(Z)-2-hydroxy-N-(1,3,4-trihydroxyhexacosan-2-yl)tetracont-21-enamide

C66H131NO5 — CID 138216888

IUPAC(Z)-2-hydroxy-N-(1,3,4-trihydroxyhexacosan-2-yl)tetracont-21-enamide
SMILESCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C66H131NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-58-60-64(70)66(72)67-62(61-68)65(71)63(69)59-57-55-53-51-49-47-45-43-41-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,62-65,68-71H,3-30,33-61H2,1-2H3,(H,67,72)/b32-31-
InChIKeyNBROCAWPJZRUDO-MVJHLKBCSA-N
MW1018.78 g/mol
LogP19.99
Rot. Bonds62

About (Z)-2-hydroxy-N-(1,3,4-trihydroxyhexacosan-2-yl)tetracont-21-enamide

(Z)-2-hydroxy-N-(1,3,4-trihydroxyhexacosan-2-yl)tetracont-21-enamide (PubChem CID 138216888) has the molecular formula C66H131NO5 and a molecular weight of 1018.78 g/mol. Its IUPAC name is (Z)-2-hydroxy-N-(1,3,4-trihydroxyhexacosan-2-yl)tetracont-21-enamide.

Molecular Properties

Compound Name(Z)-2-hydroxy-N-(1,3,4-trihydroxyhexacosan-2-yl)tetracont-21-enamide
PubChem CID138216888
Molecular FormulaC66H131NO5
Molecular Weight1018.78 g/mol
Exact Mass1018.00
IUPAC Name(Z)-2-hydroxy-N-(1,3,4-trihydroxyhexacosan-2-yl)tetracont-21-enamide
SMILESCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C66H131NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-58-60-64(70)66(72)67-62(61-68)65(71)63(69)59-57-55-53-51-49-47-45-43-41-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,62-65,68-71H,3-30,33-61H2,1-2H3,(H,67,72)/b32-31-
InChIKeyNBROCAWPJZRUDO-MVJHLKBCSA-N
XLogP19.99
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds62
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.78
LogP ≤ 519.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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)-2-hydroxy-N-(1,3,4-trihydroxytriacontan-2-yl)icos-11-enamide
CID 138151449
(Z)-2-hydroxy-N-(1,3,4-trihydroxyhenicosan-2-yl)nonadec-9-enamide
CID 138179224
(Z)-2-hydroxy-N-(1,3,4-trihydroxyheptadecan-2-yl)docos-11-enamide
CID 138162729
(2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxytriacont-10-en-2-yl]octadecanamide
CID 162850318
(Z)-2-hydroxy-N-(1,3,4-trihydroxyhenicosan-2-yl)icos-11-enamide
CID 138178236
(Z)-2-hydroxy-N-(1,3,4-trihydroxyoctacosan-2-yl)tetracos-11-enamide
CID 138162650
(Z)-2-hydroxy-N-(1,3,4-trihydroxytetradecan-2-yl)octacos-13-enamide
CID 138194620
(Z)-2-hydroxy-N-(1,3,4-trihydroxyheptadecan-2-yl)heptacos-12-enamide
CID 138249739
(Z)-2-hydroxy-N-(1,3,4-trihydroxyhexacosan-2-yl)hentriacont-16-enamide
CID 138232769
(Z)-2-hydroxy-N-(1,3,4-trihydroxypentadecan-2-yl)pentadec-9-enamide
CID 138147669
(Z)-2-hydroxy-N-(1,3,4-trihydroxydocosan-2-yl)tetracos-11-enamide
CID 138151631
(E,2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracos-10-enamide
CID 66561761

Frequently Asked Questions

What is the IUPAC name of (Z)-2-hydroxy-N-(1,3,4-trihydroxyhexacosan-2-yl)tetracont-21-enamide?
The IUPAC name of (Z)-2-hydroxy-N-(1,3,4-trihydroxyhexacosan-2-yl)tetracont-21-enamide (CID 138216888) is (Z)-2-hydroxy-N-(1,3,4-trihydroxyhexacosan-2-yl)tetracont-21-enamide.
What is the SMILES notation for (Z)-2-hydroxy-N-(1,3,4-trihydroxyhexacosan-2-yl)tetracont-21-enamide?
The canonical SMILES for (Z)-2-hydroxy-N-(1,3,4-trihydroxyhexacosan-2-yl)tetracont-21-enamide is CCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-2-hydroxy-N-(1,3,4-trihydroxyhexacosan-2-yl)tetracont-21-enamide?
The InChIKey is NBROCAWPJZRUDO-MVJHLKBCSA-N. The full InChI is InChI=1S/C66H131NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-58-60-64(70)66(72)67-62(61-68)65(71)63(69)59-57-55-53-51-49-47-45-43-41-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,62-65,68-71H,3-30,33-61H2,1-2H3,(H,67,72)/b32-31-.
What are the key properties of (Z)-2-hydroxy-N-(1,3,4-trihydroxyhexacosan-2-yl)tetracont-21-enamide?
(Z)-2-hydroxy-N-(1,3,4-trihydroxyhexacosan-2-yl)tetracont-21-enamide has a molecular weight of 1018.78 g/mol, XLogP of 19.99, 62 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-hydroxy-N-(1,3,4-trihydroxyhexacosan-2-yl)tetracont-21-enamide is sourced from PubChem (CID 138216888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).