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

C43H83NO8 — CID 138156035

IUPACN-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicos-4-en-2-yl]heptadecanamide
SMILESCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C43H83NO8/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(46)36(35-51-43-42(50)41(49)40(48)38(34-45)52-43)44-39(47)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h30,32,36-38,40-43,45-46,48-50H,3-29,31,33-35H2,1-2H3,(H,44,47)/b32-30+
InChIKeyFUTUDIBVILGOTB-NHQGMKOOSA-N
MW742.14 g/mol
LogP8.56
Rot. Bonds36

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

N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicos-4-en-2-yl]heptadecanamide (PubChem CID 138156035) has the molecular formula C43H83NO8 and a molecular weight of 742.14 g/mol. Its IUPAC name is N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicos-4-en-2-yl]heptadecanamide.

Molecular Properties

Compound NameN-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicos-4-en-2-yl]heptadecanamide
PubChem CID138156035
Molecular FormulaC43H83NO8
Molecular Weight742.14 g/mol
Exact Mass741.61
IUPAC NameN-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicos-4-en-2-yl]heptadecanamide
SMILESCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C43H83NO8/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(46)36(35-51-43-42(50)41(49)40(48)38(34-45)52-43)44-39(47)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h30,32,36-38,40-43,45-46,48-50H,3-29,31,33-35H2,1-2H3,(H,44,47)/b32-30+
InChIKeyFUTUDIBVILGOTB-NHQGMKOOSA-N
XLogP8.56
TPSA148.71 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.14
LogP ≤ 58.56
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]oxyicos-4-en-2-yl]heptadecanamide?
The IUPAC name of N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicos-4-en-2-yl]heptadecanamide (CID 138156035) is N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicos-4-en-2-yl]heptadecanamide.
What is the SMILES notation for N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicos-4-en-2-yl]heptadecanamide?
The canonical SMILES for N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicos-4-en-2-yl]heptadecanamide is CCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicos-4-en-2-yl]heptadecanamide?
The InChIKey is FUTUDIBVILGOTB-NHQGMKOOSA-N. The full InChI is InChI=1S/C43H83NO8/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(46)36(35-51-43-42(50)41(49)40(48)38(34-45)52-43)44-39(47)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h30,32,36-38,40-43,45-46,48-50H,3-29,31,33-35H2,1-2H3,(H,44,47)/b32-30+.
What are the key properties of N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicos-4-en-2-yl]heptadecanamide?
N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicos-4-en-2-yl]heptadecanamide has a molecular weight of 742.14 g/mol, XLogP of 8.56, 36 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]oxyicos-4-en-2-yl]heptadecanamide is sourced from PubChem (CID 138156035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).