N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacos-4-en-2-yl]hexadecanamide

C47H91NO8 — CID 138176820

IUPACN-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacos-4-en-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C47H91NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-41(50)40(39-55-47-46(54)45(53)44(52)42(38-49)56-47)48-43(51)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h34,36,40-42,44-47,49-50,52-54H,3-33,35,37-39H2,1-2H3,(H,48,51)/b36-34+
InChIKeyIHLDHNYHLGHDOJ-JMUUFCRMSA-N
MW798.24 g/mol
LogP10.12
Rot. Bonds40

About N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacos-4-en-2-yl]hexadecanamide

N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacos-4-en-2-yl]hexadecanamide (PubChem CID 138176820) has the molecular formula C47H91NO8 and a molecular weight of 798.24 g/mol. Its IUPAC name is N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacos-4-en-2-yl]hexadecanamide.

Molecular Properties

Compound NameN-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacos-4-en-2-yl]hexadecanamide
PubChem CID138176820
Molecular FormulaC47H91NO8
Molecular Weight798.24 g/mol
Exact Mass797.67
IUPAC NameN-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacos-4-en-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C47H91NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-41(50)40(39-55-47-46(54)45(53)44(52)42(38-49)56-47)48-43(51)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h34,36,40-42,44-47,49-50,52-54H,3-33,35,37-39H2,1-2H3,(H,48,51)/b36-34+
InChIKeyIHLDHNYHLGHDOJ-JMUUFCRMSA-N
XLogP10.12
TPSA148.71 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.24
LogP ≤ 510.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]docosanamide
CID 134726298
N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]hexadecanamide
CID 72968829
N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]octadecanamide
CID 134723163
N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]hexadecanamide
CID 138291693
N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-4-en-2-yl]dodecanamide
CID 138241430
N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]henicosanamide
CID 134739023
N-[(E,2S,3R)-3-hydroxy-1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]octadecanamide
CID 135039461
N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]tetradecanamide
CID 138233713
N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-4-en-2-yl]heptacosanamide
CID 138250490
N-[(E)-3-hydroxy-1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]hexacosanamide
CID 10212931
N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-4-en-2-yl]hexacosanamide
CID 134753899
N-[(E,2S,3R)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]hexadecanamide
CID 45039325

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacos-4-en-2-yl]hexadecanamide?
The IUPAC name of N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacos-4-en-2-yl]hexadecanamide (CID 138176820) is N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacos-4-en-2-yl]hexadecanamide.
What is the SMILES notation for N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacos-4-en-2-yl]hexadecanamide?
The canonical SMILES for N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacos-4-en-2-yl]hexadecanamide is CCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacos-4-en-2-yl]hexadecanamide?
The InChIKey is IHLDHNYHLGHDOJ-JMUUFCRMSA-N. The full InChI is InChI=1S/C47H91NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-41(50)40(39-55-47-46(54)45(53)44(52)42(38-49)56-47)48-43(51)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h34,36,40-42,44-47,49-50,52-54H,3-33,35,37-39H2,1-2H3,(H,48,51)/b36-34+.
What are the key properties of N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacos-4-en-2-yl]hexadecanamide?
N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacos-4-en-2-yl]hexadecanamide has a molecular weight of 798.24 g/mol, XLogP of 10.12, 40 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacos-4-en-2-yl]hexadecanamide is sourced from PubChem (CID 138176820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).