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

C37H75NO3 — CID 118797949

IUPACN-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]icosanamide
SMILESCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C37H75NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23-26-29-32-37(41)38-35(33-39)36(40)31-28-25-22-20-19-21-24-27-30-34(3)5-2/h34-36,39-40H,4-33H2,1-3H3,(H,38,41)/t34?,35-,36+/m0/s1
InChIKeyUYANNPYVALYQBS-CIDCSGNASA-N
MW582.01 g/mol
LogP10.81
Rot. Bonds33

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

N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]icosanamide (PubChem CID 118797949) has the molecular formula C37H75NO3 and a molecular weight of 582.01 g/mol. Its IUPAC name is N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]icosanamide.

Molecular Properties

Compound NameN-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]icosanamide
PubChem CID118797949
Molecular FormulaC37H75NO3
Molecular Weight582.01 g/mol
Exact Mass581.57
IUPAC NameN-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]icosanamide
SMILESCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C37H75NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23-26-29-32-37(41)38-35(33-39)36(40)31-28-25-22-20-19-21-24-27-30-34(3)5-2/h34-36,39-40H,4-33H2,1-3H3,(H,38,41)/t34?,35-,36+/m0/s1
InChIKeyUYANNPYVALYQBS-CIDCSGNASA-N
XLogP10.81
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.01
LogP ≤ 510.81
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]icosanamide?
The IUPAC name of N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]icosanamide (CID 118797949) is N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]icosanamide.
What is the SMILES notation for N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]icosanamide?
The canonical SMILES for N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]icosanamide is CCCCCCCCCCCCCCCCCCCC(=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]icosanamide?
The InChIKey is UYANNPYVALYQBS-CIDCSGNASA-N. The full InChI is InChI=1S/C37H75NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23-26-29-32-37(41)38-35(33-39)36(40)31-28-25-22-20-19-21-24-27-30-34(3)5-2/h34-36,39-40H,4-33H2,1-3H3,(H,38,41)/t34?,35-,36+/m0/s1.
What are the key properties of N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]icosanamide?
N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]icosanamide has a molecular weight of 582.01 g/mol, XLogP of 10.81, 33 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]icosanamide is sourced from PubChem (CID 118797949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).