NP-MRD: Showing NP-Card for 5-{[2-amino-4-methyl-3-(sulfooxy)pentyl]oxy}-15-(5,6-dimethylhept-3-en-2-yl)-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-11-ene-16-carboxylic acid (NP0172607)

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Record Information

Version

2.0

Created at

2022-09-03 09:34:10 UTC

Updated at

2022-09-03 09:34:10 UTC

NP-MRD ID

NP0172607

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-{[2-amino-4-methyl-3-(sulfooxy)pentyl]oxy}-15-(5,6-dimethylhept-3-en-2-yl)-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-11-ene-16-carboxylic acid

Description

5-{[2-Amino-4-methyl-3-(sulfooxy)pentyl]oxy}-15-(5,6-dimethylhept-3-en-2-yl)-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]Octadec-11-ene-16-carboxylic acid belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position. 5-{[2-Amino-4-methyl-3-(sulfooxy)pentyl]oxy}-15-(5,6-dimethylhept-3-en-2-yl)-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]Octadec-11-ene-16-carboxylic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191515242D          

 45 49  0  0  0  0            999 V2000
    9.0819    0.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2646    1.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7583    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9537    1.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4601    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365    1.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365   -0.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  4  1  4  0  0  0
  6  7  2  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
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 39 42  1  0  0  0  0
 37 43  1  0  0  0  0
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 43 45  1  0  0  0  0
M  END

     RDKit          3D

100104  0  0  0  0  0  0  0  0999 V2000
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 12 67  1  0
 15 68  1  1
 16 69  1  0
 17 70  1  1
 20 71  1  0
 20 72  1  0
 21 73  1  6
 35 88  1  0
 35 89  1  0
 36 90  1  0
 36 91  1  0
 38 92  1  0
 38 93  1  0
 38 94  1  0
 39 95  1  6
 40 96  1  0
 40 97  1  0
 41 98  1  0
 41 99  1  0
 45100  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  1
 25 77  1  0
 25 78  1  0
 26 79  1  6
 31 80  1  0
 32 81  1  0
 33 82  1  0
 33 83  1  0
 33 84  1  0
 34 85  1  0
 34 86  1  0
 34 87  1  0
M  END


  Mrv1533004191515242D          

 45 49  0  0  0  0            999 V2000
    9.0819    0.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2646    1.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7583    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9537    1.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4601    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365    1.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365   -0.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    0.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349    3.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5743    3.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    2.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653    2.9114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786    3.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983    4.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2302    4.8035    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620    5.4342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994    5.3354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8609    4.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908    3.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226    3.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    2.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  4  1  4  0  0  0
  6  7  2  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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 14 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
 10 29  1  0  0  0  0
 13 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 21 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0172607

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(C)C=CC(C)C1CCC2=C3C(O)C4OC44CC(CCC4(C)C3CCC12C(O)=O)OCC(N)C(OS(O)(=O)=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C34H55NO9S/c1-18(2)20(5)8-9-21(6)23-10-11-25-27-24(13-15-33(23,25)31(37)38)32(7)14-12-22(16-34(32)30(43-34)28(27)36)42-17-26(35)29(19(3)4)44-45(39,40)41/h8-9,18-24,26,28-30,36H,10-17,35H2,1-7H3,(H,37,38)(H,39,40,41)

> <INCHI_KEY>
DSRSKNICXMPBIV-UHFFFAOYSA-N

> <FORMULA>
C34H55NO9S

> <MOLECULAR_WEIGHT>
653.87

> <EXACT_MASS>
653.359753529

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
73.08127875824314

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[2-amino-4-methyl-3-(sulfooxy)pentyl]oxy}-15-(5,6-dimethylhept-3-en-2-yl)-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-11-ene-16-carboxylic acid

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
3.6855533851837547

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.221542387799475

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5308667369940068

> <JCHEM_PKA_STRONGEST_BASIC>
8.833882782982391

> <JCHEM_POLAR_SURFACE_AREA>
168.91

> <JCHEM_REFRACTIVITY>
170.3454

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[2-amino-4-methyl-3-(sulfooxy)pentyl]oxy}-15-(5,6-dimethylhept-3-en-2-yl)-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-11-ene-16-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      16.953   1.845   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.427   2.056   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.482   0.840   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.847   3.482   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.792   4.698   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.321   3.693   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.741   5.119   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.216   5.330   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.635   6.757   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.162  -0.181   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.137   0.454   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.222   5.071   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.403   5.550   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.772   7.045   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.539   6.825   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.365   2.538   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.357   3.715   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.834   5.164   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       0.682   5.435   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -1.827   6.341   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.304   7.789   0.000  0.00  0.00           O+0
HETATM   39  S   UNK     0      -2.296   8.967   0.000  0.00  0.00           S+0
HETATM   40  O   UNK     0      -3.289  10.144   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.119   9.959   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -3.474   7.974   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -3.343   6.070   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.335   7.247   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.866   4.621   0.000  0.00  0.00           C+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   29                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   29                                                  
CONECT   14   13   15   26                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17   19                                                       
CONECT   19   18   17   20   24                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   33                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   14   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   10   13   30                                             
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   21   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39                                                            
CONECT   43   37   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Value	Source
5-{[2-amino-4-methyl-3-(sulfooxy)pentyl]oxy}-15-(5,6-dimethylhept-3-en-2-yl)-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.0,.0,.0,]octadec-11-ene-16-carboxylate	Generator
5-{[2-amino-4-methyl-3-(sulphooxy)pentyl]oxy}-15-(5,6-dimethylhept-3-en-2-yl)-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.0,.0,.0,]octadec-11-ene-16-carboxylate	Generator
5-{[2-amino-4-methyl-3-(sulphooxy)pentyl]oxy}-15-(5,6-dimethylhept-3-en-2-yl)-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.0,.0,.0,]octadec-11-ene-16-carboxylic acid	Generator
5-{[2-amino-4-methyl-3-(sulfooxy)pentyl]oxy}-15-(5,6-dimethylhept-3-en-2-yl)-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-11-ene-16-carboxylate	Generator
5-{[2-amino-4-methyl-3-(sulphooxy)pentyl]oxy}-15-(5,6-dimethylhept-3-en-2-yl)-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-11-ene-16-carboxylate	Generator
5-{[2-amino-4-methyl-3-(sulphooxy)pentyl]oxy}-15-(5,6-dimethylhept-3-en-2-yl)-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-11-ene-16-carboxylic acid	Generator

Chemical Formula

C₃₄H₅₅NO₉S

Average Mass

653.8700 Da

Monoisotopic Mass

653.35975 Da

IUPAC Name

5-{[2-amino-4-methyl-3-(sulfooxy)pentyl]oxy}-15-(5,6-dimethylhept-3-en-2-yl)-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-11-ene-16-carboxylic acid

Traditional Name

5-{[2-amino-4-methyl-3-(sulfooxy)pentyl]oxy}-15-(5,6-dimethylhept-3-en-2-yl)-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-11-ene-16-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(C)C=CC(C)C1CCC2=C3C(O)C4OC44CC(CCC4(C)C3CCC12C(O)=O)OCC(N)C(OS(O)(=O)=O)C(C)C

InChI Identifier

InChI=1S/C34H55NO9S/c1-18(2)20(5)8-9-21(6)23-10-11-25-27-24(13-15-33(23,25)31(37)38)32(7)14-12-22(16-34(32)30(43-34)28(27)36)42-17-26(35)29(19(3)4)44-45(39,40)41/h8-9,18-24,26,28-30,36H,10-17,35H2,1-7H3,(H,37,38)(H,39,40,41)

InChI Key

DSRSKNICXMPBIV-UHFFFAOYSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergostane steroids

Alternative Parents

Substituents

Ergostane-skeleton
5,6-epoxysteroid
Oxepane
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Cyclic alcohol
Organic sulfuric acid or derivatives
Amino acid or derivatives
Secondary alcohol
Amino acid
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Organopnictogen compound
Primary aliphatic amine
Organic oxygen compound
Amine
Carbonyl group
Organonitrogen compound
Organooxygen compound
Alcohol
Primary amine
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	0.37	ALOGPS
logP	3.69	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	8.83	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	168.91 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	170.35 m³·mol⁻¹	ChemAxon
Polarizability	73.08 Å³	ChemAxon
Number of Rings	5	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-{[2-amino-4-methyl-3-(sulfooxy)pentyl]oxy}-15-(5,6-dimethylhept-3-en-2-yl)-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-11-ene-16-carboxylic acid (NP0172607)

MOL for NP0172607 (5-{[2-amino-4-methyl-3-(sulfooxy)pentyl]oxy}-15-(5,6-dimethylhept-3-en-2-yl)-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-11-ene-16-carboxylic acid)

3D MOL for NP0172607 (5-{[2-amino-4-methyl-3-(sulfooxy)pentyl]oxy}-15-(5,6-dimethylhept-3-en-2-yl)-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-11-ene-16-carboxylic acid)

3D SDF for NP0172607 (5-{[2-amino-4-methyl-3-(sulfooxy)pentyl]oxy}-15-(5,6-dimethylhept-3-en-2-yl)-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-11-ene-16-carboxylic acid)

3D-SDF for NP0172607 (5-{[2-amino-4-methyl-3-(sulfooxy)pentyl]oxy}-15-(5,6-dimethylhept-3-en-2-yl)-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-11-ene-16-carboxylic acid)

PDB for NP0172607 (5-{[2-amino-4-methyl-3-(sulfooxy)pentyl]oxy}-15-(5,6-dimethylhept-3-en-2-yl)-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-11-ene-16-carboxylic acid)

3D PDB for NP0172607 (5-{[2-amino-4-methyl-3-(sulfooxy)pentyl]oxy}-15-(5,6-dimethylhept-3-en-2-yl)-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-11-ene-16-carboxylic acid)

SMILES for NP0172607 (5-{[2-amino-4-methyl-3-(sulfooxy)pentyl]oxy}-15-(5,6-dimethylhept-3-en-2-yl)-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-11-ene-16-carboxylic acid)

INCHI for NP0172607 (5-{[2-amino-4-methyl-3-(sulfooxy)pentyl]oxy}-15-(5,6-dimethylhept-3-en-2-yl)-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-11-ene-16-carboxylic acid)

Structure for NP0172607 (5-{[2-amino-4-methyl-3-(sulfooxy)pentyl]oxy}-15-(5,6-dimethylhept-3-en-2-yl)-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-11-ene-16-carboxylic acid)

3D Structure for NP0172607 (5-{[2-amino-4-methyl-3-(sulfooxy)pentyl]oxy}-15-(5,6-dimethylhept-3-en-2-yl)-10-hydroxy-2-methyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-11-ene-16-carboxylic acid)