NP-MRD: Showing NP-Card for (2r,3r,6s)-1-benzoyl-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl tert-butyl carbonate (NP0239087)

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Record Information

Version

2.0

Created at

2022-09-06 22:35:45 UTC

Updated at

2022-09-06 22:35:46 UTC

NP-MRD ID

NP0239087

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,6s)-1-benzoyl-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl tert-butyl carbonate

Description

14-[(2S)-1-Benzoyl-5beta-(tert-butoxycarbonyloxy)-6beta-methylpiperidine-2beta-yl]tetradecane-2-one belongs to the class of organic compounds known as 1-benzoylpiperidines. 1-Benzoylpiperidines are compounds containing a piperidine ring substituted at the 1-position with a benzoyl group. (2r,3r,6s)-1-benzoyl-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl tert-butyl carbonate is found in Senna spectabilis. Based on a literature review very few articles have been published on 14-[(2S)-1-Benzoyl-5beta-(tert-butoxycarbonyloxy)-6beta-methylpiperidine-2beta-yl]tetradecane-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072200352D          

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M  END

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M  END


  Mrv1652309072200352D          

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   20.7197   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2756   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4506   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2907   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  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  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0239087

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1[C@@H](CC[C@H](CCCCCCCCCCCCC(C)=O)N1C(=O)C1=CC=CC=C1)OC(=O)OC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H51NO5/c1-25(34)19-15-12-10-8-6-7-9-11-13-18-22-28-23-24-29(37-31(36)38-32(3,4)5)26(2)33(28)30(35)27-20-16-14-17-21-27/h14,16-17,20-21,26,28-29H,6-13,15,18-19,22-24H2,1-5H3/t26-,28+,29-/m1/s1

> <INCHI_KEY>
IMVZSUXDXLTMEX-XNFLFYSQSA-N

> <FORMULA>
C32H51NO5

> <MOLECULAR_WEIGHT>
529.762

> <EXACT_MASS>
529.376723746

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
63.726204028422906

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,6S)-1-benzoyl-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl tert-butyl carbonate

> <JCHEM_LOGP>
8.416388477333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.64344775569631

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8581179414901955

> <JCHEM_POLAR_SURFACE_AREA>
72.91000000000001

> <JCHEM_REFRACTIVITY>
152.20309999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,6S)-1-benzoyl-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl tert-butyl carbonate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      16.004  -6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      17.338  -3.850   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      18.672  -6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.339  -6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.673  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.006  -6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.674  -6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.007  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.341  -6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.675  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.008  -6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.342  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.676  -6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.009  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.343  -6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.343  -7.700   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      38.677  -8.470   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      40.010  -7.700   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      40.010  -6.160   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      41.344  -8.470   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      42.678  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      44.011  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      43.448  -9.034   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      41.908  -6.366   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      36.009  -8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      36.009 -10.010   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      34.676  -7.700   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      33.342  -8.470   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      32.008  -7.700   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      33.342 -10.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      34.676 -10.780   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      34.676 -12.320   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      33.342 -13.090   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      32.008 -12.320   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      32.008 -10.780   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    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   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   30                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   19   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   16   31                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   78    0
END

View in JSmol

Synonyms

Value	Source
14-[(2S)-1-Benzoyl-5b-(tert-butoxycarbonyloxy)-6b-methylpiperidine-2b-yl]tetradecane-2-one	Generator
14-[(2S)-1-Benzoyl-5β-(tert-butoxycarbonyloxy)-6β-methylpiperidine-2β-yl]tetradecane-2-one	Generator

Chemical Formula

C₃₂H₅₁NO₅

Average Mass

529.7620 Da

Monoisotopic Mass

529.37672 Da

IUPAC Name

(2R,3R,6S)-1-benzoyl-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl tert-butyl carbonate

Traditional Name

(2R,3R,6S)-1-benzoyl-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl tert-butyl carbonate

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@@H](CC[C@H](CCCCCCCCCCCCC(C)=O)N1C(=O)C1=CC=CC=C1)OC(=O)OC(C)(C)C

InChI Identifier

InChI=1S/C32H51NO5/c1-25(34)19-15-12-10-8-6-7-9-11-13-18-22-28-23-24-29(37-31(36)38-32(3,4)5)26(2)33(28)30(35)27-20-16-14-17-21-27/h14,16-17,20-21,26,28-29H,6-13,15,18-19,22-24H2,1-5H3/t26-,28+,29-/m1/s1

InChI Key

IMVZSUXDXLTMEX-XNFLFYSQSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Senna spectabilis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-benzoylpiperidines. 1-Benzoylpiperidines are compounds containing a piperidine ring substituted at the 1-position with a benzoyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoyl derivatives

Direct Parent

1-benzoylpiperidines

Alternative Parents

Substituents

N-benzoylpiperidine
1-benzoylpiperidine
Benzamide
Benzoic acid or derivatives
N-acyl-piperidine
Alkaloid or derivatives
Carbonic acid diester
Piperidine
Tertiary carboxylic acid amide
Carboxamide group
Ketone
Carbonic acid derivative
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxide
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	8.42	ChemAxon
pKa (Strongest Acidic)	19.64	ChemAxon
pKa (Strongest Basic)	-0.86	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	72.91 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	152.2 m³·mol⁻¹	ChemAxon
Polarizability	63.73 Å³	ChemAxon
Number of Rings	2	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

28944727

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24866087

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,6s)-1-benzoyl-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl tert-butyl carbonate (NP0239087)

MOL for NP0239087 ((2r,3r,6s)-1-benzoyl-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl tert-butyl carbonate)

3D MOL for NP0239087 ((2r,3r,6s)-1-benzoyl-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl tert-butyl carbonate)

3D SDF for NP0239087 ((2r,3r,6s)-1-benzoyl-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl tert-butyl carbonate)

3D-SDF for NP0239087 ((2r,3r,6s)-1-benzoyl-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl tert-butyl carbonate)

PDB for NP0239087 ((2r,3r,6s)-1-benzoyl-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl tert-butyl carbonate)

3D PDB for NP0239087 ((2r,3r,6s)-1-benzoyl-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl tert-butyl carbonate)

SMILES for NP0239087 ((2r,3r,6s)-1-benzoyl-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl tert-butyl carbonate)

INCHI for NP0239087 ((2r,3r,6s)-1-benzoyl-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl tert-butyl carbonate)

Structure for NP0239087 ((2r,3r,6s)-1-benzoyl-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl tert-butyl carbonate)

3D Structure for NP0239087 ((2r,3r,6s)-1-benzoyl-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl tert-butyl carbonate)