(2R)-2-hydroxy-N-[(Z,2S,3S,4R)-1,3,4-trihydroxydocos-13-en-2-yl]hexadecanamide

C38H75NO5 — CID 11843312

IUPAC(2R)-2-hydroxy-N-[(Z,2S,3S,4R)-1,3,4-trihydroxydocos-13-en-2-yl]hexadecanamide
SMILESCCCCCCCC/C=C\CCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C38H75NO5/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-35(41)37(43)34(33-40)39-38(44)36(42)32-30-28-26-24-21-16-14-12-10-8-6-4-2/h17-18,34-37,40-43H,3-16,19-33H2,1-2H3,(H,39,44)/b18-17-/t34-,35+,36+,37-/m0/s1
InChIKeyNMJATLITVAZZIR-CMUKFXBPSA-N
MW626.02 g/mol
LogP9.06
Rot. Bonds34

About (2R)-2-hydroxy-N-[(Z,2S,3S,4R)-1,3,4-trihydroxydocos-13-en-2-yl]hexadecanamide

(2R)-2-hydroxy-N-[(Z,2S,3S,4R)-1,3,4-trihydroxydocos-13-en-2-yl]hexadecanamide (PubChem CID 11843312) has the molecular formula C38H75NO5 and a molecular weight of 626.02 g/mol. Its IUPAC name is (2R)-2-hydroxy-N-[(Z,2S,3S,4R)-1,3,4-trihydroxydocos-13-en-2-yl]hexadecanamide.

Molecular Properties

Compound Name(2R)-2-hydroxy-N-[(Z,2S,3S,4R)-1,3,4-trihydroxydocos-13-en-2-yl]hexadecanamide
PubChem CID11843312
Molecular FormulaC38H75NO5
Molecular Weight626.02 g/mol
Exact Mass625.56
IUPAC Name(2R)-2-hydroxy-N-[(Z,2S,3S,4R)-1,3,4-trihydroxydocos-13-en-2-yl]hexadecanamide
SMILESCCCCCCCC/C=C\CCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C38H75NO5/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-35(41)37(43)34(33-40)39-38(44)36(42)32-30-28-26-24-21-16-14-12-10-8-6-4-2/h17-18,34-37,40-43H,3-16,19-33H2,1-2H3,(H,39,44)/b18-17-/t34-,35+,36+,37-/m0/s1
InChIKeyNMJATLITVAZZIR-CMUKFXBPSA-N
XLogP9.06
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.02
LogP ≤ 59.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-N-[(Z,2S,3S,4R)-1,3,4-trihydroxydocos-13-en-2-yl]hexadecanamide?
The IUPAC name of (2R)-2-hydroxy-N-[(Z,2S,3S,4R)-1,3,4-trihydroxydocos-13-en-2-yl]hexadecanamide (CID 11843312) is (2R)-2-hydroxy-N-[(Z,2S,3S,4R)-1,3,4-trihydroxydocos-13-en-2-yl]hexadecanamide.
What is the SMILES notation for (2R)-2-hydroxy-N-[(Z,2S,3S,4R)-1,3,4-trihydroxydocos-13-en-2-yl]hexadecanamide?
The canonical SMILES for (2R)-2-hydroxy-N-[(Z,2S,3S,4R)-1,3,4-trihydroxydocos-13-en-2-yl]hexadecanamide is CCCCCCCC/C=C\CCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)[C@H](O)CCCCCCCCCCCCCC.
What is the InChIKey of (2R)-2-hydroxy-N-[(Z,2S,3S,4R)-1,3,4-trihydroxydocos-13-en-2-yl]hexadecanamide?
The InChIKey is NMJATLITVAZZIR-CMUKFXBPSA-N. The full InChI is InChI=1S/C38H75NO5/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-35(41)37(43)34(33-40)39-38(44)36(42)32-30-28-26-24-21-16-14-12-10-8-6-4-2/h17-18,34-37,40-43H,3-16,19-33H2,1-2H3,(H,39,44)/b18-17-/t34-,35+,36+,37-/m0/s1.
What are the key properties of (2R)-2-hydroxy-N-[(Z,2S,3S,4R)-1,3,4-trihydroxydocos-13-en-2-yl]hexadecanamide?
(2R)-2-hydroxy-N-[(Z,2S,3S,4R)-1,3,4-trihydroxydocos-13-en-2-yl]hexadecanamide has a molecular weight of 626.02 g/mol, XLogP of 9.06, 34 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-N-[(Z,2S,3S,4R)-1,3,4-trihydroxydocos-13-en-2-yl]hexadecanamide is sourced from PubChem (CID 11843312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).