(Z)-N-(1,3,4-trihydroxytetracosan-2-yl)octacos-13-enamide

C52H103NO4 — CID 138197726

IUPAC(Z)-N-(1,3,4-trihydroxytetracosan-2-yl)octacos-13-enamide
SMILESCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H103NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-47-51(56)53-49(48-54)52(57)50(55)46-44-42-40-38-36-34-32-30-22-20-18-16-14-12-10-8-6-4-2/h26-27,49-50,52,54-55,57H,3-25,28-48H2,1-2H3,(H,53,56)/b27-26-
InChIKeyKUGHNYUGXLCHCV-RQZHXJHFSA-N
MW806.40 g/mol
LogP15.56
Rot. Bonds48

About (Z)-N-(1,3,4-trihydroxytetracosan-2-yl)octacos-13-enamide

(Z)-N-(1,3,4-trihydroxytetracosan-2-yl)octacos-13-enamide (PubChem CID 138197726) has the molecular formula C52H103NO4 and a molecular weight of 806.40 g/mol. Its IUPAC name is (Z)-N-(1,3,4-trihydroxytetracosan-2-yl)octacos-13-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3,4-trihydroxytetracosan-2-yl)octacos-13-enamide
PubChem CID138197726
Molecular FormulaC52H103NO4
Molecular Weight806.40 g/mol
Exact Mass805.79
IUPAC Name(Z)-N-(1,3,4-trihydroxytetracosan-2-yl)octacos-13-enamide
SMILESCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H103NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-47-51(56)53-49(48-54)52(57)50(55)46-44-42-40-38-36-34-32-30-22-20-18-16-14-12-10-8-6-4-2/h26-27,49-50,52,54-55,57H,3-25,28-48H2,1-2H3,(H,53,56)/b27-26-
InChIKeyKUGHNYUGXLCHCV-RQZHXJHFSA-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-(1,3,4-trihydroxynonadecan-2-yl)heptacos-12-enamide
CID 138303353
(Z)-N-(1,3,4-trihydroxytetradecan-2-yl)henicos-9-enamide
CID 138160180
(Z)-N-(1,3,4-trihydroxyhexadecan-2-yl)icos-11-enamide
CID 138225246
(Z)-N-(1,3,4-trihydroxyhexadecan-2-yl)pentadec-9-enamide
CID 138151722
(Z)-N-(1,3,4-trihydroxyoctadecan-2-yl)octatriacont-21-enamide
CID 138252276
(Z)-N-(1,3,4-trihydroxyhexadecan-2-yl)dotriacont-17-enamide
CID 138135319
(Z)-N-(1,3,4-trihydroxyheptacosan-2-yl)octatriacont-21-enamide
CID 138188962
(Z)-N-(1,3,4-trihydroxytetracosan-2-yl)octatriacont-21-enamide
CID 138256782
(Z)-N-(1,3,4-trihydroxypentadecan-2-yl)pentadec-9-enamide
CID 138246326
(Z)-N-(1,3,4-trihydroxynonacosan-2-yl)hexadec-7-enamide
CID 138220018
(Z)-N-(1,3,4-trihydroxyicosan-2-yl)hexadec-7-enamide
CID 138291642
(Z)-N-(1,3,4-trihydroxyheptadecan-2-yl)heptacos-12-enamide
CID 138131514

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,3,4-trihydroxytetracosan-2-yl)octacos-13-enamide?
The IUPAC name of (Z)-N-(1,3,4-trihydroxytetracosan-2-yl)octacos-13-enamide (CID 138197726) is (Z)-N-(1,3,4-trihydroxytetracosan-2-yl)octacos-13-enamide.
What is the SMILES notation for (Z)-N-(1,3,4-trihydroxytetracosan-2-yl)octacos-13-enamide?
The canonical SMILES for (Z)-N-(1,3,4-trihydroxytetracosan-2-yl)octacos-13-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-(1,3,4-trihydroxytetracosan-2-yl)octacos-13-enamide?
The InChIKey is KUGHNYUGXLCHCV-RQZHXJHFSA-N. The full InChI is InChI=1S/C52H103NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-47-51(56)53-49(48-54)52(57)50(55)46-44-42-40-38-36-34-32-30-22-20-18-16-14-12-10-8-6-4-2/h26-27,49-50,52,54-55,57H,3-25,28-48H2,1-2H3,(H,53,56)/b27-26-.
What are the key properties of (Z)-N-(1,3,4-trihydroxytetracosan-2-yl)octacos-13-enamide?
(Z)-N-(1,3,4-trihydroxytetracosan-2-yl)octacos-13-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-(1,3,4-trihydroxytetracosan-2-yl)octacos-13-enamide is sourced from PubChem (CID 138197726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).