NP-MRD: Showing NP-Card for 1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-7-(n-methylbenzamido)-tetradecahydro-1h-cyclopenta[a]phenanthren-11-yl acetate (NP0309773)

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Record Information

Version

2.0

Created at

2022-09-11 04:35:59 UTC

Updated at

2022-09-11 04:35:59 UTC

NP-MRD ID

NP0309773

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-7-(n-methylbenzamido)-tetradecahydro-1h-cyclopenta[a]phenanthren-11-yl acetate

Description

14-[1-(Dimethylamino)ethyl]-2,15-dimethyl-5-(N-methylbenzamido)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-16-yl acetate belongs to the class of organic compounds known as azasteroids and derivatives. These are steroid derivatives in which one carbon atom in the steroidal skeleton has been substituted with a nitrogen atom. 1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-7-(n-methylbenzamido)-tetradecahydro-1h-cyclopenta[a]phenanthren-11-yl acetate is found in Pachysandra procumbens. 14-[1-(Dimethylamino)ethyl]-2,15-dimethyl-5-(N-methylbenzamido)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-16-yl acetate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191516522D          

 38 42  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004191516522D          

 38 42  0  0  0  0            999 V2000
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    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444   -3.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762   -4.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883   -4.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959   -5.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0458   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1095   -2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3898   -1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2019   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7337   -1.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -2.2638    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
  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
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 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
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
  3 24  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0309773

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C1CCC2C3CCC4CC(CCC4(C)C3CC(OC(C)=O)C12C)N(C)C(=O)C1=CC=CC=C1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H50N2O3/c1-21(34(5)6)27-15-16-28-26-14-13-24-19-25(35(7)31(37)23-11-9-8-10-12-23)17-18-32(24,3)29(26)20-30(33(27,28)4)38-22(2)36/h8-12,21,24-30H,13-20H2,1-7H3

> <INCHI_KEY>
XSISBAOKKOXJSQ-UHFFFAOYSA-N

> <FORMULA>
C33H50N2O3

> <MOLECULAR_WEIGHT>
522.774

> <EXACT_MASS>
522.382143478

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
62.34713328662377

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[1-(dimethylamino)ethyl]-2,15-dimethyl-5-(N-methylbenzamido)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl acetate

> <ALOGPS_LOGP>
5.37

> <JCHEM_LOGP>
5.488313320333335

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.296343636194372

> <JCHEM_POLAR_SURFACE_AREA>
49.85

> <JCHEM_REFRACTIVITY>
152.99709999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[1-(dimethylamino)ethyl]-2,15-dimethyl-5-(N-methylbenzamido)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-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  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.736  -7.323   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.729  -8.500   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.245  -8.229   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.206  -9.949   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      16.362  -3.071   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      16.886  -1.622   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.355  -4.248   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      16.832  -5.696   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      18.871  -3.977   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.394  -2.529   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.910  -2.257   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.903  -3.435   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.380  -4.883   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.864  -5.154   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       3.257  -5.652   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.676  -4.226   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
CONECT    3    2    4   24                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   24                                                  
CONECT    7    6    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   26                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16   17                                             
CONECT   16   15                                                            
CONECT   17   15    7   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19    3    6   25                                             
CONECT   25   24                                                            
CONECT   26   12   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36    2   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

View in JSmol

Synonyms

Value	Source
14-[1-(Dimethylamino)ethyl]-2,15-dimethyl-5-(N-methylbenzamido)tetracyclo[8.7.0.0,.0,]heptadecan-16-yl acetic acid	Generator
14-[1-(Dimethylamino)ethyl]-2,15-dimethyl-5-(N-methylbenzamido)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl acetic acid	Generator

Chemical Formula

C₃₃H₅₀N₂O₃

Average Mass

522.7740 Da

Monoisotopic Mass

522.38214 Da

IUPAC Name

14-[1-(dimethylamino)ethyl]-2,15-dimethyl-5-(N-methylbenzamido)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl acetate

Traditional Name

14-[1-(dimethylamino)ethyl]-2,15-dimethyl-5-(N-methylbenzamido)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-16-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C1CCC2C3CCC4CC(CCC4(C)C3CC(OC(C)=O)C12C)N(C)C(=O)C1=CC=CC=C1)N(C)C

InChI Identifier

InChI=1S/C33H50N2O3/c1-21(34(5)6)27-15-16-28-26-14-13-24-19-25(35(7)31(37)23-11-9-8-10-12-23)17-18-32(24,3)29(26)20-30(33(27,28)4)38-22(2)36/h8-12,21,24-30H,13-20H2,1-7H3

InChI Key

XSISBAOKKOXJSQ-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 procumbens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azasteroids and derivatives. These are steroid derivatives in which one carbon atom in the steroidal skeleton has been substituted with a nitrogen atom.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Azasteroids and derivatives

Direct Parent

Azasteroids and derivatives

Alternative Parents

Substituents

22-azasteroid
Steroid ester
Pregnane-skeleton
Pregnane-type alkaloid
Steroidal alkaloid
Azasteroid
Benzamide
Benzoic acid or derivatives
Alkaloid or derivatives
Benzoyl
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Amino acid or derivatives
Carboxylic acid ester
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Organic oxide
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	5.37	ALOGPS
logP	5.49	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	10.3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	49.85 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	153 m³·mol⁻¹	ChemAxon
Polarizability	62.35 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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

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

73815449

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-7-(n-methylbenzamido)-tetradecahydro-1h-cyclopenta[a]phenanthren-11-yl acetate (NP0309773)

MOL for NP0309773 (1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-7-(n-methylbenzamido)-tetradecahydro-1h-cyclopenta[a]phenanthren-11-yl acetate)

3D MOL for NP0309773 (1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-7-(n-methylbenzamido)-tetradecahydro-1h-cyclopenta[a]phenanthren-11-yl acetate)

3D SDF for NP0309773 (1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-7-(n-methylbenzamido)-tetradecahydro-1h-cyclopenta[a]phenanthren-11-yl acetate)

3D-SDF for NP0309773 (1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-7-(n-methylbenzamido)-tetradecahydro-1h-cyclopenta[a]phenanthren-11-yl acetate)

PDB for NP0309773 (1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-7-(n-methylbenzamido)-tetradecahydro-1h-cyclopenta[a]phenanthren-11-yl acetate)

3D PDB for NP0309773 (1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-7-(n-methylbenzamido)-tetradecahydro-1h-cyclopenta[a]phenanthren-11-yl acetate)

SMILES for NP0309773 (1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-7-(n-methylbenzamido)-tetradecahydro-1h-cyclopenta[a]phenanthren-11-yl acetate)

INCHI for NP0309773 (1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-7-(n-methylbenzamido)-tetradecahydro-1h-cyclopenta[a]phenanthren-11-yl acetate)

Structure for NP0309773 (1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-7-(n-methylbenzamido)-tetradecahydro-1h-cyclopenta[a]phenanthren-11-yl acetate)

3D Structure for NP0309773 (1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-7-(n-methylbenzamido)-tetradecahydro-1h-cyclopenta[a]phenanthren-11-yl acetate)