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

C33H67NO3 — CID 139554578

IUPACN-[(2S,3R)-1-hydroxy-3-methoxyhexadecan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCC)OC
InChIInChI=1S/C33H67NO3/c1-4-6-8-10-12-14-16-17-19-21-23-25-27-29-33(36)34-31(30-35)32(37-3)28-26-24-22-20-18-15-13-11-9-7-5-2/h31-32,35H,4-30H2,1-3H3,(H,34,36)/t31-,32+/m0/s1
InChIKeyRWZMPKOWVNDOFR-AJQTZOPKSA-N
MW525.90 g/mol
LogP9.66
Rot. Bonds30

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

N-[(2S,3R)-1-hydroxy-3-methoxyhexadecan-2-yl]hexadecanamide (PubChem CID 139554578) has the molecular formula C33H67NO3 and a molecular weight of 525.90 g/mol. Its IUPAC name is N-[(2S,3R)-1-hydroxy-3-methoxyhexadecan-2-yl]hexadecanamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-hydroxy-3-methoxyhexadecan-2-yl]hexadecanamide
PubChem CID139554578
Molecular FormulaC33H67NO3
Molecular Weight525.90 g/mol
Exact Mass525.51
IUPAC NameN-[(2S,3R)-1-hydroxy-3-methoxyhexadecan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCC)OC
InChIInChI=1S/C33H67NO3/c1-4-6-8-10-12-14-16-17-19-21-23-25-27-29-33(36)34-31(30-35)32(37-3)28-26-24-22-20-18-15-13-11-9-7-5-2/h31-32,35H,4-30H2,1-3H3,(H,34,36)/t31-,32+/m0/s1
InChIKeyRWZMPKOWVNDOFR-AJQTZOPKSA-N
XLogP9.66
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.90
LogP ≤ 59.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-dihydroxynonadecan-2-yl)triacontanamide
CID 138226713
N-[(2S,3R)-1,3-dihydroxyhenicosan-2-yl]octadecanamide
CID 134766399
N-(1,3-dihydroxytetradecan-2-yl)nonadecanamide
CID 132994093
N-(1,3-dihydroxyhexadecan-2-yl)hexadecanamide
CID 18006680
N-(1,3-dihydroxynonacosan-2-yl)heptadecanamide
CID 138282108
N-(1,3-dihydroxyicosan-2-yl)octatriacontanamide
CID 138249759
N-(1,3-dihydroxytricosan-2-yl)dotetracontanamide
CID 138129007
N-(1,3-dihydroxyhexacosan-2-yl)henicosanamide
CID 138311427
N-(1,3-dihydroxytriacontan-2-yl)hexadecanamide
CID 138180792
N-(1,3-dihydroxyheptadecan-2-yl)octacosanamide
CID 138221385
N-(1,3-dihydroxytetradecan-2-yl)hentriacontanamide
CID 138137610
N-(1,3-dihydroxyoctacosan-2-yl)hexadecanamide
CID 138148821

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-hydroxy-3-methoxyhexadecan-2-yl]hexadecanamide?
The IUPAC name of N-[(2S,3R)-1-hydroxy-3-methoxyhexadecan-2-yl]hexadecanamide (CID 139554578) is N-[(2S,3R)-1-hydroxy-3-methoxyhexadecan-2-yl]hexadecanamide.
What is the SMILES notation for N-[(2S,3R)-1-hydroxy-3-methoxyhexadecan-2-yl]hexadecanamide?
The canonical SMILES for N-[(2S,3R)-1-hydroxy-3-methoxyhexadecan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCC)OC.
What is the InChIKey of N-[(2S,3R)-1-hydroxy-3-methoxyhexadecan-2-yl]hexadecanamide?
The InChIKey is RWZMPKOWVNDOFR-AJQTZOPKSA-N. The full InChI is InChI=1S/C33H67NO3/c1-4-6-8-10-12-14-16-17-19-21-23-25-27-29-33(36)34-31(30-35)32(37-3)28-26-24-22-20-18-15-13-11-9-7-5-2/h31-32,35H,4-30H2,1-3H3,(H,34,36)/t31-,32+/m0/s1.
What are the key properties of N-[(2S,3R)-1-hydroxy-3-methoxyhexadecan-2-yl]hexadecanamide?
N-[(2S,3R)-1-hydroxy-3-methoxyhexadecan-2-yl]hexadecanamide has a molecular weight of 525.90 g/mol, XLogP of 9.66, 30 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-hydroxy-3-methoxyhexadecan-2-yl]hexadecanamide is sourced from PubChem (CID 139554578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).