NP-MRD: Showing NP-Card for (1s,3as,3bs,5as,6r,7s,8r,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-7-(1,3-dioxoisoindol-2-yl)-8-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl acetate (NP0172922)

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Record Information

Version

2.0

Created at

2022-09-03 09:57:45 UTC

Updated at

2022-09-03 09:57:45 UTC

NP-MRD ID

NP0172922

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3as,3bs,5as,6r,7s,8r,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-7-(1,3-dioxoisoindol-2-yl)-8-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl acetate

Description

(1S,2R,4R,5S,6R,7S,10S,11S,14S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-4-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-6-yl acetate belongs to the class of organic compounds known as hydroxysteroids. Hydroxysteroids are compounds containing an steroid backbone, with at least one hydrogen substituted by a hydroxyl group. (1s,3as,3bs,5as,6r,7s,8r,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-7-(1,3-dioxoisoindol-2-yl)-8-hydroxy-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 (1S,2R,4R,5S,6R,7S,10S,11S,14S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-4-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-6-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032211572D          

 40 45  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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   -2.0869   -2.9825    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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  7 16  1  0  0  0  0
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 40 39  1  6  0  0  0
  5 40  1  0  0  0  0
 21 40  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309032211572D          

 40 45  0  0  1  0            999 V2000
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   -2.7176   -3.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -3.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387   -2.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080   -1.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321   -2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5046   -1.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918   -0.9640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.4318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3492   -0.8011    0.0000 O   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  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  2  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  1  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 28 37  1  0  0  0  0
 23 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 40 39  1  6  0  0  0
  5 40  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0172922

> <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]([C@H](O)C[C@]4(C)[C@H]3CC[C@]12C)N1C(=O)C2=CC=CC=C2C1=O)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H46N2O5/c1-18(34(5)6)23-13-14-24-22-11-12-26-29(40-19(2)36)28(35-30(38)20-9-7-8-10-21(20)31(35)39)27(37)17-33(26,4)25(22)15-16-32(23,24)3/h7-10,18,22-29,37H,11-17H2,1-6H3/t18-,22-,23+,24-,25-,26+,27+,28-,29+,32+,33+/m0/s1

> <INCHI_KEY>
YUUHBLRWEZLNID-KRLRGZGNSA-N

> <FORMULA>
C33H46N2O5

> <MOLECULAR_WEIGHT>
550.74

> <EXACT_MASS>
550.340672589

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
62.78352719575959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4R,5S,6R,7S,10S,11S,14S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-4-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-6-yl acetate

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
4.293131765666667

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.45500630743842

> <JCHEM_PKA_STRONGEST_BASIC>
10.30026657278677

> <JCHEM_POLAR_SURFACE_AREA>
87.14999999999999

> <JCHEM_REFRACTIVITY>
153.40929999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R,5S,6R,7S,10S,11S,14S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-6-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-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      -2.370  -5.778   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.644  -7.136   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.896  -5.567   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.073  -6.560   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.521  -6.037   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.792  -4.521   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.615  -3.528   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.167  -4.051   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.809  -3.325   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.598  -1.800   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.341  -2.673   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.652  -1.495   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.857  -2.402   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.850  -3.579   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.373  -2.131   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.366  -3.308   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.889  -1.859   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.405  -1.588   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.398  -2.766   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.069  -1.380   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.874  -4.214   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.090  -5.159   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.365  -4.295   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.937  -2.816   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.882  -1.600   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.302  -0.173   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      11.407  -1.811   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      12.353  -0.595   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.988  -3.237   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.358  -4.485   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.835  -5.934   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.319  -6.205   0.000  0.00  0.00           C+0
HETATM   40  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   40                                                  
CONECT    6    5    7   18                                                  
CONECT    7    6    8   16                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15    7   17                                                  
CONECT   17   16                                                            
CONECT   18    6   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23   40                                             
CONECT   22   21                                                            
CONECT   23   21   24   37                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   31                                             
CONECT   27   26                                                            
CONECT   28   26   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26   32                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   28   23   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39    5   21                                                  
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

View in JSmol

Synonyms

Value	Source
(1S,2R,4R,5S,6R,7S,10S,11S,14S,15S)-14-[(1S)-1-(Dimethylamino)ethyl]-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-4-hydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-6-yl acetic acid	Generator

Chemical Formula

C₃₃H₄₆N₂O₅

Average Mass

550.7400 Da

Monoisotopic Mass

550.34067 Da

IUPAC Name

(1S,2R,4R,5S,6R,7S,10S,11S,14S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-4-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-6-yl acetate

Traditional Name

(1S,2R,4R,5S,6R,7S,10S,11S,14S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-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]([C@H](O)C[C@]4(C)[C@H]3CC[C@]12C)N1C(=O)C2=CC=CC=C2C1=O)N(C)C

InChI Identifier

InChI=1S/C33H46N2O5/c1-18(34(5)6)23-13-14-24-22-11-12-26-29(40-19(2)36)28(35-30(38)20-9-7-8-10-21(20)31(35)39)27(37)17-33(26,4)25(22)15-16-32(23,24)3/h7-10,18,22-29,37H,11-17H2,1-6H3/t18-,22-,23+,24-,25-,26+,27+,28-,29+,32+,33+/m0/s1

InChI Key

YUUHBLRWEZLNID-KRLRGZGNSA-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 hydroxysteroids. Hydroxysteroids are compounds containing an steroid backbone, with at least one hydrogen substituted by a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

Hydroxysteroids

Alternative Parents

Substituents

22-azasteroid
Pregnane-skeleton
Steroid ester
Steroidal alkaloid
Pregnane-type alkaloid
2-hydroxysteroid
Hydroxysteroid
Azasteroid
Phthalimide
Isoindolone
Isoindoline
Isoindole
Alkaloid or derivatives
Isoindole or derivatives
Benzenoid
Carboxylic acid imide, n-substituted
Carboxylic acid imide
Cyclic alcohol
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Amino acid or derivatives
Carboxylic acid ester
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Organonitrogen compound
Amine
Alcohol
Organopnictogen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
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	4.26	ALOGPS
logP	4.29	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	14.46	ChemAxon
pKa (Strongest Basic)	10.3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	87.15 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	153.41 m³·mol⁻¹	ChemAxon
Polarizability	62.78 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

162901653

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,5as,6r,7s,8r,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-7-(1,3-dioxoisoindol-2-yl)-8-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl acetate (NP0172922)

MOL for NP0172922 ((1s,3as,3bs,5as,6r,7s,8r,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-7-(1,3-dioxoisoindol-2-yl)-8-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl acetate)

3D MOL for NP0172922 ((1s,3as,3bs,5as,6r,7s,8r,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-7-(1,3-dioxoisoindol-2-yl)-8-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl acetate)

3D SDF for NP0172922 ((1s,3as,3bs,5as,6r,7s,8r,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-7-(1,3-dioxoisoindol-2-yl)-8-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl acetate)

3D-SDF for NP0172922 ((1s,3as,3bs,5as,6r,7s,8r,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-7-(1,3-dioxoisoindol-2-yl)-8-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl acetate)

PDB for NP0172922 ((1s,3as,3bs,5as,6r,7s,8r,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-7-(1,3-dioxoisoindol-2-yl)-8-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl acetate)

3D PDB for NP0172922 ((1s,3as,3bs,5as,6r,7s,8r,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-7-(1,3-dioxoisoindol-2-yl)-8-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl acetate)

SMILES for NP0172922 ((1s,3as,3bs,5as,6r,7s,8r,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-7-(1,3-dioxoisoindol-2-yl)-8-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl acetate)

INCHI for NP0172922 ((1s,3as,3bs,5as,6r,7s,8r,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-7-(1,3-dioxoisoindol-2-yl)-8-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl acetate)

Structure for NP0172922 ((1s,3as,3bs,5as,6r,7s,8r,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-7-(1,3-dioxoisoindol-2-yl)-8-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl acetate)

3D Structure for NP0172922 ((1s,3as,3bs,5as,6r,7s,8r,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-7-(1,3-dioxoisoindol-2-yl)-8-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl acetate)