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

C34H69NO3 — CID 5283572

IUPACN-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C34H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1
InChIKeyGCGTXOVNNFGTPQ-JHOUSYSJSA-N
MW539.93 g/mol
LogP9.79
Rot. Bonds31

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

N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide (PubChem CID 5283572) has the molecular formula C34H69NO3 and a molecular weight of 539.93 g/mol. Its IUPAC name is N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide.

Molecular Properties

Compound NameN-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide
PubChem CID5283572
Molecular FormulaC34H69NO3
Molecular Weight539.93 g/mol
Exact Mass539.53
IUPAC NameN-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C34H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1
InChIKeyGCGTXOVNNFGTPQ-JHOUSYSJSA-N
XLogP9.79
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.93
LogP ≤ 59.79
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
N-((1S,2R)-2-Hydroxy-1-(hydroxymethyl)heptadecyl)acetamide
CID 6610273
SM(d18:0/14:0)
CID 44260138
Hydroxypalmitoyl Sphinganine
CID 9959390
Ceramide AP
CID 44625889
N,N'-Ethylenebis-12-hydroxystearamide
CID 61058
Cer(d18:0/26:0)
CID 644245
C20 Dihydroceramide
CID 5283574
N-(docosanoyl)-sphinganine
CID 5283575
N-tetracosanoylsphinganine
CID 5283577

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide?
The IUPAC name of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide (CID 5283572) is N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide.
What is the SMILES notation for N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide?
The canonical SMILES for N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC.
What is the InChIKey of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide?
The InChIKey is GCGTXOVNNFGTPQ-JHOUSYSJSA-N. The full InChI is InChI=1S/C34H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1.
What are the key properties of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide?
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide has a molecular weight of 539.93 g/mol, XLogP of 9.79, 31 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]hexadecanamide is sourced from PubChem (CID 5283572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).