N-[(E,2S,3R)-1-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enamide

C52H99NO4 — CID 70971066

IUPACN-[(E,2S,3R)-1-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enamide
SMILESCCCCCCCCC=CCCCCCCCCCCCCCC(=O)N[C@@H](COC1OC(CC)C(C)C(C)C1C)[C@H](O)/C=C/CCCCCCCCCCCCC
InChIInChI=1S/C52H99NO4/c1-7-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-51(55)53-48(44-56-52-47(6)45(4)46(5)50(9-3)57-52)49(54)42-40-38-36-34-32-30-21-19-17-15-13-11-8-2/h22-23,40,42,45-50,52,54H,7-21,24-39,41,43-44H2,1-6H3,(H,53,55)/b23-22?,42-40+/t45?,46?,47?,48-,49+,50?,52?/m0/s1
InChIKeyWSEHFBWRCUIBLH-YPLIXACASA-N
MW802.37 g/mol
LogP15.53
Rot. Bonds40

About N-[(E,2S,3R)-1-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enamide

N-[(E,2S,3R)-1-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enamide (PubChem CID 70971066) has the molecular formula C52H99NO4 and a molecular weight of 802.37 g/mol. Its IUPAC name is N-[(E,2S,3R)-1-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-1-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enamide
PubChem CID70971066
Molecular FormulaC52H99NO4
Molecular Weight802.37 g/mol
Exact Mass801.76
IUPAC NameN-[(E,2S,3R)-1-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enamide
SMILESCCCCCCCCC=CCCCCCCCCCCCCCC(=O)N[C@@H](COC1OC(CC)C(C)C(C)C1C)[C@H](O)/C=C/CCCCCCCCCCCCC
InChIInChI=1S/C52H99NO4/c1-7-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-51(55)53-48(44-56-52-47(6)45(4)46(5)50(9-3)57-52)49(54)42-40-38-36-34-32-30-21-19-17-15-13-11-8-2/h22-23,40,42,45-50,52,54H,7-21,24-39,41,43-44H2,1-6H3,(H,53,55)/b23-22?,42-40+/t45?,46?,47?,48-,49+,50?,52?/m0/s1
InChIKeyWSEHFBWRCUIBLH-YPLIXACASA-N
XLogP15.53
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.37
LogP ≤ 515.53
H-Bond Donors ≤ 52
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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Related Compounds

(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tricos-11-enamide
CID 138306823
(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]heptacos-12-enamide
CID 138283442
(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacos-4-en-2-yl]triacont-15-enamide
CID 138201453
(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacos-4-en-2-yl]dotriacont-17-enamide
CID 138271854
N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tricos-14-enamide
CID 163112315
(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tetracont-21-enamide
CID 138130014
(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-4-en-2-yl]docos-11-enamide
CID 138186961
(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-4-en-2-yl]tetratriacont-19-enamide
CID 138144487
(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracos-4-en-2-yl]nonacos-14-enamide
CID 138276531
(E)-N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tetracos-15-enamide
CID 134775193
(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]pentatriacont-20-enamide
CID 138129359
(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-4-en-2-yl]triacont-15-enamide
CID 138295705

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,3R)-1-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enamide?
The IUPAC name of N-[(E,2S,3R)-1-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enamide (CID 70971066) is N-[(E,2S,3R)-1-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enamide.
What is the SMILES notation for N-[(E,2S,3R)-1-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enamide?
The canonical SMILES for N-[(E,2S,3R)-1-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enamide is CCCCCCCCC=CCCCCCCCCCCCCCC(=O)N[C@@H](COC1OC(CC)C(C)C(C)C1C)[C@H](O)/C=C/CCCCCCCCCCCCC.
What is the InChIKey of N-[(E,2S,3R)-1-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enamide?
The InChIKey is WSEHFBWRCUIBLH-YPLIXACASA-N. The full InChI is InChI=1S/C52H99NO4/c1-7-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-51(55)53-48(44-56-52-47(6)45(4)46(5)50(9-3)57-52)49(54)42-40-38-36-34-32-30-21-19-17-15-13-11-8-2/h22-23,40,42,45-50,52,54H,7-21,24-39,41,43-44H2,1-6H3,(H,53,55)/b23-22?,42-40+/t45?,46?,47?,48-,49+,50?,52?/m0/s1.
What are the key properties of N-[(E,2S,3R)-1-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enamide?
N-[(E,2S,3R)-1-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enamide has a molecular weight of 802.37 g/mol, XLogP of 15.53, 40 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S,3R)-1-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enamide is sourced from PubChem (CID 70971066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).