[(2S,3R)-3-hydroxy-2-(octadecanoylamino)hexadecyl] acetate

C36H71NO4 — CID 10531327

IUPAC[(2S,3R)-3-hydroxy-2-(octadecanoylamino)hexadecyl] acetate
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC(C)=O)[C@H](O)CCCCCCCCCCCCC
InChIInChI=1S/C36H71NO4/c1-4-6-8-10-12-14-16-17-18-19-21-23-25-27-29-31-36(40)37-34(32-41-33(3)38)35(39)30-28-26-24-22-20-15-13-11-9-7-5-2/h34-35,39H,4-32H2,1-3H3,(H,37,40)/t34-,35+/m0/s1
InChIKeySRJXACDIZSIURQ-OIDHKYIRSA-N
MW581.97 g/mol
LogP10.36
Rot. Bonds32

About [(2S,3R)-3-hydroxy-2-(octadecanoylamino)hexadecyl] acetate

[(2S,3R)-3-hydroxy-2-(octadecanoylamino)hexadecyl] acetate (PubChem CID 10531327) has the molecular formula C36H71NO4 and a molecular weight of 581.97 g/mol. Its IUPAC name is [(2S,3R)-3-hydroxy-2-(octadecanoylamino)hexadecyl] acetate.

Molecular Properties

Compound Name[(2S,3R)-3-hydroxy-2-(octadecanoylamino)hexadecyl] acetate
PubChem CID10531327
Molecular FormulaC36H71NO4
Molecular Weight581.97 g/mol
Exact Mass581.54
IUPAC Name[(2S,3R)-3-hydroxy-2-(octadecanoylamino)hexadecyl] acetate
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC(C)=O)[C@H](O)CCCCCCCCCCCCC
InChIInChI=1S/C36H71NO4/c1-4-6-8-10-12-14-16-17-18-19-21-23-25-27-29-31-36(40)37-34(32-41-33(3)38)35(39)30-28-26-24-22-20-15-13-11-9-7-5-2/h34-35,39H,4-32H2,1-3H3,(H,37,40)/t34-,35+/m0/s1
InChIKeySRJXACDIZSIURQ-OIDHKYIRSA-N
XLogP10.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.97
LogP ≤ 510.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-2-(hexacosanoylamino)-3-hydroxytetradecyl] dihydrogen phosphate
CID 134737725
[3-hydroxy-2-(tetracosanoylamino)octadecyl] dihydrogen phosphate
CID 139035392
[(2S,3R)-3-hydroxy-2-(tetracosanoylamino)nonadecyl] dihydrogen phosphate
CID 134748252
N-[(2S,3R)-1,3-dihydroxypentadecan-2-yl]nonadecanamide
CID 134748261
N-(1,3-dihydroxyheptadecan-2-yl)henicosanamide
CID 132994418
N-(1,3-dihydroxydocosan-2-yl)tridecanamide
CID 132994852
N-(1,3-dihydroxynonacosan-2-yl)hexadecanamide
CID 138272170
N-(1,3-dihydroxynonadecan-2-yl)triacontanamide
CID 138226713
N-[(2S,3R)-1,3-dihydroxyhenicosan-2-yl]octadecanamide
CID 134766399
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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-hydroxy-2-(octadecanoylamino)hexadecyl] acetate?
The IUPAC name of [(2S,3R)-3-hydroxy-2-(octadecanoylamino)hexadecyl] acetate (CID 10531327) is [(2S,3R)-3-hydroxy-2-(octadecanoylamino)hexadecyl] acetate.
What is the SMILES notation for [(2S,3R)-3-hydroxy-2-(octadecanoylamino)hexadecyl] acetate?
The canonical SMILES for [(2S,3R)-3-hydroxy-2-(octadecanoylamino)hexadecyl] acetate is CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC(C)=O)[C@H](O)CCCCCCCCCCCCC.
What is the InChIKey of [(2S,3R)-3-hydroxy-2-(octadecanoylamino)hexadecyl] acetate?
The InChIKey is SRJXACDIZSIURQ-OIDHKYIRSA-N. The full InChI is InChI=1S/C36H71NO4/c1-4-6-8-10-12-14-16-17-18-19-21-23-25-27-29-31-36(40)37-34(32-41-33(3)38)35(39)30-28-26-24-22-20-15-13-11-9-7-5-2/h34-35,39H,4-32H2,1-3H3,(H,37,40)/t34-,35+/m0/s1.
What are the key properties of [(2S,3R)-3-hydroxy-2-(octadecanoylamino)hexadecyl] acetate?
[(2S,3R)-3-hydroxy-2-(octadecanoylamino)hexadecyl] acetate has a molecular weight of 581.97 g/mol, XLogP of 10.36, 32 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-hydroxy-2-(octadecanoylamino)hexadecyl] acetate is sourced from PubChem (CID 10531327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).