NP-MRD: Showing NP-Card for 1-[11-(acetyloxy)-1,3a,3b,7-tetrahydroxy-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-1-yl]ethyl pyridine-3-carboxylate (NP0244047)

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Record Information

Version

2.0

Created at

2022-09-07 04:44:27 UTC

Updated at

2022-09-07 04:44:27 UTC

NP-MRD ID

NP0244047

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[11-(acetyloxy)-1,3a,3b,7-tetrahydroxy-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-1-yl]ethyl pyridine-3-carboxylate

Description

1-[16-(Acetyloxy)-5,10,11,14-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]ethyl pyridine-3-carboxylate belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. 1-[11-(acetyloxy)-1,3a,3b,7-tetrahydroxy-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-1-yl]ethyl pyridine-3-carboxylate is found in Marsdenia rostrata. Based on a literature review very few articles have been published on 1-[16-(acetyloxy)-5,10,11,14-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]ethyl pyridine-3-carboxylate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309072206442D          

 38 42  0  0  0  0            999 V2000
    3.3449   -0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328   -0.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525    0.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -1.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702   -4.1909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844   -1.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -2.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676   -1.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191   -3.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1388   -3.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733   -4.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6706   -4.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903   -5.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9221   -5.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342   -5.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0145   -4.9965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827   -4.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895   -1.8497    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
  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
  8 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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 24 37  1  0  0  0  0
  5 37  1  0  0  0  0
 20 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END


  Mrv1652309072206442D          

 38 42  0  0  0  0            999 V2000
    3.3449   -0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328   -0.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525    0.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -1.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702   -4.1909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844   -1.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -2.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676   -1.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191   -3.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1388   -3.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733   -4.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6706   -4.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903   -5.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9221   -5.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342   -5.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0145   -4.9965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827   -4.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895   -1.8497    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
  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
  8 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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 24 37  1  0  0  0  0
  5 37  1  0  0  0  0
 20 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0244047

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(OC(=O)C1=CC=CN=C1)C1(O)CCC2(O)C1(C)C(CC1C3(C)CCC(O)CC3CCC21O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H41NO8/c1-17(37-24(33)19-6-5-13-30-16-19)27(34)11-12-29(36)26(27,4)23(38-18(2)31)15-22-25(3)9-8-21(32)14-20(25)7-10-28(22,29)35/h5-6,13,16-17,20-23,32,34-36H,7-12,14-15H2,1-4H3

> <INCHI_KEY>
KEZGPGRJTLYWJT-UHFFFAOYSA-N

> <FORMULA>
C29H41NO8

> <MOLECULAR_WEIGHT>
531.646

> <EXACT_MASS>
531.283217284

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
56.70794846339611

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[16-(acetyloxy)-5,10,11,14-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethyl pyridine-3-carboxylate

> <JCHEM_LOGP>
1.2572019823333338

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.494926710750864

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.81958359668193

> <JCHEM_PKA_STRONGEST_BASIC>
3.2401538873409415

> <JCHEM_POLAR_SURFACE_AREA>
146.41000000000003

> <JCHEM_REFRACTIVITY>
136.38919999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-[16-(acetyloxy)-5,10,11,14-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethyl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       6.244  -1.307   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.728  -1.036   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.205   0.413   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.735  -2.213   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.290  -4.203   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.312  -7.735   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.678  -7.823   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.838  -3.353   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.210  -4.618   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.313  -3.169   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.782  -5.795   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.259  -7.243   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.257  -7.514   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.252  -8.421   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.729  -9.869   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.721 -11.046   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.237 -10.775   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      -3.760  -9.327   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      -2.768  -8.149   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.594  -3.453   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                                                       
CONECT    7    6    8   18                                                  
CONECT    8    7    9   10   15                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    8   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17    7   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21   22   37                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   37                                             
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   24    5   20   38                                             
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

View in JSmol

Synonyms

Value	Source
1-[16-(Acetyloxy)-5,10,11,14-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl]ethyl pyridine-3-carboxylic acid	Generator

Chemical Formula

C₂₉H₄₁NO₈

Average Mass

531.6460 Da

Monoisotopic Mass

531.28322 Da

IUPAC Name

1-[16-(acetyloxy)-5,10,11,14-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethyl pyridine-3-carboxylate

Traditional Name

1-[16-(acetyloxy)-5,10,11,14-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethyl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

CC(OC(=O)C1=CC=CN=C1)C1(O)CCC2(O)C1(C)C(CC1C3(C)CCC(O)CC3CCC21O)OC(C)=O

InChI Identifier

InChI=1S/C29H41NO8/c1-17(37-24(33)19-6-5-13-30-16-19)27(34)11-12-29(36)26(27,4)23(38-18(2)31)15-22-25(3)9-8-21(32)14-20(25)7-10-28(22,29)35/h5-6,13,16-17,20-23,32,34-36H,7-12,14-15H2,1-4H3

InChI Key

KEZGPGRJTLYWJT-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Marsdenia rostrata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
Steroid ester
3-hydroxysteroid
14-hydroxysteroid
Hydroxysteroid
17-hydroxysteroid
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Dicarboxylic acid or derivatives
Pyridine
Tertiary alcohol
Heteroaromatic compound
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Polyol
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organonitrogen compound
Organooxygen compound
Carbonyl group
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	1.26	ChemAxon
pKa (Strongest Acidic)	12.82	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	146.41 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	136.39 m³·mol⁻¹	ChemAxon
Polarizability	56.71 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

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

162905585

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-[11-(acetyloxy)-1,3a,3b,7-tetrahydroxy-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-1-yl]ethyl pyridine-3-carboxylate (NP0244047)

MOL for NP0244047 (1-[11-(acetyloxy)-1,3a,3b,7-tetrahydroxy-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-1-yl]ethyl pyridine-3-carboxylate)

3D MOL for NP0244047 (1-[11-(acetyloxy)-1,3a,3b,7-tetrahydroxy-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-1-yl]ethyl pyridine-3-carboxylate)

3D SDF for NP0244047 (1-[11-(acetyloxy)-1,3a,3b,7-tetrahydroxy-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-1-yl]ethyl pyridine-3-carboxylate)

3D-SDF for NP0244047 (1-[11-(acetyloxy)-1,3a,3b,7-tetrahydroxy-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-1-yl]ethyl pyridine-3-carboxylate)

PDB for NP0244047 (1-[11-(acetyloxy)-1,3a,3b,7-tetrahydroxy-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-1-yl]ethyl pyridine-3-carboxylate)

3D PDB for NP0244047 (1-[11-(acetyloxy)-1,3a,3b,7-tetrahydroxy-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-1-yl]ethyl pyridine-3-carboxylate)

SMILES for NP0244047 (1-[11-(acetyloxy)-1,3a,3b,7-tetrahydroxy-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-1-yl]ethyl pyridine-3-carboxylate)

INCHI for NP0244047 (1-[11-(acetyloxy)-1,3a,3b,7-tetrahydroxy-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-1-yl]ethyl pyridine-3-carboxylate)

Structure for NP0244047 (1-[11-(acetyloxy)-1,3a,3b,7-tetrahydroxy-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-1-yl]ethyl pyridine-3-carboxylate)

3D Structure for NP0244047 (1-[11-(acetyloxy)-1,3a,3b,7-tetrahydroxy-9a,11a-dimethyl-dodecahydrocyclopenta[a]phenanthren-1-yl]ethyl pyridine-3-carboxylate)