N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-32-hydroxydotriacontanamide

C50H99NO4 — CID 100992079

IUPACN-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-32-hydroxydotriacontanamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C50H99NO4/c1-2-3-4-5-6-7-8-26-29-32-35-38-41-44-49(54)48(47-53)51-50(55)45-42-39-36-33-30-27-24-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-25-28-31-34-37-40-43-46-52/h41,44,48-49,52-54H,2-40,42-43,45-47H2,1H3,(H,51,55)/b44-41+/t48-,49+/m0/s1
InChIKeyKTUFFKGQVWCEJY-FUEXHLDUSA-N
MW778.34 g/mol
LogP14.78
Rot. Bonds47

About N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-32-hydroxydotriacontanamide

N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-32-hydroxydotriacontanamide (PubChem CID 100992079) has the molecular formula C50H99NO4 and a molecular weight of 778.34 g/mol. Its IUPAC name is N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-32-hydroxydotriacontanamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-32-hydroxydotriacontanamide
PubChem CID100992079
Molecular FormulaC50H99NO4
Molecular Weight778.34 g/mol
Exact Mass777.76
IUPAC NameN-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-32-hydroxydotriacontanamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C50H99NO4/c1-2-3-4-5-6-7-8-26-29-32-35-38-41-44-49(54)48(47-53)51-50(55)45-42-39-36-33-30-27-24-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-25-28-31-34-37-40-43-46-52/h41,44,48-49,52-54H,2-40,42-43,45-47H2,1H3,(H,51,55)/b44-41+/t48-,49+/m0/s1
InChIKeyKTUFFKGQVWCEJY-FUEXHLDUSA-N
XLogP14.78
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds47
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.34
LogP ≤ 514.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-32-hydroxydotriacontanamide?
The IUPAC name of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-32-hydroxydotriacontanamide (CID 100992079) is N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-32-hydroxydotriacontanamide.
What is the SMILES notation for N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-32-hydroxydotriacontanamide?
The canonical SMILES for N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-32-hydroxydotriacontanamide is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO.
What is the InChIKey of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-32-hydroxydotriacontanamide?
The InChIKey is KTUFFKGQVWCEJY-FUEXHLDUSA-N. The full InChI is InChI=1S/C50H99NO4/c1-2-3-4-5-6-7-8-26-29-32-35-38-41-44-49(54)48(47-53)51-50(55)45-42-39-36-33-30-27-24-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-25-28-31-34-37-40-43-46-52/h41,44,48-49,52-54H,2-40,42-43,45-47H2,1H3,(H,51,55)/b44-41+/t48-,49+/m0/s1.
What are the key properties of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-32-hydroxydotriacontanamide?
N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-32-hydroxydotriacontanamide has a molecular weight of 778.34 g/mol, XLogP of 14.78, 47 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-32-hydroxydotriacontanamide is sourced from PubChem (CID 100992079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).