(E)-N-[(E,2S,3R)-1,3-dihydroxyhenicos-4-en-2-yl]icos-11-enamide

C41H79NO3 — CID 134743621

IUPAC(E)-N-[(E,2S,3R)-1,3-dihydroxyhenicos-4-en-2-yl]icos-11-enamide
SMILESCCCCCCCC/C=C/CCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCCCCCC
InChIInChI=1S/C41H79NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,34,36,39-40,43-44H,3-16,18,20-33,35,37-38H2,1-2H3,(H,42,45)/b19-17+,36-34+/t39-,40+/m0/s1
InChIKeyKGBHRKPYTHZBDX-AUBCQXODSA-N
MW634.09 g/mol
LogP12.07
Rot. Bonds36

About (E)-N-[(E,2S,3R)-1,3-dihydroxyhenicos-4-en-2-yl]icos-11-enamide

(E)-N-[(E,2S,3R)-1,3-dihydroxyhenicos-4-en-2-yl]icos-11-enamide (PubChem CID 134743621) has the molecular formula C41H79NO3 and a molecular weight of 634.09 g/mol. Its IUPAC name is (E)-N-[(E,2S,3R)-1,3-dihydroxyhenicos-4-en-2-yl]icos-11-enamide.

Molecular Properties

Compound Name(E)-N-[(E,2S,3R)-1,3-dihydroxyhenicos-4-en-2-yl]icos-11-enamide
PubChem CID134743621
Molecular FormulaC41H79NO3
Molecular Weight634.09 g/mol
Exact Mass633.61
IUPAC Name(E)-N-[(E,2S,3R)-1,3-dihydroxyhenicos-4-en-2-yl]icos-11-enamide
SMILESCCCCCCCC/C=C/CCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCCCCCC
InChIInChI=1S/C41H79NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,34,36,39-40,43-44H,3-16,18,20-33,35,37-38H2,1-2H3,(H,42,45)/b19-17+,36-34+/t39-,40+/m0/s1
InChIKeyKGBHRKPYTHZBDX-AUBCQXODSA-N
XLogP12.07
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.09
LogP ≤ 512.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

(E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]octadec-9-enamide
CID 134760225
(Z)-N-[(E)-1,3-dihydroxypentadec-4-en-2-yl]nonadec-9-enamide
CID 138232599
(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]hexacos-11-enamide
CID 138299222
(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]nonacos-14-enamide
CID 138131100
(E)-N-[(E,2S,3R)-1,3-dihydroxytetradec-4-en-2-yl]heptadec-9-enamide
CID 134760738
(Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]dotriacont-17-enamide
CID 138252214
(Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]icos-11-enamide
CID 138249187
(Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]docos-11-enamide
CID 138134010
(Z)-N-[(E,2S)-1,3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide
CID 171405912
(Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]hentriacont-16-enamide
CID 138133966
(Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]tritriacont-18-enamide
CID 138121184
(Z)-N-[(E)-1,3-dihydroxypentadec-4-en-2-yl]hexadec-7-enamide
CID 138207408

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E,2S,3R)-1,3-dihydroxyhenicos-4-en-2-yl]icos-11-enamide?
The IUPAC name of (E)-N-[(E,2S,3R)-1,3-dihydroxyhenicos-4-en-2-yl]icos-11-enamide (CID 134743621) is (E)-N-[(E,2S,3R)-1,3-dihydroxyhenicos-4-en-2-yl]icos-11-enamide.
What is the SMILES notation for (E)-N-[(E,2S,3R)-1,3-dihydroxyhenicos-4-en-2-yl]icos-11-enamide?
The canonical SMILES for (E)-N-[(E,2S,3R)-1,3-dihydroxyhenicos-4-en-2-yl]icos-11-enamide is CCCCCCCC/C=C/CCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCCCCCC.
What is the InChIKey of (E)-N-[(E,2S,3R)-1,3-dihydroxyhenicos-4-en-2-yl]icos-11-enamide?
The InChIKey is KGBHRKPYTHZBDX-AUBCQXODSA-N. The full InChI is InChI=1S/C41H79NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,34,36,39-40,43-44H,3-16,18,20-33,35,37-38H2,1-2H3,(H,42,45)/b19-17+,36-34+/t39-,40+/m0/s1.
What are the key properties of (E)-N-[(E,2S,3R)-1,3-dihydroxyhenicos-4-en-2-yl]icos-11-enamide?
(E)-N-[(E,2S,3R)-1,3-dihydroxyhenicos-4-en-2-yl]icos-11-enamide has a molecular weight of 634.09 g/mol, XLogP of 12.07, 36 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E,2S,3R)-1,3-dihydroxyhenicos-4-en-2-yl]icos-11-enamide is sourced from PubChem (CID 134743621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).