(Z)-N-(1,3-dihydroxyheptacosan-2-yl)-3-hydroxypentacos-11-enamide

C52H103NO4 — CID 138190789

IUPAC(Z)-N-(1,3-dihydroxyheptacosan-2-yl)-3-hydroxypentacos-11-enamide
SMILESCCCCCCCCCCCCC/C=C\CCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H103NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-51(56)50(48-54)53-52(57)47-49(55)45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h29,31,49-51,54-56H,3-28,30,32-48H2,1-2H3,(H,53,57)/b31-29-
InChIKeyJYPITRPAFDXWNA-YCNYHXFESA-N
MW806.40 g/mol
LogP15.56
Rot. Bonds48

About (Z)-N-(1,3-dihydroxyheptacosan-2-yl)-3-hydroxypentacos-11-enamide

(Z)-N-(1,3-dihydroxyheptacosan-2-yl)-3-hydroxypentacos-11-enamide (PubChem CID 138190789) has the molecular formula C52H103NO4 and a molecular weight of 806.40 g/mol. Its IUPAC name is (Z)-N-(1,3-dihydroxyheptacosan-2-yl)-3-hydroxypentacos-11-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3-dihydroxyheptacosan-2-yl)-3-hydroxypentacos-11-enamide
PubChem CID138190789
Molecular FormulaC52H103NO4
Molecular Weight806.40 g/mol
Exact Mass805.79
IUPAC Name(Z)-N-(1,3-dihydroxyheptacosan-2-yl)-3-hydroxypentacos-11-enamide
SMILESCCCCCCCCCCCCC/C=C\CCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H103NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-51(56)50(48-54)53-52(57)47-49(55)45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h29,31,49-51,54-56H,3-28,30,32-48H2,1-2H3,(H,53,57)/b31-29-
InChIKeyJYPITRPAFDXWNA-YCNYHXFESA-N
XLogP15.56
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds48
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.40
LogP ≤ 515.56
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-dihydroxytricosan-2-yl)-3-hydroxynonadec-9-enamide
CID 138190022
(Z)-N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxytritriacont-18-enamide
CID 138211408
(Z)-N-(1,3-dihydroxyheptadecan-2-yl)-3-hydroxyhexatriacont-21-enamide
CID 138231062
(Z)-N-(1,3-dihydroxypentadecan-2-yl)-3-hydroxyhentriacont-16-enamide
CID 138144655
(Z)-N-(1,3-dihydroxyheptadecan-2-yl)-3-hydroxynonacos-14-enamide
CID 138147325
(Z)-N-(1,3-dihydroxytetradecan-2-yl)-3-hydroxyicos-11-enamide
CID 138234394
(Z)-N-(1,3-dihydroxypentacosan-2-yl)-3-hydroxytetracont-21-enamide
CID 138315357
(Z)-N-(1,3-dihydroxyhexadecan-2-yl)-3-hydroxytricos-11-enamide
CID 138184355
(Z)-N-(1,3-dihydroxynonadecan-2-yl)-3-hydroxynonadec-9-enamide
CID 138237015
(Z)-N-(1,3-dihydroxyhexacosan-2-yl)-3-hydroxyoctatriacont-21-enamide
CID 138240563
(Z)-N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxyicos-11-enamide
CID 138316465
(Z)-N-(1,3-dihydroxytetradecan-2-yl)-3-hydroxyhexacos-11-enamide
CID 138165121

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,3-dihydroxyheptacosan-2-yl)-3-hydroxypentacos-11-enamide?
The IUPAC name of (Z)-N-(1,3-dihydroxyheptacosan-2-yl)-3-hydroxypentacos-11-enamide (CID 138190789) is (Z)-N-(1,3-dihydroxyheptacosan-2-yl)-3-hydroxypentacos-11-enamide.
What is the SMILES notation for (Z)-N-(1,3-dihydroxyheptacosan-2-yl)-3-hydroxypentacos-11-enamide?
The canonical SMILES for (Z)-N-(1,3-dihydroxyheptacosan-2-yl)-3-hydroxypentacos-11-enamide is CCCCCCCCCCCCC/C=C\CCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-(1,3-dihydroxyheptacosan-2-yl)-3-hydroxypentacos-11-enamide?
The InChIKey is JYPITRPAFDXWNA-YCNYHXFESA-N. The full InChI is InChI=1S/C52H103NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-51(56)50(48-54)53-52(57)47-49(55)45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h29,31,49-51,54-56H,3-28,30,32-48H2,1-2H3,(H,53,57)/b31-29-.
What are the key properties of (Z)-N-(1,3-dihydroxyheptacosan-2-yl)-3-hydroxypentacos-11-enamide?
(Z)-N-(1,3-dihydroxyheptacosan-2-yl)-3-hydroxypentacos-11-enamide has a molecular weight of 806.40 g/mol, XLogP of 15.56, 48 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1,3-dihydroxyheptacosan-2-yl)-3-hydroxypentacos-11-enamide is sourced from PubChem (CID 138190789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).