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Showing NP-Card for methyl 8-[(1s,2r)-3-oxo-2-pentylcyclopentyl]octanoate (NP0217854)

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Record Information
Version2.0
Created at2022-09-05 18:19:58 UTC
Updated at2022-09-05 18:19:59 UTC
NP-MRD IDNP0217854
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethyl 8-[(1s,2r)-3-oxo-2-pentylcyclopentyl]octanoate
Description(1S,2R)-3-oxo-2-pentylcyclopentane-1-octanoic acid methyl ester belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. Based on a literature review a small amount of articles have been published on (1S,2R)-3-oxo-2-pentylcyclopentane-1-octanoic acid methyl ester.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0217854 (methyl 8-[(1s,2r)-3-oxo-2-pentylcyclopentyl]octanoate)


  Mrv1652309052220192D          

 22 22  0  0  1  0            999 V2000
   -1.4574   -2.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859   -1.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013   -1.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -0.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549   -0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    0.4894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0744    1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7461    1.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0958    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0958    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8103    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5248    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
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3D MOL for NP0217854 (methyl 8-[(1s,2r)-3-oxo-2-pentylcyclopentyl]octanoate)

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3D SDF for NP0217854 (methyl 8-[(1s,2r)-3-oxo-2-pentylcyclopentyl]octanoate)

  Mrv1652309052220192D          

 22 22  0  0  1  0            999 V2000
   -1.4574   -2.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859   -1.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013   -1.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -0.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549   -0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    0.4894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0744    1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7461    1.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0958    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0958    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8103    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5248    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0217854

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC[C@@H]1[C@@H](CCCCCCCC(=O)OC)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H34O3/c1-3-4-8-12-17-16(14-15-18(17)20)11-9-6-5-7-10-13-19(21)22-2/h16-17H,3-15H2,1-2H3/t16-,17+/m0/s1

> <INCHI_KEY>
BUIQBWUKJHFEOQ-DLBZAZTESA-N

> <FORMULA>
C19H34O3

> <MOLECULAR_WEIGHT>
310.478

> <EXACT_MASS>
310.250794955

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
38.90294374013544

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 8-[(1S,2R)-3-oxo-2-pentylcyclopentyl]octanoate

> <JCHEM_LOGP>
5.589538580333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.876273615310565

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
89.81499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 8-[(1S,2R)-3-oxo-2-pentylcyclopentyl]octanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0217854 (methyl 8-[(1s,2r)-3-oxo-2-pentylcyclopentyl]octanoate)
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PDB for NP0217854 (methyl 8-[(1s,2r)-3-oxo-2-pentylcyclopentyl]octanoate)
HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.721  -4.557   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.400  -3.051   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.936  -2.575   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.616  -1.069   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.849  -0.593   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.169   0.914   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.139   2.058   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.393   1.897   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.909   3.392   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.415   3.072   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.576   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.910   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.243   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.577   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.911   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.245   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.578   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.912   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.246   1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      13.246   3.080   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      14.579   0.770   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      15.913   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

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3D PDB for NP0217854 (methyl 8-[(1s,2r)-3-oxo-2-pentylcyclopentyl]octanoate)
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SMILES for NP0217854 (methyl 8-[(1s,2r)-3-oxo-2-pentylcyclopentyl]octanoate)
CCCCC[C@@H]1[C@@H](CCCCCCCC(=O)OC)CCC1=O
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INCHI for NP0217854 (methyl 8-[(1s,2r)-3-oxo-2-pentylcyclopentyl]octanoate)
InChI=1S/C19H34O3/c1-3-4-8-12-17-16(14-15-18(17)20)11-9-6-5-7-10-13-19(21)22-2/h16-17H,3-15H2,1-2H3/t16-,17+/m0/s1
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Synonyms
ValueSource
(1S,2R)-3-oxo-2-Pentylcyclopentane-1-octanoate methyl esterGenerator
Chemical FormulaC19H34O3
Average Mass310.4780 Da
Monoisotopic Mass310.25079 Da
IUPAC Namemethyl 8-[(1S,2R)-3-oxo-2-pentylcyclopentyl]octanoate
Traditional Namemethyl 8-[(1S,2R)-3-oxo-2-pentylcyclopentyl]octanoate
CAS Registry NumberNot Available
SMILES
CCCCC[C@@H]1[C@@H](CCCCCCCC(=O)OC)CCC1=O
InChI Identifier
InChI=1S/C19H34O3/c1-3-4-8-12-17-16(14-15-18(17)20)11-9-6-5-7-10-13-19(21)22-2/h16-17H,3-15H2,1-2H3/t16-,17+/m0/s1
InChI KeyBUIQBWUKJHFEOQ-DLBZAZTESA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassEicosanoids  
Direct ParentProstaglandins and related compounds  
Alternative Parents
Substituents
  • Prostaglandin skeleton
    • 

  • Fatty acid methyl ester
    • 

  • Fatty acid ester
    • 

  • Methyl ester
    • 

  • Cyclic ketone
    • 

  • Ketone
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic 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
logP5.59ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity89.82 m³·mol⁻¹ChemAxon
Polarizability38.9 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78438575  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139588459  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]