NP-MRD: Showing NP-Card for (6r)-6-[(1r,3as,3br,4r,5ar,7s,9as,9bs,11ar)-7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylhept-1-en-3-one (NP0326965)

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Record Information

Version

2.0

Created at

2022-09-12 09:04:43 UTC

Updated at

2022-09-12 09:04:43 UTC

NP-MRD ID

NP0326965

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6r)-6-[(1r,3as,3br,4r,5ar,7s,9as,9bs,11ar)-7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylhept-1-en-3-one

Description

CHEMBL442622 belongs to the class of organic compounds known as cholestane steroids. These are steroids with a structure containing the 27-carbon cholestane skeleton. Thus, CHEMBL442622 is considered to be a steroid conjugate. (6r)-6-[(1r,3as,3br,4r,5ar,7s,9as,9bs,11ar)-7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylhept-1-en-3-one is found in Squalus acanthias. Based on a literature review very few articles have been published on CHEMBL442622.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122211042D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309122211042D          

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   -7.5427    7.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7357    7.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1837    8.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4808    6.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0328    6.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6738    6.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4189    5.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6119    5.5771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0599    6.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570    4.7924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8419    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570    3.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6586    5.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  8  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  6  0  0  0
 15 20  1  0  0  0  0
 20 21  1  6  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  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 24 35  1  0  0  0  0
 36 35  1  6  0  0  0
 20 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 14 38  1  0  0  0  0
 38 39  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0326965

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CCC(=O)C(C)=C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)NCCCNCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C34H61N3O2/c1-23(2)30(38)12-9-24(3)27-10-11-28-32-29(14-16-34(27,28)5)33(4)15-13-26(21-25(33)22-31(32)39)37-20-8-19-36-18-7-6-17-35/h24-29,31-32,36-37,39H,1,6-22,35H2,2-5H3/t24-,25-,26+,27-,28+,29+,31-,32+,33+,34-/m1/s1

> <INCHI_KEY>
YEKXNRKKBNWRAG-ZKOIBESGSA-N

> <FORMULA>
C34H61N3O2

> <MOLECULAR_WEIGHT>
543.881

> <EXACT_MASS>
543.476378216

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
70.22600895855807

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-6-[(1S,2S,5S,7R,9R,10R,11S,14R,15R)-5-({3-[(4-aminobutyl)amino]propyl}amino)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methylhept-1-en-3-one

> <JCHEM_LOGP>
4.996368064999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
10.894395668947855

> <JCHEM_POLAR_SURFACE_AREA>
87.38000000000001

> <JCHEM_REFRACTIVITY>
163.3114

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-[(1S,2S,5S,7R,9R,10R,11S,14R,15R)-5-({3-[(4-aminobutyl)amino]propyl}amino)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methylhept-1-en-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0     -14.080  14.300   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.573  13.980   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.543  15.125   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.097  12.516   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0     -13.128  11.371   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0     -10.591  12.195   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.115  10.731   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.609  10.411   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.578  11.555   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.133   8.946   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.038   7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.133   6.454   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.829  10.002   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       6.668   3.850   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      13.337   4.620   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   38                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13   10   19                                             
CONECT   19   18                                                            
CONECT   20   15   21   22   36                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   35                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   24   36                                                       
CONECT   36   35   20   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   14   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₆₁N₃O₂

Average Mass

543.8810 Da

Monoisotopic Mass

543.47638 Da

IUPAC Name

(6R)-6-[(1S,2S,5S,7R,9R,10R,11S,14R,15R)-5-({3-[(4-aminobutyl)amino]propyl}amino)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methylhept-1-en-3-one

Traditional Name

(6R)-6-[(1S,2S,5S,7R,9R,10R,11S,14R,15R)-5-({3-[(4-aminobutyl)amino]propyl}amino)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methylhept-1-en-3-one

CAS Registry Number

Not Available

SMILES

C[C@H](CCC(=O)C(C)=C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)NCCCNCCCCN

InChI Identifier

InChI=1S/C34H61N3O2/c1-23(2)30(38)12-9-24(3)27-10-11-28-32-29(14-16-34(27,28)5)33(4)15-13-26(21-25(33)22-31(32)39)37-20-8-19-36-18-7-6-17-35/h24-29,31-32,36-37,39H,1,6-22,35H2,2-5H3/t24-,25-,26+,27-,28+,29+,31-,32+,33+,34-/m1/s1

InChI Key

YEKXNRKKBNWRAG-ZKOIBESGSA-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
Squalus acanthias	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholestane steroids. These are steroids with a structure containing the 27-carbon cholestane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholestane steroids

Alternative Parents

Substituents

Cholestane-skeleton
24-oxosteroid
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Pregnane-type alkaloid
Steroidal alkaloid
Hydroxysteroid
Oxosteroid
7-hydroxysteroid
Azasteroid
Alkaloid or derivatives
Alpha-branched alpha,beta-unsaturated-ketone
Alpha,beta-unsaturated ketone
Cyclic alcohol
Enone
Acryloyl-group
Secondary alcohol
Ketone
Secondary amine
Secondary aliphatic amine
Primary amine
Primary aliphatic amine
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Alcohol
Carbonyl group
Organic nitrogen compound
Organic oxide
Amine
Hydrocarbon derivative
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	ChemAxon
pKa (Strongest Basic)	10.89	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	87.38 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	163.31 m³·mol⁻¹	ChemAxon
Polarizability	70.23 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

9975339

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11800671

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (6r)-6-[(1r,3as,3br,4r,5ar,7s,9as,9bs,11ar)-7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylhept-1-en-3-one (NP0326965)

MOL for NP0326965 ((6r)-6-[(1r,3as,3br,4r,5ar,7s,9as,9bs,11ar)-7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylhept-1-en-3-one)

3D MOL for NP0326965 ((6r)-6-[(1r,3as,3br,4r,5ar,7s,9as,9bs,11ar)-7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylhept-1-en-3-one)

3D SDF for NP0326965 ((6r)-6-[(1r,3as,3br,4r,5ar,7s,9as,9bs,11ar)-7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylhept-1-en-3-one)

3D-SDF for NP0326965 ((6r)-6-[(1r,3as,3br,4r,5ar,7s,9as,9bs,11ar)-7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylhept-1-en-3-one)

PDB for NP0326965 ((6r)-6-[(1r,3as,3br,4r,5ar,7s,9as,9bs,11ar)-7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylhept-1-en-3-one)

3D PDB for NP0326965 ((6r)-6-[(1r,3as,3br,4r,5ar,7s,9as,9bs,11ar)-7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylhept-1-en-3-one)

SMILES for NP0326965 ((6r)-6-[(1r,3as,3br,4r,5ar,7s,9as,9bs,11ar)-7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylhept-1-en-3-one)

INCHI for NP0326965 ((6r)-6-[(1r,3as,3br,4r,5ar,7s,9as,9bs,11ar)-7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylhept-1-en-3-one)

Structure for NP0326965 ((6r)-6-[(1r,3as,3br,4r,5ar,7s,9as,9bs,11ar)-7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylhept-1-en-3-one)

3D Structure for NP0326965 ((6r)-6-[(1r,3as,3br,4r,5ar,7s,9as,9bs,11ar)-7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylhept-1-en-3-one)