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

C40H81NO4 — CID 5322153

IUPACN-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]docosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C40H81NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(44)41-37(36-42)40(45)38(43)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h37-38,40,42-43,45H,3-36H2,1-2H3,(H,41,44)/t37-,38+,40-/m0/s1
InChIKeyCIMNZQFRNXDRER-HIERITDVSA-N
MW640.09 g/mol
LogP11.10
Rot. Bonds37

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

N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]docosanamide (PubChem CID 5322153) has the molecular formula C40H81NO4 and a molecular weight of 640.09 g/mol. Its IUPAC name is N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]docosanamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]docosanamide
PubChem CID5322153
Molecular FormulaC40H81NO4
Molecular Weight640.09 g/mol
Exact Mass639.62
IUPAC NameN-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]docosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C40H81NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(44)41-37(36-42)40(45)38(43)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h37-38,40,42-43,45H,3-36H2,1-2H3,(H,41,44)/t37-,38+,40-/m0/s1
InChIKeyCIMNZQFRNXDRER-HIERITDVSA-N
XLogP11.10
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.09
LogP ≤ 511.10
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]docosanamide?
The IUPAC name of N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]docosanamide (CID 5322153) is N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]docosanamide.
What is the SMILES notation for N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]docosanamide?
The canonical SMILES for N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]docosanamide is CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.
What is the InChIKey of N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]docosanamide?
The InChIKey is CIMNZQFRNXDRER-HIERITDVSA-N. The full InChI is InChI=1S/C40H81NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(44)41-37(36-42)40(45)38(43)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h37-38,40,42-43,45H,3-36H2,1-2H3,(H,41,44)/t37-,38+,40-/m0/s1.
What are the key properties of N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]docosanamide?
N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]docosanamide has a molecular weight of 640.09 g/mol, XLogP of 11.10, 37 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]docosanamide is sourced from PubChem (CID 5322153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).