NP-MRD: Showing NP-Card for (1s,3as,3bs,5ar,7s,9as,9bs,10s,11s,11as)-1-acetyl-11-(acetyloxy)-7-(dimethylamino)-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-10-yl 3,4-dimethylpent-3-enoate (NP0212449)

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Record Information

Version

2.0

Created at

2022-09-05 11:07:08 UTC

Updated at

2022-09-05 11:07:08 UTC

NP-MRD ID

NP0212449

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3as,3bs,5ar,7s,9as,9bs,10s,11s,11as)-1-acetyl-11-(acetyloxy)-7-(dimethylamino)-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-10-yl 3,4-dimethylpent-3-enoate

Description

(1S,2S,5S,7R,10S,11S,14S,15S,16S,17S)-14-acetyl-16-(acetyloxy)-5-(dimethylamino)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-17-yl 3,4-dimethylpent-3-enoate belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. (1s,3as,3bs,5ar,7s,9as,9bs,10s,11s,11as)-1-acetyl-11-(acetyloxy)-7-(dimethylamino)-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-10-yl 3,4-dimethylpent-3-enoate is found in Pachysandra axillaris. Based on a literature review very few articles have been published on (1S,2S,5S,7R,10S,11S,14S,15S,16S,17S)-14-acetyl-16-(acetyloxy)-5-(dimethylamino)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-17-yl 3,4-dimethylpent-3-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052213072D          

 38 41  0  0  1  0            999 V2000
    4.3959   -5.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3274   -4.5240    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  4  1  1  0  0  0
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  5 37  1  0  0  0  0
 37 38  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309052213072D          

 38 41  0  0  1  0            999 V2000
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    6.2716   -6.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0838   -6.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913   -7.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  1  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
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  1  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
  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
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16  6  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 28  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  1  0  0  0
 17 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 33 37  1  0  0  0  0
 30 37  1  0  0  0  0
  5 37  1  0  0  0  0
 37 38  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0212449

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(C)[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)[C@H](OC(C)=O)[C@@H](OC(=O)CC(C)=C(C)C)[C@H]23)C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H51NO5/c1-18(2)19(3)16-27(36)38-29-28-24(11-10-22-17-23(33(8)9)14-15-31(22,28)6)26-13-12-25(20(4)34)32(26,7)30(29)37-21(5)35/h22-26,28-30H,10-17H2,1-9H3/t22-,23+,24+,25-,26+,28-,29+,30-,31+,32-/m1/s1

> <INCHI_KEY>
YGGLFLYOEHJHSC-SHGMFYAISA-N

> <FORMULA>
C32H51NO5

> <MOLECULAR_WEIGHT>
529.762

> <EXACT_MASS>
529.376723746

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
61.3998706563292

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,7R,10S,11S,14S,15S,16S,17S)-14-acetyl-16-(acetyloxy)-5-(dimethylamino)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-yl 3,4-dimethylpent-3-enoate

> <JCHEM_LOGP>
5.064648408666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.324943532010842

> <JCHEM_PKA_STRONGEST_BASIC>
10.200356773368917

> <JCHEM_POLAR_SURFACE_AREA>
72.91

> <JCHEM_REFRACTIVITY>
149.24599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,7R,10S,11S,14S,15S,16S,17S)-14-acetyl-16-(acetyloxy)-5-(dimethylamino)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-yl 3,4-dimethylpent-3-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       8.206  -9.949   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.078  -8.445   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.594  -8.174   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.736  -7.323   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.768  -6.781   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.245  -8.229   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.729  -8.500   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      11.238  -9.406   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.714 -10.855   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.198 -11.126   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.707 -12.032   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.223 -11.761   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.184 -13.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.846  -3.342   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      16.886  -1.622   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.355  -4.248   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.257  -5.652   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.595  -6.083   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   37                                                  
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    6   17   28                                                  
CONECT   17   16   18   30                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   16   20   29                                             
CONECT   29   28                                                            
CONECT   30   17   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   33   30    5   38                                             
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,5S,7R,10S,11S,14S,15S,16S,17S)-14-Acetyl-16-(acetyloxy)-5-(dimethylamino)-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-17-yl 3,4-dimethylpent-3-enoic acid	Generator

Chemical Formula

C₃₂H₅₁NO₅

Average Mass

529.7620 Da

Monoisotopic Mass

529.37672 Da

IUPAC Name

(1S,2S,5S,7R,10S,11S,14S,15S,16S,17S)-14-acetyl-16-(acetyloxy)-5-(dimethylamino)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-yl 3,4-dimethylpent-3-enoate

Traditional Name

(1S,2S,5S,7R,10S,11S,14S,15S,16S,17S)-14-acetyl-16-(acetyloxy)-5-(dimethylamino)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-yl 3,4-dimethylpent-3-enoate

CAS Registry Number

Not Available

SMILES

CN(C)[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)[C@H](OC(C)=O)[C@@H](OC(=O)CC(C)=C(C)C)[C@H]23)C1

InChI Identifier

InChI=1S/C32H51NO5/c1-18(2)19(3)16-27(36)38-29-28-24(11-10-22-17-23(33(8)9)14-15-31(22,28)6)26-13-12-25(20(4)34)32(26,7)30(29)37-21(5)35/h22-26,28-30H,10-17H2,1-9H3/t22-,23+,24+,25-,26+,28-,29+,30-,31+,32-/m1/s1

InChI Key

YGGLFLYOEHJHSC-SHGMFYAISA-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 steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

20-oxosteroid
Steroid ester
Pregnane-skeleton
Pregnane-type alkaloid
Steroidal alkaloid
Oxosteroid
Azasteroid
Alkaloid or derivatives
Dicarboxylic acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organopnictogen 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	5.06	ChemAxon
pKa (Strongest Acidic)	19.32	ChemAxon
pKa (Strongest Basic)	10.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	72.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	149.25 m³·mol⁻¹	ChemAxon
Polarizability	61.4 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

163037626

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,7s,9as,9bs,10s,11s,11as)-1-acetyl-11-(acetyloxy)-7-(dimethylamino)-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-10-yl 3,4-dimethylpent-3-enoate (NP0212449)

MOL for NP0212449 ((1s,3as,3bs,5ar,7s,9as,9bs,10s,11s,11as)-1-acetyl-11-(acetyloxy)-7-(dimethylamino)-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-10-yl 3,4-dimethylpent-3-enoate)

3D MOL for NP0212449 ((1s,3as,3bs,5ar,7s,9as,9bs,10s,11s,11as)-1-acetyl-11-(acetyloxy)-7-(dimethylamino)-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-10-yl 3,4-dimethylpent-3-enoate)

3D SDF for NP0212449 ((1s,3as,3bs,5ar,7s,9as,9bs,10s,11s,11as)-1-acetyl-11-(acetyloxy)-7-(dimethylamino)-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-10-yl 3,4-dimethylpent-3-enoate)

3D-SDF for NP0212449 ((1s,3as,3bs,5ar,7s,9as,9bs,10s,11s,11as)-1-acetyl-11-(acetyloxy)-7-(dimethylamino)-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-10-yl 3,4-dimethylpent-3-enoate)

PDB for NP0212449 ((1s,3as,3bs,5ar,7s,9as,9bs,10s,11s,11as)-1-acetyl-11-(acetyloxy)-7-(dimethylamino)-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-10-yl 3,4-dimethylpent-3-enoate)

3D PDB for NP0212449 ((1s,3as,3bs,5ar,7s,9as,9bs,10s,11s,11as)-1-acetyl-11-(acetyloxy)-7-(dimethylamino)-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-10-yl 3,4-dimethylpent-3-enoate)

SMILES for NP0212449 ((1s,3as,3bs,5ar,7s,9as,9bs,10s,11s,11as)-1-acetyl-11-(acetyloxy)-7-(dimethylamino)-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-10-yl 3,4-dimethylpent-3-enoate)

INCHI for NP0212449 ((1s,3as,3bs,5ar,7s,9as,9bs,10s,11s,11as)-1-acetyl-11-(acetyloxy)-7-(dimethylamino)-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-10-yl 3,4-dimethylpent-3-enoate)

Structure for NP0212449 ((1s,3as,3bs,5ar,7s,9as,9bs,10s,11s,11as)-1-acetyl-11-(acetyloxy)-7-(dimethylamino)-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-10-yl 3,4-dimethylpent-3-enoate)

3D Structure for NP0212449 ((1s,3as,3bs,5ar,7s,9as,9bs,10s,11s,11as)-1-acetyl-11-(acetyloxy)-7-(dimethylamino)-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-10-yl 3,4-dimethylpent-3-enoate)