71 g/mol. Its IUPAC name is N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]octanamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]octanamide
PubChem CID11517895
Molecular FormulaC26H53NO4
Molecular Weight443.71 g/mol
Exact Mass443.40
IUPAC NameN-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]octanamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCC
InChIInChI=1S/C26H53NO4/c1-3-5-7-9-10-11-12-13-14-15-17-18-20-24(29)26(31)23(22-28)27-25(30)21-19-16-8-6-4-2/h23-24,26,28-29,31H,3-22H2,1-2H3,(H,27,30)/t23-,24+,26-/m0/s1
InChIKeyXQNJLWJVISBYSS-GSLIJJQTSA-N
XLogP5.64
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.71
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]octanamide?
The IUPAC name of N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]octanamide (CID 11517895) is N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]octanamide.
What is the SMILES notation for N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]octanamide?
The canonical SMILES for N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]octanamide is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCC.
What is the InChIKey of N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]octanamide?
The InChIKey is XQNJLWJVISBYSS-GSLIJJQTSA-N. The full InChI is InChI=1S/C26H53NO4/c1-3-5-7-9-10-11-12-13-14-15-17-18-20-24(29)26(31)23(22-28)27-25(30)21-19-16-8-6-4-2/h23-24,26,28-29,31H,3-22H2,1-2H3,(H,27,30)/t23-,24+,26-/m0/s1.
What are the key properties of N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]octanamide?
N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]octanamide has a molecular weight of 443.71 g/mol, XLogP of 5.64, 23 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]octanamide is sourced from PubChem (CID 11517895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).