NP-MRD: Showing NP-Card for (1s,2s,3as,3br,5ar,6r,7r,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-2-hydroxy-9a,11a-dimethyl-7-(n-methylbenzamido)-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl acetate (NP0326628)

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Record Information

Version

2.0

Created at

2022-09-12 08:22:06 UTC

Updated at

2022-09-12 08:22:06 UTC

NP-MRD ID

NP0326628

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,3as,3br,5ar,6r,7r,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-2-hydroxy-9a,11a-dimethyl-7-(n-methylbenzamido)-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl acetate

Description

Paxillarine A belongs to the class of organic compounds known as 16-oxosteroids. These are steroid derivatives carrying a C=O group at the 16-position of the steroid skeleton. (1s,2s,3as,3br,5ar,6r,7r,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-2-hydroxy-9a,11a-dimethyl-7-(n-methylbenzamido)-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl acetate is found in Pachysandra axillaris. Based on a literature review very few articles have been published on Paxillarine A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122210222D          

 39 43  0  0  1  0            999 V2000
    0.4054   -5.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5 39  1  0  0  0  0
 19 39  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309122210222D          

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   -3.3461   -2.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340   -2.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -1.9173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8069   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.7721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6190   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.4816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3228   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -1.5084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2939   -0.8571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9830   -0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.9700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -0.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220   -1.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.3009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7927   -2.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -2.2576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705   -2.4028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5902   -3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.6932    0.0000 C   0  0  1  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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  6 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
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 35 34  1  1  0  0  0
 24 35  1  0  0  0  0
 35 36  1  0  0  0  0
 21 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 39 38  1  1  0  0  0
  5 39  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0326628

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]([C@H]1[C@@H](O)C[C@H]2[C@@H]3CC[C@H]4[C@@H](OC(C)=O)[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C(=O)C1=CC=CC=C1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H50N2O4/c1-20(34(5)6)29-28(37)19-26-23-13-14-25-30(39-21(2)36)27(35(7)31(38)22-11-9-8-10-12-22)16-18-32(25,3)24(23)15-17-33(26,29)4/h8-12,20,23-30,37H,13-19H2,1-7H3/t20-,23+,24-,25-,26-,27+,28-,29-,30+,32+,33-/m0/s1

> <INCHI_KEY>
CEFWIVSCALJZMU-XBZOXOFBSA-N

> <FORMULA>
C33H50N2O4

> <MOLECULAR_WEIGHT>
538.773

> <EXACT_MASS>
538.377058098

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
63.28233867083851

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5R,6R,7R,10R,11S,13S,14S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-13-hydroxy-2,15-dimethyl-5-(N-methylbenzamido)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-6-yl acetate

> <JCHEM_LOGP>
4.377012710333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.874539925381061

> <JCHEM_PKA_STRONGEST_BASIC>
9.770565366043432

> <JCHEM_POLAR_SURFACE_AREA>
70.08

> <JCHEM_REFRACTIVITY>
154.3368

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5R,6R,7R,10R,11S,13S,14S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-13-hydroxy-2,15-dimethyl-5-(N-methylbenzamido)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-6-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       0.757  -9.372   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.280  -7.924   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.796  -7.653   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.287  -6.747   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.810  -5.298   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.182  -4.121   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.698  -4.392   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -2.691  -3.215   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.221  -5.841   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.229  -7.018   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.737  -6.112   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.261  -7.560   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.777  -7.831   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.769  -6.654   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.246  -5.205   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.730  -4.934   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.341  -2.673   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.857  -2.402   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.850  -3.579   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.373  -2.131   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.366  -3.308   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.889  -1.859   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.405  -1.588   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.398  -2.766   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.069  -1.380   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.937  -2.816   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.882  -1.600   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.302  -0.173   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      11.407  -1.811   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      12.353  -0.595   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.988  -3.237   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.365  -4.295   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.813  -4.818   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.090  -5.159   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.874  -4.214   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.358  -4.485   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.835  -5.934   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.319  -6.205   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.326  -5.027   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   39                                                  
CONECT    6    5    7   17                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    6   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   39                                             
CONECT   20   19                                                            
CONECT   21   19   22   36                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   35                                             
CONECT   25   24                                                            
CONECT   26   24   27   32                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   26   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   24   36                                                  
CONECT   36   35   21   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38    5   19                                                  
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₀N₂O₄

Average Mass

538.7730 Da

Monoisotopic Mass

538.37706 Da

IUPAC Name

(1S,2R,5R,6R,7R,10R,11S,13S,14S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-13-hydroxy-2,15-dimethyl-5-(N-methylbenzamido)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-6-yl acetate

Traditional Name

(1S,2R,5R,6R,7R,10R,11S,13S,14S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-13-hydroxy-2,15-dimethyl-5-(N-methylbenzamido)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-6-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H]([C@H]1[C@@H](O)C[C@H]2[C@@H]3CC[C@H]4[C@@H](OC(C)=O)[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C(=O)C1=CC=CC=C1)N(C)C

InChI Identifier

InChI=1S/C33H50N2O4/c1-20(34(5)6)29-28(37)19-26-23-13-14-25-30(39-21(2)36)27(35(7)31(38)22-11-9-8-10-12-22)16-18-32(25,3)24(23)15-17-33(26,29)4/h8-12,20,23-30,37H,13-19H2,1-7H3/t20-,23+,24-,25-,26-,27+,28-,29-,30+,32+,33-/m0/s1

InChI Key

CEFWIVSCALJZMU-XBZOXOFBSA-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 axillaris	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 16-oxosteroids. These are steroid derivatives carrying a C=O group at the 16-position of the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

16-oxosteroids

Alternative Parents

Substituents

22-azasteroid
Pregnane-skeleton
Steroid ester
Pregnane-type alkaloid
Steroidal alkaloid
Hydroxysteroid
16-oxosteroid
16-hydroxysteroid
16-beta-hydroxysteroid
Azasteroid
Benzamide
Benzoic acid or derivatives
Alkaloid or derivatives
Benzoyl
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Cyclic alcohol
Secondary alcohol
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carbonyl group
Alcohol
Organic oxide
Organooxygen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Hydrocarbon derivative
Amine
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	4.38	ChemAxon
pKa (Strongest Acidic)	14.87	ChemAxon
pKa (Strongest Basic)	9.77	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	70.08 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	154.34 m³·mol⁻¹	ChemAxon
Polarizability	63.28 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00024020

Chemspider ID

8801601

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10626238

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,3as,3br,5ar,6r,7r,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-2-hydroxy-9a,11a-dimethyl-7-(n-methylbenzamido)-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl acetate (NP0326628)

MOL for NP0326628 ((1s,2s,3as,3br,5ar,6r,7r,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-2-hydroxy-9a,11a-dimethyl-7-(n-methylbenzamido)-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl acetate)

3D MOL for NP0326628 ((1s,2s,3as,3br,5ar,6r,7r,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-2-hydroxy-9a,11a-dimethyl-7-(n-methylbenzamido)-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl acetate)

3D SDF for NP0326628 ((1s,2s,3as,3br,5ar,6r,7r,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-2-hydroxy-9a,11a-dimethyl-7-(n-methylbenzamido)-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl acetate)

3D-SDF for NP0326628 ((1s,2s,3as,3br,5ar,6r,7r,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-2-hydroxy-9a,11a-dimethyl-7-(n-methylbenzamido)-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl acetate)

PDB for NP0326628 ((1s,2s,3as,3br,5ar,6r,7r,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-2-hydroxy-9a,11a-dimethyl-7-(n-methylbenzamido)-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl acetate)

3D PDB for NP0326628 ((1s,2s,3as,3br,5ar,6r,7r,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-2-hydroxy-9a,11a-dimethyl-7-(n-methylbenzamido)-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl acetate)

SMILES for NP0326628 ((1s,2s,3as,3br,5ar,6r,7r,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-2-hydroxy-9a,11a-dimethyl-7-(n-methylbenzamido)-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl acetate)

INCHI for NP0326628 ((1s,2s,3as,3br,5ar,6r,7r,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-2-hydroxy-9a,11a-dimethyl-7-(n-methylbenzamido)-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl acetate)

Structure for NP0326628 ((1s,2s,3as,3br,5ar,6r,7r,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-2-hydroxy-9a,11a-dimethyl-7-(n-methylbenzamido)-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl acetate)

3D Structure for NP0326628 ((1s,2s,3as,3br,5ar,6r,7r,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-2-hydroxy-9a,11a-dimethyl-7-(n-methylbenzamido)-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl acetate)