NP-MRD: Showing NP-Card for (1s,3as,3bs,5ar,6r,7r,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-7-(n,3-dimethylbut-2-enamido)-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl acetate (NP0158750)

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Record Information

Version

2.0

Created at

2022-09-02 16:23:22 UTC

Updated at

2022-09-02 16:23:22 UTC

NP-MRD ID

NP0158750

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

(+)-Pachysandrine B belongs to the class of organic compounds known as 20-oxosteroids. These are steroid derivatives carrying a C=O group at the 20-position of the steroid skeleton. (1s,3as,3bs,5ar,6r,7r,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-7-(n,3-dimethylbut-2-enamido)-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl acetate is found in Pachysandra procumbens. Based on a literature review very few articles have been published on (+)-Pachysandrine B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022218232D          

 36 39  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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M  END

     RDKit          3D

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M  END


  Mrv1652309022218232D          

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    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  1  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
    3.6826   -2.2576    0.0000 C   0  0  1  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
    5.0168   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -1.5084    0.0000 C   0  0  2  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
    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
 12 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 24 33  1  0  0  0  0
 19 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 36 35  1  1  0  0  0
  5 36  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0158750

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]([C@H]1CC[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)C=C(C)C)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H52N2O3/c1-19(2)18-28(35)33(9)27-15-17-31(6)25-14-16-30(5)23(20(3)32(7)8)12-13-24(30)22(25)10-11-26(31)29(27)36-21(4)34/h18,20,22-27,29H,10-17H2,1-9H3/t20-,22-,23+,24-,25-,26-,27+,29+,30+,31+/m0/s1

> <INCHI_KEY>
OBEQTYAHIYKMOQ-GMBNBAHTSA-N

> <FORMULA>
C31H52N2O3

> <MOLECULAR_WEIGHT>
500.768

> <EXACT_MASS>
500.397793542

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
59.82297881361535

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5R,6R,7R,10S,11S,14S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-5-(N,3-dimethylbut-2-enamido)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-6-yl acetate

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
5.254289345333334

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.300296987973136

> <JCHEM_POLAR_SURFACE_AREA>
49.85

> <JCHEM_REFRACTIVITY>
146.69879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5R,6R,7R,10S,11S,14S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-5-(N,3-dimethylbut-2-enamido)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-6-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-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      -4.730  -4.934   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.246  -5.205   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.207  -3.486   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.341  -2.673   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.857  -2.402   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.850  -3.579   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.373  -2.131   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.366  -3.308   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.889  -1.859   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.405  -1.588   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.398  -2.766   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.069  -1.380   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.874  -4.214   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.090  -5.159   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.365  -4.295   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.937  -2.816   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.882  -1.600   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.302  -0.173   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      11.407  -1.811   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      12.353  -0.595   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.988  -3.237   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.358  -4.485   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.835  -5.934   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.319  -6.205   0.000  0.00  0.00           C+0
HETATM   36  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   36                                                  
CONECT    6    5    7   15                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    6   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   36                                             
CONECT   18   17                                                            
CONECT   19   17   20   33                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   27                                             
CONECT   23   22                                                            
CONECT   24   22   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   24   19   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35    5   17                                                  
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₅₂N₂O₃

Average Mass

500.7680 Da

Monoisotopic Mass

500.39779 Da

IUPAC Name

(1S,2R,5R,6R,7R,10S,11S,14S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-5-(N,3-dimethylbut-2-enamido)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-6-yl acetate

Traditional Name

(1S,2R,5R,6R,7R,10S,11S,14S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-5-(N,3-dimethylbut-2-enamido)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-6-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H]([C@H]1CC[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)C=C(C)C)N(C)C

InChI Identifier

InChI=1S/C31H52N2O3/c1-19(2)18-28(35)33(9)27-15-17-31(6)25-14-16-30(5)23(20(3)32(7)8)12-13-24(30)22(25)10-11-26(31)29(27)36-21(4)34/h18,20,22-27,29H,10-17H2,1-9H3/t20-,22-,23+,24-,25-,26-,27+,29+,30+,31+/m0/s1

InChI Key

OBEQTYAHIYKMOQ-GMBNBAHTSA-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 20-oxosteroids. These are steroid derivatives carrying a C=O group at the 20-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

20-oxosteroids

Alternative Parents

Substituents

22-azasteroid
20-oxosteroid
Steroid ester
Pregnane-skeleton
Pregnane-type alkaloid
Steroidal alkaloid
16-oxosteroid
Azasteroid
Alkaloid or derivatives
N-acyl-amine
Tertiary carboxylic acid amide
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Amine
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	5.12	ALOGPS
logP	5.25	ChemAxon
logS	-5.6	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	146.7 m³·mol⁻¹	ChemAxon
Polarizability	59.82 Å³	ChemAxon
Number of Rings	4	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

12313883

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3as,3bs,5ar,6r,7r,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-7-(n,3-dimethylbut-2-enamido)-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl acetate (NP0158750)

MOL for NP0158750 ((1s,3as,3bs,5ar,6r,7r,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-7-(n,3-dimethylbut-2-enamido)-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl acetate)

3D MOL for NP0158750 ((1s,3as,3bs,5ar,6r,7r,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-7-(n,3-dimethylbut-2-enamido)-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl acetate)

3D SDF for NP0158750 ((1s,3as,3bs,5ar,6r,7r,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-7-(n,3-dimethylbut-2-enamido)-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl acetate)

3D-SDF for NP0158750 ((1s,3as,3bs,5ar,6r,7r,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-7-(n,3-dimethylbut-2-enamido)-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl acetate)

PDB for NP0158750 ((1s,3as,3bs,5ar,6r,7r,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-7-(n,3-dimethylbut-2-enamido)-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl acetate)

3D PDB for NP0158750 ((1s,3as,3bs,5ar,6r,7r,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-7-(n,3-dimethylbut-2-enamido)-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl acetate)

SMILES for NP0158750 ((1s,3as,3bs,5ar,6r,7r,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-7-(n,3-dimethylbut-2-enamido)-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl acetate)

INCHI for NP0158750 ((1s,3as,3bs,5ar,6r,7r,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-7-(n,3-dimethylbut-2-enamido)-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl acetate)

Structure for NP0158750 ((1s,3as,3bs,5ar,6r,7r,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-7-(n,3-dimethylbut-2-enamido)-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl acetate)

3D Structure for NP0158750 ((1s,3as,3bs,5ar,6r,7r,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-7-(n,3-dimethylbut-2-enamido)-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl acetate)