NP-MRD: Showing NP-Card for Stevastelin D3 (NP0023347)

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Record Information

Version

2.0

Created at

2021-01-06 08:26:24 UTC

Updated at

2021-07-15 17:41:30 UTC

NP-MRD ID

NP0023347

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Stevastelin D3

Provided By

NPAtlas

Description

Stevastelin D3 is found in Penicillium sp. Based on a literature review very few articles have been published on {1-[5,8,11-trihydroxy-13-(3-hydroxyhexadecan-2-yl)-12-methyl-3-methylidene-2-oxo-9-(propan-2-yl)-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-6-yl]ethoxy}sulfonic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108173D          

103103  0  0  0  0            999 V2000
   -2.3723   -3.0117    2.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651   -1.7570    2.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788   -1.7067    2.4828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2058   -0.7923    1.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8899   -0.1115    2.8262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5250   -0.4850    0.5510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5834   -1.6981   -0.3539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8416   -1.2492   -1.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5606   -2.5430    0.1145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1449   -4.1269    0.2996 S   0  0  2  0  0  6  0  0  0  0  0  0
   -6.5729   -4.5592    1.6969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6705   -4.4017    0.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0079   -5.1178   -0.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0925    1.4655    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

103103  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042108173D          

103103  0  0  0  0            999 V2000
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  7  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  6 14  1  0  0  0  0
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 35 36  1  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 26 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45  2  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  3 49  1  0  0  0  0
  6 50  1  6  0  0  0
  7 51  1  6  0  0  0
  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
 13 55  1  0  0  0  0
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 42100  1  0  0  0  0
 43101  1  0  0  0  0
 43102  1  0  0  0  0
 43103  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023347

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)C(=C([H])[H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[S](=O)(=O)O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H57N3O10S/c1-8-9-10-11-12-13-14-15-16-17-18-19-25(36)21(4)28-22(5)29(37)34-26(20(2)3)30(38)35-27(24(7)45-46(41,42)43)31(39)33-23(6)32(40)44-28/h20-22,24-28,36H,6,8-19H2,1-5,7H3,(H,33,39)(H,34,37)(H,35,38)(H,41,42,43)/t21-,22-,24+,25-,26+,27-,28+/m1/s1

> <INCHI_KEY>
ZILRHQOCEUWYFR-UHFFFAOYSA-N

> <FORMULA>
C32H57N3O10S

> <MOLECULAR_WEIGHT>
675.88

> <EXACT_MASS>
675.376466221

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
73.98840627940776

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S)-1-[(6R,9S,12R,13S)-13-[(2R,3R)-3-hydroxyhexadecan-2-yl]-12-methyl-3-methylidene-2,5,8,11-tetraoxo-9-(propan-2-yl)-1-oxa-4,7,10-triazacyclotridecan-6-yl]ethoxy]sulfonic acid

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
3.3379814925472147

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.382787217178816

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7584727587129283

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7529656638008101

> <JCHEM_POLAR_SURFACE_AREA>
197.42999999999998

> <JCHEM_REFRACTIVITY>
172.18680000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-[(6R,9S,12R,13S)-13-[(2R,3R)-3-hydroxyhexadecan-2-yl]-9-isopropyl-12-methyl-3-methylidene-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-6-yl]ethoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

103103  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
 10  9  1  6
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 10 12  2  0
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  6 14  1  0
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 17 18  1  0
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 42 99  1  0
 42100  1  0
 43101  1  0
 43102  1  0
 43103  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -2.372  -3.012   2.457  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.865  -1.757   2.391  0.00  0.00           C+0
HETATM    3  N   UNK     0      -4.279  -1.707   2.483  0.00  0.00           N+0
HETATM    4  C   UNK     0      -5.206  -0.792   1.960  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.890  -0.112   2.826  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.525  -0.485   0.551  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.583  -1.698  -0.354  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.842  -1.249  -1.777  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.561  -2.543   0.115  0.00  0.00           O+0
HETATM   10  S   UNK     0      -6.145  -4.127   0.300  0.00  0.00           S+0
HETATM   11  O   UNK     0      -6.573  -4.559   1.697  0.00  0.00           O+0
HETATM   12  O   UNK     0      -4.670  -4.402   0.214  0.00  0.00           O+0
HETATM   13  O   UNK     0      -7.008  -5.118  -0.758  0.00  0.00           O+0
HETATM   14  N   UNK     0      -6.861   0.099   0.447  0.00  0.00           N+0
HETATM   15  C   UNK     0      -7.093   1.466   0.166  0.00  0.00           C+0
HETATM   16  O   UNK     0      -8.179   1.843  -0.335  0.00  0.00           O+0
HETATM   17  C   UNK     0      -6.061   2.486   0.455  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.643   3.864   0.690  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.580   3.787   1.875  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.421   4.401  -0.466  0.00  0.00           C+0
HETATM   21  N   UNK     0      -5.070   2.457  -0.585  0.00  0.00           N+0
HETATM   22  C   UNK     0      -3.684   2.758  -0.388  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.150   3.383  -1.330  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.966   2.379   0.788  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.536   3.705   1.485  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.769   1.434   0.684  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.213   1.304  -0.702  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.117   0.702  -1.741  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.191   0.811  -0.837  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.502   0.748  -2.198  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.580  -0.441  -0.175  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.040  -0.723  -0.513  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.972   0.357  -0.095  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.389  -0.093  -0.498  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.375   0.960  -0.125  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.796   0.494  -0.506  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.935   0.237  -1.953  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.296  -0.093  -2.420  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.065  -1.233  -1.941  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.527  -1.340  -0.550  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.334  -2.651  -0.419  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.812  -2.752   1.028  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.599  -4.049   1.125  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.976   0.296   1.378  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.899  -0.654   2.256  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.946  -0.798   3.174  0.00  0.00           O+0
HETATM   47  H   UNK     0      -1.307  -3.224   2.404  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.989  -3.892   2.570  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.788  -2.500   3.060  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.773   0.187   0.100  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.633  -2.246  -0.380  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.672  -0.555  -1.881  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.931  -0.726  -2.126  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.912  -2.151  -2.439  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.951  -4.876  -0.805  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.692  -0.514   0.584  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.564   2.203   1.403  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.826   4.565   0.949  0.00  0.00           H+0
HETATM   59  H   UNK     0      -8.603   3.578   1.475  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.604   4.816   2.305  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.279   3.025   2.626  0.00  0.00           H+0
HETATM   62  H   UNK     0      -8.517   4.266  -0.341  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.273   5.513  -0.493  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.047   4.003  -1.417  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.432   2.191  -1.551  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.599   1.925   1.603  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.744   4.199   0.889  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.469   4.302   1.551  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.243   3.471   2.529  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.973   2.057   1.209  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.085   2.391  -1.121  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.106   1.280  -2.715  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.152   0.664  -1.435  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.730  -0.307  -2.068  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.845   1.654  -0.450  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.281   1.610  -2.667  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.540  -0.411   0.936  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.052  -1.276  -0.509  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.186  -0.931  -1.585  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.331  -1.654   0.048  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.014   0.578   0.971  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.788   1.254  -0.741  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.657  -1.067  -0.091  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.379  -0.182  -1.619  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.215   1.876  -0.749  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.333   1.161   0.951  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.863  -0.489   0.040  0.00  0.00           H+0
HETATM   88  H   UNK     0       7.486   1.240  -0.088  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.622   1.205  -2.473  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.179  -0.528  -2.324  0.00  0.00           H+0
HETATM   91  H   UNK     0       8.935   0.866  -2.321  0.00  0.00           H+0
HETATM   92  H   UNK     0       8.241  -0.182  -3.560  0.00  0.00           H+0
HETATM   93  H   UNK     0       9.980  -1.327  -2.625  0.00  0.00           H+0
HETATM   94  H   UNK     0       8.445  -2.172  -2.169  0.00  0.00           H+0
HETATM   95  H   UNK     0       8.797  -1.303   0.240  0.00  0.00           H+0
HETATM   96  H   UNK     0      10.300  -0.547  -0.308  0.00  0.00           H+0
HETATM   97  H   UNK     0      11.217  -2.583  -1.061  0.00  0.00           H+0
HETATM   98  H   UNK     0       9.726  -3.531  -0.649  0.00  0.00           H+0
HETATM   99  H   UNK     0       9.957  -2.797   1.700  0.00  0.00           H+0
HETATM  100  H   UNK     0      11.478  -1.871   1.244  0.00  0.00           H+0
HETATM  101  H   UNK     0      11.000  -4.849   0.696  0.00  0.00           H+0
HETATM  102  H   UNK     0      12.582  -3.991   0.612  0.00  0.00           H+0
HETATM  103  H   UNK     0      11.836  -4.293   2.189  0.00  0.00           H+0
CONECT    1    2   47   48                                                  
CONECT    2    1    3   45                                                  
CONECT    3    2    4   49                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   14   50                                             
CONECT    7    6    8    9   51                                             
CONECT    8    7   52   53   54                                             
CONECT    9    7   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   55                                                       
CONECT   14    6   15   56                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   21   57                                             
CONECT   18   17   19   20   58                                             
CONECT   19   18   59   60   61                                             
CONECT   20   18   62   63   64                                             
CONECT   21   17   22   65                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   66                                             
CONECT   25   24   67   68   69                                             
CONECT   26   24   27   44   70                                             
CONECT   27   26   28   29   71                                             
CONECT   28   27   72   73   74                                             
CONECT   29   27   30   31   75                                             
CONECT   30   29   76                                                       
CONECT   31   29   32   77   78                                             
CONECT   32   31   33   79   80                                             
CONECT   33   32   34   81   82                                             
CONECT   34   33   35   83   84                                             
CONECT   35   34   36   85   86                                             
CONECT   36   35   37   87   88                                             
CONECT   37   36   38   89   90                                             
CONECT   38   37   39   91   92                                             
CONECT   39   38   40   93   94                                             
CONECT   40   39   41   95   96                                             
CONECT   41   40   42   97   98                                             
CONECT   42   41   43   99  100                                             
CONECT   43   42  101  102  103                                             
CONECT   44   26   45                                                       
CONECT   45   44   46    2                                                  
CONECT   46   45                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    3                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53    8                                                            
CONECT   54    8                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   34                                                            
CONECT   84   34                                                            
CONECT   85   35                                                            
CONECT   86   35                                                            
CONECT   87   36                                                            
CONECT   88   36                                                            
CONECT   89   37                                                            
CONECT   90   37                                                            
CONECT   91   38                                                            
CONECT   92   38                                                            
CONECT   93   39                                                            
CONECT   94   39                                                            
CONECT   95   40                                                            
CONECT   96   40                                                            
CONECT   97   41                                                            
CONECT   98   41                                                            
CONECT   99   42                                                            
CONECT  100   42                                                            
CONECT  101   43                                                            
CONECT  102   43                                                            
CONECT  103   43                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  206    0
END

RDKit          3D

103103  0  0  0  0  0  0  0  0999 V2000
   -2.3723   -3.0117    2.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651   -1.7570    2.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788   -1.7067    2.4828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2058   -0.7923    1.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8899   -0.1115    2.8262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5250   -0.4850    0.5510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5834   -1.6981   -0.3539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8416   -1.2492   -1.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5606   -2.5430    0.1145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1449   -4.1269    0.2996 S   0  0  2  0  0  6  0  0  0  0  0  0
   -6.5729   -4.5592    1.6969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6705   -4.4017    0.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0079   -5.1178   -0.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8608    0.0993    0.4466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0925    1.4655    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1787    1.8426   -0.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0611    2.4865    0.4547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6428    3.8640    0.6899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5800    3.7865    1.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4208    4.4014   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0698    2.4568   -0.5853 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6839    2.7576   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498    3.3834   -1.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9665    2.3793    0.7878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5356    3.7049    1.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693    1.4338    0.6835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2132    1.3041   -0.7020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1171    0.7020   -1.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911    0.8112   -0.8369 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5017    0.7483   -2.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798   -0.4413   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401   -0.7233   -0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    0.3573   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887   -0.0926   -0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3750    0.9598   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7956    0.4943   -0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9352    0.2373   -1.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2960   -0.0928   -2.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0652   -1.2327   -1.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275   -1.3404   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3344   -2.6506   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8116   -2.7520    1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5994   -4.0486    1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9764    0.2956    1.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988   -0.6544    2.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457   -0.7975    3.1739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065   -3.2240    2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9894   -3.8918    2.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7878   -2.4998    3.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7730    0.1870    0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6335   -2.2456   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6723   -0.5548   -1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9314   -0.7264   -2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9121   -2.1509   -2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9509   -4.8762   -0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6919   -0.5136    0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5636    2.2028    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8257    4.5649    0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6029    3.5783    1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6042    4.8156    2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2794    3.0250    2.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2727    5.5125   -0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4322    2.1912   -1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5990    1.9249    1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435    4.1994    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689    4.3016    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2433    3.4713    2.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9733    2.0571    1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0848    2.3910   -1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055    1.2797   -2.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520    0.6640   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305   -0.3068   -2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8454    1.6540   -0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812    1.6100   -2.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5402   -0.4114    0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -1.2757   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860   -0.9307   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314   -1.6541    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0136    0.5781    0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881    1.2545   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -1.0666   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3787   -0.1815   -1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152    1.8758   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.1613    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8629   -0.4892    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6221    1.2050   -2.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1792   -0.5277   -2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9348    0.8656   -2.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2412   -0.1819   -3.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9799   -1.3266   -2.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4452   -2.1718   -2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7965   -1.3033    0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3000   -0.5472   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2169   -2.5832   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257   -3.5307   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9574   -2.7968    1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4780   -1.8710    1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0003   -4.8491    0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5821   -3.9908    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8364   -4.2930    2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
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 43103  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
{1-[5,8,11-trihydroxy-13-(3-hydroxyhexadecan-2-yl)-12-methyl-3-methylidene-2-oxo-9-(propan-2-yl)-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-6-yl]ethoxy}sulfonate	Generator
{1-[5,8,11-trihydroxy-13-(3-hydroxyhexadecan-2-yl)-12-methyl-3-methylidene-2-oxo-9-(propan-2-yl)-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-6-yl]ethoxy}sulphonate	Generator
{1-[5,8,11-trihydroxy-13-(3-hydroxyhexadecan-2-yl)-12-methyl-3-methylidene-2-oxo-9-(propan-2-yl)-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-6-yl]ethoxy}sulphonic acid	Generator

Chemical Formula

C₃₂H₅₇N₃O₁₀S

Average Mass

675.8800 Da

Monoisotopic Mass

675.37647 Da

IUPAC Name

[(1S)-1-[(6R,9S,12R,13S)-13-[(2R,3R)-3-hydroxyhexadecan-2-yl]-12-methyl-3-methylidene-2,5,8,11-tetraoxo-9-(propan-2-yl)-1-oxa-4,7,10-triazacyclotridecan-6-yl]ethoxy]sulfonic acid

Traditional Name

(1S)-1-[(6R,9S,12R,13S)-13-[(2R,3R)-3-hydroxyhexadecan-2-yl]-9-isopropyl-12-methyl-3-methylidene-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-6-yl]ethoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(O)C(C)C1OC(=O)C(=C)NC(=O)C(NC(=O)C(NC(=O)C1C)C(C)C)C(C)OS(O)(=O)=O

InChI Identifier

InChI=1S/C32H57N3O10S/c1-8-9-10-11-12-13-14-15-16-17-18-19-25(36)21(4)28-22(5)29(37)34-26(20(2)3)30(38)35-27(24(7)45-46(41,42)43)31(39)33-23(6)32(40)44-28/h20-22,24-28,36H,6,8-19H2,1-5,7H3,(H,33,39)(H,34,37)(H,35,38)(H,41,42,43)

InChI Key

ZILRHQOCEUWYFR-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Penicillium sp.	NPAtlas	8968400

Chemical Taxonomy

Classification

Not classified

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	2.9	ALOGPS
logP	3.34	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	-0.75	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	197.43 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	172.19 m³·mol⁻¹	ChemAxon
Polarizability	73.99 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA020515

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444447

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85254229

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Stevastelin D3 (NP0023347)

MOL for NP0023347 (Stevastelin D3)

3D MOL for NP0023347 (Stevastelin D3)

3D SDF for NP0023347 (Stevastelin D3)

3D-SDF for NP0023347 (Stevastelin D3)

PDB for NP0023347 (Stevastelin D3)

3D PDB for NP0023347 (Stevastelin D3)

SMILES for NP0023347 (Stevastelin D3)

INCHI for NP0023347 (Stevastelin D3)

Structure for NP0023347 (Stevastelin D3)

3D Structure for NP0023347 (Stevastelin D3)