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Showing NP-Card for 3-Hydroxy-1-phenyl-1-octadecanone (NP0335543)

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Record Information
Version2.0
Created at2024-09-11 02:05:30 UTC
Updated at2024-09-11 02:05:30 UTC
NP-MRD IDNP0335543
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Hydroxy-1-phenyl-1-octadecanone
Description3-Hydroxy-1-phenyl-1-octadecanone belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Based on a literature review very few articles have been published on 3-Hydroxy-1-phenyl-1-octadecanone.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335543 (3-Hydroxy-1-phenyl-1-octadecanone)


  Mrv2104 05262304372D          

 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  1  0  0  0  0
 26 24  2  0  0  0  0
M  END
Download

3D MOL for NP0335543 (3-Hydroxy-1-phenyl-1-octadecanone)

Download
3D SDF for NP0335543 (3-Hydroxy-1-phenyl-1-octadecanone)

  Mrv2104 05262304372D          

 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  1  0  0  0  0
 26 24  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0335543

> <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/h14-16,18-19,23,25H,2-13,17,20-21H2,1H3

> <INCHI_KEY>
AESWPUVMLJHDRW-UHFFFAOYNA-N

> <FORMULA>
C24H40O2

> <MOLECULAR_WEIGHT>
360.582

> <EXACT_MASS>
360.302830528

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
47.08521831751376

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
7.669148089666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.575349015449415

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.005623320203073

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7672465870583762

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
111.61819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335543 (3-Hydroxy-1-phenyl-1-octadecanone)
Download
PDB for NP0335543 (3-Hydroxy-1-phenyl-1-octadecanone)
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

Download
3D PDB for NP0335543 (3-Hydroxy-1-phenyl-1-octadecanone)
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SMILES for NP0335543 (3-Hydroxy-1-phenyl-1-octadecanone)
CCCCCCCCCCCCCCCC(O)CC(=O)C1=CC=CC=C1
Download
INCHI for NP0335543 (3-Hydroxy-1-phenyl-1-octadecanone)
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/h14-16,18-19,23,25H,2-13,17,20-21H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC24H40O2
Average Mass360.5820 Da
Monoisotopic Mass360.30283 Da
IUPAC Name3-hydroxy-1-phenyloctadecan-1-one
Traditional Name3-hydroxy-1-phenyloctadecan-1-one
CAS Registry NumberNot 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/h14-16,18-19,23,25H,2-13,17,20-21H2,1H3
InChI KeyAESWPUVMLJHDRW-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohols  
Direct ParentLong-chain fatty alcohols  
Alternative Parents
Substituents
  • Alkyl-phenylketone
    • 

  • Long chain fatty alcohol
    • 

  • Butyrophenone
    • 

  • Phenylketone
    • 

  • Benzoyl
    • 

  • Aryl alkyl ketone
    • 

  • Aryl ketone
    • 

  • Monocyclic benzene moiety
    • 

  • Beta-hydroxy ketone
    • 

  • Benzenoid
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP7.67ChemAxon
pKa (Strongest Acidic)15.01ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity111.62 m³·mol⁻¹ChemAxon
Polarizability47.09 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available