NP-MRD: Showing NP-Card for 1-Hydroxy-1-phenyl-3-octadecanone (NP0335753)

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Record Information

Version

2.0

Created at

2024-09-11 03:04:16 UTC

Updated at

2024-09-11 03:04:16 UTC

NP-MRD ID

NP0335753

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-Hydroxy-1-phenyl-3-octadecanone

Description

Based on a literature review very few articles have been published on 1-Hydroxy-1-phenyl-3-octadecanone.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262305362D          

 26 26  0  0  0  0            999 V2000
    7.1447   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  2  0  0  0  0
 20 17  1  0  0  0  0
 22 18  2  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  2  0  0  0  0
 26 24  1  0  0  0  0
M  END


  Mrv2104 05262305362D          

 26 26  0  0  0  0            999 V2000
    7.1447   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  2  0  0  0  0
 20 17  1  0  0  0  0
 22 18  2  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  2  0  0  0  0
 26 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335753

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)CC(O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-23(25)21-24(26)22-18-15-14-16-19-22/h14-16,18-19,24,26H,2-13,17,20-21H2,1H3

> <INCHI_KEY>
XVDDTGFGTWMISV-UHFFFAOYNA-N

> <FORMULA>
C24H40O2

> <MOLECULAR_WEIGHT>
360.582

> <EXACT_MASS>
360.302830528

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
46.48272004366565

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxy-1-phenyloctadecan-3-one

> <JCHEM_LOGP>
7.790213177999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.303894151701185

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1032758869704975

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
111.31909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-1-phenyloctadecan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      13.337  20.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.671  20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004  20.020   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.338  20.790   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.672  20.020   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.005  20.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.339  20.020   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.673  20.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.006  20.020   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.340  20.790   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.674  20.020   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.007  20.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.341  20.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      40.010  18.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      40.010  20.020   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.677  17.710   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.675  20.790   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.677  20.790   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.343  18.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.008  20.020   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      34.676  20.020   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      37.343  20.020   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      33.342  20.790   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.009  20.790   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      33.342  22.330   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      36.009  22.330   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   17                                                       
CONECT   14   15   16                                                       
CONECT   15   14   18                                                       
CONECT   16   14   19                                                       
CONECT   17   13   20                                                       
CONECT   18   15   22                                                       
CONECT   19   16   22                                                       
CONECT   20   17   23                                                       
CONECT   21   23   24                                                       
CONECT   22   18   19   24                                                  
CONECT   23   20   21   25                                                  
CONECT   24   21   22   26                                                  
CONECT   25   23                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₄₀O₂

Average Mass

360.5820 Da

Monoisotopic Mass

360.30283 Da

IUPAC Name

1-hydroxy-1-phenyloctadecan-3-one

Traditional Name

1-hydroxy-1-phenyloctadecan-3-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)CC(O)C1=CC=CC=C1

InChI Identifier

InChI=1/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-23(25)21-24(26)22-18-15-14-16-19-22/h14-16,18-19,24,26H,2-13,17,20-21H2,1H3

InChI Key

XVDDTGFGTWMISV-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	7.79	ChemAxon
pKa (Strongest Acidic)	14.3	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	111.32 m³·mol⁻¹	ChemAxon
Polarizability	46.48 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 1-Hydroxy-1-phenyl-3-octadecanone (NP0335753)

MOL for NP0335753 (1-Hydroxy-1-phenyl-3-octadecanone)

3D MOL for NP0335753 (1-Hydroxy-1-phenyl-3-octadecanone)

3D SDF for NP0335753 (1-Hydroxy-1-phenyl-3-octadecanone)

3D-SDF for NP0335753 (1-Hydroxy-1-phenyl-3-octadecanone)

PDB for NP0335753 (1-Hydroxy-1-phenyl-3-octadecanone)

3D PDB for NP0335753 (1-Hydroxy-1-phenyl-3-octadecanone)

SMILES for NP0335753 (1-Hydroxy-1-phenyl-3-octadecanone)

INCHI for NP0335753 (1-Hydroxy-1-phenyl-3-octadecanone)

Structure for NP0335753 (1-Hydroxy-1-phenyl-3-octadecanone)

3D Structure for NP0335753 (1-Hydroxy-1-phenyl-3-octadecanone)