NP-MRD: Showing NP-Card for n-{1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-6-oxo-tetradecahydrocyclopenta[a]phenanthren-7-yl}pyridine-3-carboximidic acid (NP0272539)

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Record Information

Version

2.0

Created at

2022-09-08 19:11:53 UTC

Updated at

2022-09-08 19:11:53 UTC

NP-MRD ID

NP0272539

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-6-oxo-tetradecahydrocyclopenta[a]phenanthren-7-yl}pyridine-3-carboximidic acid

Description

N-{14-[1-(dimethylamino)ethyl]-2,15-dimethyl-6-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl}pyridine-3-carboximidic acid belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. n-{1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-6-oxo-tetradecahydrocyclopenta[a]phenanthren-7-yl}pyridine-3-carboximidic acid is found in Pachysandra terminalis. N-{14-[1-(dimethylamino)ethyl]-2,15-dimethyl-6-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl}pyridine-3-carboximidic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161513292D          

 34 38  0  0  0  0            999 V2000
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   11.2019   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004161513292D          

 34 38  0  0  0  0            999 V2000
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 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
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  3 21  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0272539

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C1CCC2C3CCC4C(=O)C(CCC4(C)C3CCC12C)NC(=O)C1=CC=CN=C1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H43N3O2/c1-18(32(4)5)21-10-11-22-20-8-9-24-26(33)25(31-27(34)19-7-6-16-30-17-19)13-15-29(24,3)23(20)12-14-28(21,22)2/h6-7,16-18,20-25H,8-15H2,1-5H3,(H,31,34)

> <INCHI_KEY>
RYALNDGAZTZRJY-UHFFFAOYSA-N

> <FORMULA>
C29H43N3O2

> <MOLECULAR_WEIGHT>
465.682

> <EXACT_MASS>
465.335527637

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
55.34127071066035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{14-[1-(dimethylamino)ethyl]-2,15-dimethyl-6-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}pyridine-3-carboxamide

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
4.429052547333335

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.503742785180545

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.907923353284303

> <JCHEM_PKA_STRONGEST_BASIC>
9.60027605045607

> <JCHEM_POLAR_SURFACE_AREA>
62.300000000000004

> <JCHEM_REFRACTIVITY>
135.76649999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{14-[1-(dimethylamino)ethyl]-2,15-dimethyl-6-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}pyridine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      14.377  -0.716   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      16.362  -3.071   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      17.355  -4.248   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.832  -5.696   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      18.871  -3.977   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.394  -2.529   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.910  -2.257   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.903  -3.435   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      21.380  -4.883   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      19.864  -5.154   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       3.257  -5.652   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.676  -4.226   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   21                                                  
CONECT    7    6    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   10   17   18                                             
CONECT   17   16                                                            
CONECT   18   16    7   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20    3    6   22                                             
CONECT   22   21                                                            
CONECT   23   13   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32    2   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

View in JSmol

Synonyms

Value	Source
N-{14-[1-(dimethylamino)ethyl]-2,15-dimethyl-6-oxotetracyclo[8.7.0.0,.0,]heptadecan-5-yl}pyridine-3-carboximidate	Generator
N-{14-[1-(dimethylamino)ethyl]-2,15-dimethyl-6-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}pyridine-3-carboximidate	Generator

Chemical Formula

C₂₉H₄₃N₃O₂

Average Mass

465.6820 Da

Monoisotopic Mass

465.33553 Da

IUPAC Name

N-{14-[1-(dimethylamino)ethyl]-2,15-dimethyl-6-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}pyridine-3-carboxamide

Traditional Name

N-{14-[1-(dimethylamino)ethyl]-2,15-dimethyl-6-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}pyridine-3-carboxamide

CAS Registry Number

Not Available

SMILES

CC(C1CCC2C3CCC4C(=O)C(CCC4(C)C3CCC12C)NC(=O)C1=CC=CN=C1)N(C)C

InChI Identifier

InChI=1S/C29H43N3O2/c1-18(32(4)5)21-10-11-22-20-8-9-24-26(33)25(31-27(34)19-7-6-16-30-17-19)13-15-29(24,3)23(20)12-14-28(21,22)2/h6-7,16-18,20-25H,8-15H2,1-5H3,(H,31,34)

InChI Key

RYALNDGAZTZRJY-UHFFFAOYSA-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
Pachysandra terminalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

Oxosteroids

Alternative Parents

Substituents

22-azasteroid
Pregnane-skeleton
Pregnane-type alkaloid
Steroidal alkaloid
Oxosteroid
4-oxosteroid
Azasteroid
Nicotinamide
Alkaloid or derivatives
Pyridine
Heteroaromatic compound
Ketone
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Carboximidic acid
Carboximidic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Azacycle
Organonitrogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	4.12	ALOGPS
logP	4.43	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	13.91	ChemAxon
pKa (Strongest Basic)	9.6	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	62.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	135.77 m³·mol⁻¹	ChemAxon
Polarizability	55.34 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

85116242

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-6-oxo-tetradecahydrocyclopenta[a]phenanthren-7-yl}pyridine-3-carboximidic acid (NP0272539)

MOL for NP0272539 (n-{1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-6-oxo-tetradecahydrocyclopenta[a]phenanthren-7-yl}pyridine-3-carboximidic acid)

3D MOL for NP0272539 (n-{1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-6-oxo-tetradecahydrocyclopenta[a]phenanthren-7-yl}pyridine-3-carboximidic acid)

3D SDF for NP0272539 (n-{1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-6-oxo-tetradecahydrocyclopenta[a]phenanthren-7-yl}pyridine-3-carboximidic acid)

3D-SDF for NP0272539 (n-{1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-6-oxo-tetradecahydrocyclopenta[a]phenanthren-7-yl}pyridine-3-carboximidic acid)

PDB for NP0272539 (n-{1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-6-oxo-tetradecahydrocyclopenta[a]phenanthren-7-yl}pyridine-3-carboximidic acid)

3D PDB for NP0272539 (n-{1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-6-oxo-tetradecahydrocyclopenta[a]phenanthren-7-yl}pyridine-3-carboximidic acid)

SMILES for NP0272539 (n-{1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-6-oxo-tetradecahydrocyclopenta[a]phenanthren-7-yl}pyridine-3-carboximidic acid)

INCHI for NP0272539 (n-{1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-6-oxo-tetradecahydrocyclopenta[a]phenanthren-7-yl}pyridine-3-carboximidic acid)

Structure for NP0272539 (n-{1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-6-oxo-tetradecahydrocyclopenta[a]phenanthren-7-yl}pyridine-3-carboximidic acid)

3D Structure for NP0272539 (n-{1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-6-oxo-tetradecahydrocyclopenta[a]phenanthren-7-yl}pyridine-3-carboximidic acid)