N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tricosanamide

C41H83NO3 — CID 53481049

IUPACN-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tricosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C41H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h39-40,43-44H,3-38H2,1-2H3,(H,42,45)/t39-,40+/m0/s1
InChIKeyFTSDYFFYZJTACJ-IOLBBIBUSA-N
MW638.12 g/mol
LogP12.52
Rot. Bonds38

About N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tricosanamide

N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tricosanamide (PubChem CID 53481049) has the molecular formula C41H83NO3 and a molecular weight of 638.12 g/mol. Its IUPAC name is N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tricosanamide.

Molecular Properties

Compound NameN-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tricosanamide
PubChem CID53481049
Molecular FormulaC41H83NO3
Molecular Weight638.12 g/mol
Exact Mass637.64
IUPAC NameN-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tricosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C41H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h39-40,43-44H,3-38H2,1-2H3,(H,42,45)/t39-,40+/m0/s1
InChIKeyFTSDYFFYZJTACJ-IOLBBIBUSA-N
XLogP12.52
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.12
LogP ≤ 512.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ceramide 3
CID 9898642
Ceramide NG
CID 5283573
N-Palmitoyldihydrosphingomyelin
CID 9939965
Cer(d18:0/26:0)
CID 644245
N-(hexadecanoyl)-sphinganine
CID 5283572
C20 Dihydroceramide
CID 5283574
N-(docosanoyl)-sphinganine
CID 5283575
N-tetracosanoylsphinganine
CID 5283577
SM(d18:0/24:0)
CID 44260134
SM(d18:0/14:0)
CID 44260138
Hydroxypalmitoyl Sphinganine
CID 9959390
Ceramide AP
CID 44625889

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tricosanamide?
The IUPAC name of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tricosanamide (CID 53481049) is N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tricosanamide.
What is the SMILES notation for N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tricosanamide?
The canonical SMILES for N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tricosanamide is CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC.
What is the InChIKey of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tricosanamide?
The InChIKey is FTSDYFFYZJTACJ-IOLBBIBUSA-N. The full InChI is InChI=1S/C41H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h39-40,43-44H,3-38H2,1-2H3,(H,42,45)/t39-,40+/m0/s1.
What are the key properties of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tricosanamide?
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tricosanamide has a molecular weight of 638.12 g/mol, XLogP of 12.52, 38 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tricosanamide is sourced from PubChem (CID 53481049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).