N-[(2S,3S,4R)-1,3,4-trihydroxypentadecan-2-yl]hexadecanamide

C31H63NO4 — CID 138961635

IUPACN-[(2S,3S,4R)-1,3,4-trihydroxypentadecan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC
InChIInChI=1S/C31H63NO4/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-30(35)32-28(27-33)31(36)29(34)25-23-21-19-17-12-10-8-6-4-2/h28-29,31,33-34,36H,3-27H2,1-2H3,(H,32,35)/t28-,29+,31-/m0/s1
InChIKeyIBCHNZWBQWAYRX-FLBADVGZSA-N
MW513.85 g/mol
LogP7.59
Rot. Bonds28

About N-[(2S,3S,4R)-1,3,4-trihydroxypentadecan-2-yl]hexadecanamide

N-[(2S,3S,4R)-1,3,4-trihydroxypentadecan-2-yl]hexadecanamide (PubChem CID 138961635) has the molecular formula C31H63NO4 and a molecular weight of 513.85 g/mol. Its IUPAC name is N-[(2S,3S,4R)-1,3,4-trihydroxypentadecan-2-yl]hexadecanamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-1,3,4-trihydroxypentadecan-2-yl]hexadecanamide
PubChem CID138961635
Molecular FormulaC31H63NO4
Molecular Weight513.85 g/mol
Exact Mass513.48
IUPAC NameN-[(2S,3S,4R)-1,3,4-trihydroxypentadecan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC
InChIInChI=1S/C31H63NO4/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-30(35)32-28(27-33)31(36)29(34)25-23-21-19-17-12-10-8-6-4-2/h28-29,31,33-34,36H,3-27H2,1-2H3,(H,32,35)/t28-,29+,31-/m0/s1
InChIKeyIBCHNZWBQWAYRX-FLBADVGZSA-N
XLogP7.59
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.85
LogP ≤ 57.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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,3S,4R)-1,3,4-trihydroxypentadecan-2-yl]hexadecanamide?
The IUPAC name of N-[(2S,3S,4R)-1,3,4-trihydroxypentadecan-2-yl]hexadecanamide (CID 138961635) is N-[(2S,3S,4R)-1,3,4-trihydroxypentadecan-2-yl]hexadecanamide.
What is the SMILES notation for N-[(2S,3S,4R)-1,3,4-trihydroxypentadecan-2-yl]hexadecanamide?
The canonical SMILES for N-[(2S,3S,4R)-1,3,4-trihydroxypentadecan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC.
What is the InChIKey of N-[(2S,3S,4R)-1,3,4-trihydroxypentadecan-2-yl]hexadecanamide?
The InChIKey is IBCHNZWBQWAYRX-FLBADVGZSA-N. The full InChI is InChI=1S/C31H63NO4/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-30(35)32-28(27-33)31(36)29(34)25-23-21-19-17-12-10-8-6-4-2/h28-29,31,33-34,36H,3-27H2,1-2H3,(H,32,35)/t28-,29+,31-/m0/s1.
What are the key properties of N-[(2S,3S,4R)-1,3,4-trihydroxypentadecan-2-yl]hexadecanamide?
N-[(2S,3S,4R)-1,3,4-trihydroxypentadecan-2-yl]hexadecanamide has a molecular weight of 513.85 g/mol, XLogP of 7.59, 28 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-1,3,4-trihydroxypentadecan-2-yl]hexadecanamide is sourced from PubChem (CID 138961635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).