N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]tetracosanamide

C41H83NO3 — CID 118797944

IUPACN-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]tetracosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C41H83NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-30-33-36-41(45)42-39(37-43)40(44)35-32-29-26-24-23-25-28-31-34-38(3)5-2/h38-40,43-44H,4-37H2,1-3H3,(H,42,45)/t38?,39-,40+/m0/s1
InChIKeyFFPCPCUQRSSBKV-SFHFHHNFSA-N
MW638.12 g/mol
LogP12.37
Rot. Bonds37

About N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]tetracosanamide

N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]tetracosanamide (PubChem CID 118797944) has the molecular formula C41H83NO3 and a molecular weight of 638.12 g/mol. Its IUPAC name is N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]tetracosanamide.

Molecular Properties

Compound NameN-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]tetracosanamide
PubChem CID118797944
Molecular FormulaC41H83NO3
Molecular Weight638.12 g/mol
Exact Mass637.64
IUPAC NameN-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]tetracosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C41H83NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-30-33-36-41(45)42-39(37-43)40(44)35-32-29-26-24-23-25-28-31-34-38(3)5-2/h38-40,43-44H,4-37H2,1-3H3,(H,42,45)/t38?,39-,40+/m0/s1
InChIKeyFFPCPCUQRSSBKV-SFHFHHNFSA-N
XLogP12.37
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.12
LogP ≤ 512.37
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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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]tetracosanamide?
The IUPAC name of N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]tetracosanamide (CID 118797944) is N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]tetracosanamide.
What is the SMILES notation for N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]tetracosanamide?
The canonical SMILES for N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]tetracosanamide is CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCC(C)CC.
What is the InChIKey of N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]tetracosanamide?
The InChIKey is FFPCPCUQRSSBKV-SFHFHHNFSA-N. The full InChI is InChI=1S/C41H83NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-30-33-36-41(45)42-39(37-43)40(44)35-32-29-26-24-23-25-28-31-34-38(3)5-2/h38-40,43-44H,4-37H2,1-3H3,(H,42,45)/t38?,39-,40+/m0/s1.
What are the key properties of N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]tetracosanamide?
N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]tetracosanamide has a molecular weight of 638.12 g/mol, XLogP of 12.37, 37 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-dihydroxy-14-methylhexadecan-2-yl]tetracosanamide is sourced from PubChem (CID 118797944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).