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

C62H121NO8 — CID 138288604

IUPACN-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]dotetracontanamide
SMILESCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C62H121NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-58(66)63-55(56(65)51-49-47-45-43-12-10-8-6-4-2)54-70-62-61(69)60(68)59(67)57(53-64)71-62/h49,51,55-57,59-62,64-65,67-69H,3-48,50,52-54H2,1-2H3,(H,63,66)/b51-49+
InChIKeyWJQPVYNPGHCJLD-KGVURLERSA-N
MW1008.65 g/mol
LogP15.97
Rot. Bonds55

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

N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]dotetracontanamide (PubChem CID 138288604) has the molecular formula C62H121NO8 and a molecular weight of 1008.65 g/mol. Its IUPAC name is N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]dotetracontanamide.

Molecular Properties

Compound NameN-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]dotetracontanamide
PubChem CID138288604
Molecular FormulaC62H121NO8
Molecular Weight1008.65 g/mol
Exact Mass1007.91
IUPAC NameN-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]dotetracontanamide
SMILESCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C62H121NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-58(66)63-55(56(65)51-49-47-45-43-12-10-8-6-4-2)54-70-62-61(69)60(68)59(67)57(53-64)71-62/h49,51,55-57,59-62,64-65,67-69H,3-48,50,52-54H2,1-2H3,(H,63,66)/b51-49+
InChIKeyWJQPVYNPGHCJLD-KGVURLERSA-N
XLogP15.97
TPSA148.71 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds55
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001008.65
LogP ≤ 515.97
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]oxytetradec-4-en-2-yl]dotetracontanamide?
The IUPAC name of N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]dotetracontanamide (CID 138288604) is N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]dotetracontanamide.
What is the SMILES notation for N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]dotetracontanamide?
The canonical SMILES for N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]dotetracontanamide is CCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]dotetracontanamide?
The InChIKey is WJQPVYNPGHCJLD-KGVURLERSA-N. The full InChI is InChI=1S/C62H121NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-58(66)63-55(56(65)51-49-47-45-43-12-10-8-6-4-2)54-70-62-61(69)60(68)59(67)57(53-64)71-62/h49,51,55-57,59-62,64-65,67-69H,3-48,50,52-54H2,1-2H3,(H,63,66)/b51-49+.
What are the key properties of N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]dotetracontanamide?
N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]dotetracontanamide has a molecular weight of 1008.65 g/mol, XLogP of 15.97, 55 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]oxytetradec-4-en-2-yl]dotetracontanamide is sourced from PubChem (CID 138288604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).