(Z)-N-(1,3-dihydroxytricosan-2-yl)-2-hydroxypentatriacont-20-enamide

C58H115NO4 — CID 138280332

IUPAC(Z)-N-(1,3-dihydroxytricosan-2-yl)-2-hydroxypentatriacont-20-enamide
SMILESCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H115NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-57(62)58(63)59-55(54-60)56(61)52-50-48-46-44-42-40-38-36-22-20-18-16-14-12-10-8-6-4-2/h26-27,55-57,60-62H,3-25,28-54H2,1-2H3,(H,59,63)/b27-26-
InChIKeyVJVTVSQDBVPFLE-RQZHXJHFSA-N
MW890.56 g/mol
LogP17.90
Rot. Bonds54

About (Z)-N-(1,3-dihydroxytricosan-2-yl)-2-hydroxypentatriacont-20-enamide

(Z)-N-(1,3-dihydroxytricosan-2-yl)-2-hydroxypentatriacont-20-enamide (PubChem CID 138280332) has the molecular formula C58H115NO4 and a molecular weight of 890.56 g/mol. Its IUPAC name is (Z)-N-(1,3-dihydroxytricosan-2-yl)-2-hydroxypentatriacont-20-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3-dihydroxytricosan-2-yl)-2-hydroxypentatriacont-20-enamide
PubChem CID138280332
Molecular FormulaC58H115NO4
Molecular Weight890.56 g/mol
Exact Mass889.88
IUPAC Name(Z)-N-(1,3-dihydroxytricosan-2-yl)-2-hydroxypentatriacont-20-enamide
SMILESCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H115NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-57(62)58(63)59-55(54-60)56(61)52-50-48-46-44-42-40-38-36-22-20-18-16-14-12-10-8-6-4-2/h26-27,55-57,60-62H,3-25,28-54H2,1-2H3,(H,59,63)/b27-26-
InChIKeyVJVTVSQDBVPFLE-RQZHXJHFSA-N
XLogP17.90
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds54
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.56
LogP ≤ 517.90
H-Bond Donors ≤ 54
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-(1,3-dihydroxyheptadecan-2-yl)-2-hydroxypentadec-9-enamide
CID 138295476
(Z)-N-(1,3-dihydroxydocosan-2-yl)-2-hydroxypentadec-9-enamide
CID 138278115
(Z)-N-(1,3-dihydroxynonacosan-2-yl)-2-hydroxyhexacos-11-enamide
CID 138303619
(Z)-N-(1,3-dihydroxynonadecan-2-yl)-2-hydroxypentacos-11-enamide
CID 138266026
(Z)-N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxynonadec-9-enamide
CID 138134982
(Z)-N-(1,3-dihydroxyhexadecan-2-yl)-2-hydroxyoctatriacont-21-enamide
CID 138212666
(Z)-N-(1,3-dihydroxynonadecan-2-yl)-2-hydroxyoctatriacont-21-enamide
CID 138279941
(Z)-N-(1,3-dihydroxyheptacosan-2-yl)-2-hydroxytricos-11-enamide
CID 138277509
(Z)-N-(1,3-dihydroxytetradecan-2-yl)-2-hydroxydocos-11-enamide
CID 138247363
(Z)-N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxypentacos-11-enamide
CID 138199570
(Z)-N-(1,3-dihydroxyoctadecan-2-yl)-2-hydroxyicos-11-enamide
CID 138164665
(Z)-N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxytetracos-11-enamide
CID 138294240

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,3-dihydroxytricosan-2-yl)-2-hydroxypentatriacont-20-enamide?
The IUPAC name of (Z)-N-(1,3-dihydroxytricosan-2-yl)-2-hydroxypentatriacont-20-enamide (CID 138280332) is (Z)-N-(1,3-dihydroxytricosan-2-yl)-2-hydroxypentatriacont-20-enamide.
What is the SMILES notation for (Z)-N-(1,3-dihydroxytricosan-2-yl)-2-hydroxypentatriacont-20-enamide?
The canonical SMILES for (Z)-N-(1,3-dihydroxytricosan-2-yl)-2-hydroxypentatriacont-20-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-(1,3-dihydroxytricosan-2-yl)-2-hydroxypentatriacont-20-enamide?
The InChIKey is VJVTVSQDBVPFLE-RQZHXJHFSA-N. The full InChI is InChI=1S/C58H115NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-57(62)58(63)59-55(54-60)56(61)52-50-48-46-44-42-40-38-36-22-20-18-16-14-12-10-8-6-4-2/h26-27,55-57,60-62H,3-25,28-54H2,1-2H3,(H,59,63)/b27-26-.
What are the key properties of (Z)-N-(1,3-dihydroxytricosan-2-yl)-2-hydroxypentatriacont-20-enamide?
(Z)-N-(1,3-dihydroxytricosan-2-yl)-2-hydroxypentatriacont-20-enamide has a molecular weight of 890.56 g/mol, XLogP of 17.90, 54 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1,3-dihydroxytricosan-2-yl)-2-hydroxypentatriacont-20-enamide is sourced from PubChem (CID 138280332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).