NP-MRD: Showing NP-Card for stelleralide C (NP0040743)

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Record Information

Version

2.0

Created at

2021-06-20 22:49:22 UTC

Updated at

2021-06-30 00:14:49 UTC

NP-MRD ID

NP0040743

Secondary Accession Numbers

None

Natural Product Identification

Common Name

stelleralide C

Provided By

JEOL Database JEOL Logo

Description

stelleralide C is found in Stellera chamaejasme L. stelleralide C was first documented in 2011 (Asada, Y., et al.). Based on a literature review very few articles have been published on Stelleralide C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100493D          

 94102  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306212100493D          

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 23 71  1  0  0  0  0
 28 79  1  0  0  0  0
 28 80  1  0  0  0  0
 28 81  1  0  0  0  0
 24 72  1  0  0  0  0
 24 73  1  0  0  0  0
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 26 76  1  0  0  0  0
 26 77  1  0  0  0  0
 14 61  1  0  0  0  0
 13 60  1  0  0  0  0
 12 59  1  0  0  0  0
 16 63  1  0  0  0  0
 15 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040743

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]12O[C@@]1([H])[C@@]1([H])[C@@]3([H])O[C@]45O[C@@]3(C(=C([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]1(O4)[C@]1([H])[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C5([H])[H])[C@]3(OC(=O)[C@@]1(O3)[C@]2([H])O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H46O11/c1-20(2)33-17-23(18-42-29(39)22-14-10-8-11-15-22)36-25-27(33)44-35(47-33,48-36)16-12-7-5-6-9-13-21(3)24-26(36)37(31(41)45-32(24,4)46-37)30(40)34(19-38)28(25)43-34/h8,10-11,14-15,21,23-28,30,38,40H,1,5-7,9,12-13,16-19H2,2-4H3/t21-,23-,24+,25+,26-,27+,28-,30+,32-,33+,34-,35+,36+,37-/m0/s1

> <INCHI_KEY>
ATEJNOOTFRNGFH-BIDSQZLISA-N

> <FORMULA>
C37H46O11

> <MOLECULAR_WEIGHT>
666.764

> <EXACT_MASS>
666.304012301

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
69.53869140684057

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,24S,26S)-10-hydroxy-9-(hydroxymethyl)-14,16-dimethyl-12-oxo-4-(prop-1-en-2-yl)-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.1^{4,24}.1^{5,24}.1^{11,14}.0^{1,6}.0^{7,9}.0^{11,26}]nonacosan-2-yl]methyl benzoate

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
5.071509704000002

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.302536692542112

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.48125425268551

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1497666401465247

> <JCHEM_POLAR_SURFACE_AREA>
142.51

> <JCHEM_REFRACTIVITY>
167.19870000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,24S,26S)-10-hydroxy-9-(hydroxymethyl)-14,16-dimethyl-12-oxo-4-(prop-1-en-2-yl)-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.1^{4,24}.1^{5,24}.1^{11,14}.0^{1,6}.0^{7,9}.0^{11,26}]nonacosan-2-yl]methyl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94102  0  0  0  0  0  0  0  0999 V2000
   -3.7899    1.6823   -4.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4914    1.6516   -3.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8476   -0.3672   -2.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833   -1.3811   -1.4353 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.6937   -3.3455   -2.7386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7342   -4.6180   -2.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156   -5.1477   -1.5452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9546   -5.3098   -2.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2261   -6.6969   -3.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 36  1  1
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 44 92  1  6
 38 87  1  1
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 34 84  1  0
 34 85  1  0
 34 86  1  0
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 41 89  1  0
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 42 91  1  0
  1 49  1  0
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  3 51  1  0
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 28 79  1  0
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 16 63  1  0
 15 62  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.790   1.682  -4.307  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.491   1.652  -3.953  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.510   2.548  -4.674  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.918   0.765  -2.847  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.848  -0.367  -2.354  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.083  -1.381  -1.435  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.566  -2.526  -2.355  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.694  -3.345  -2.739  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.734  -4.618  -2.279  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.916  -5.148  -1.545  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.955  -5.310  -2.776  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.860  -4.700  -3.656  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.993  -5.395  -4.089  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.226  -6.697  -3.648  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.329  -7.310  -2.774  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.196  -6.620  -2.339  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.989  -0.639  -0.555  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.238  -0.583  -1.343  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.276   0.373  -2.412  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.613   0.335  -3.155  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.868   0.635  -2.325  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.320  -0.462  -1.354  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.587  -1.807  -2.038  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.064  -2.908  -1.084  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.155  -3.182   0.118  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.685  -3.419  -0.253  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.805  -3.624   0.998  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.787  -5.118   1.339  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.622  -3.004   0.823  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.609  -1.408   0.803  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.477  -1.153   2.068  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.500  -2.171   1.936  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.597  -3.281   2.007  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.400  -4.565   1.974  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.915  -3.099   3.232  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.731  -1.742   3.267  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.059  -1.152   4.095  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.106   0.169   2.495  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.397   0.330   1.881  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.254   1.372   2.204  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.259   2.475   3.217  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.765   1.996   4.461  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.054   1.087   1.675  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.875   1.675   0.769  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.493   0.835  -0.327  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.375   1.589  -1.659  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.028   1.681  -1.920  0.00  0.00           O+0
HETATM   48  O   UNK     0      -0.751   0.106  -3.368  0.00  0.00           O+0
HETATM   49  H   UNK     0      -4.548   1.070  -3.830  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.142   2.333  -5.104  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.999   3.163  -5.437  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.022   3.232  -3.973  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.743   1.954  -5.180  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.700   0.054  -1.805  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.279  -0.906  -3.207  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.843  -1.799  -0.762  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.759  -3.119  -1.927  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.158  -2.150  -3.296  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.696  -3.688  -4.016  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.692  -4.920  -4.773  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.108  -7.236  -3.987  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.511  -8.326  -2.432  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.502  -7.109  -1.659  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.571   1.090  -3.953  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.718  -0.623  -3.675  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.723   1.566  -1.764  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.693   0.826  -3.023  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.580  -0.564  -0.557  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.244  -0.127  -0.865  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.690  -2.163  -2.554  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.350  -1.669  -2.814  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.063  -2.652  -0.712  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.177  -3.835  -1.660  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.224  -2.338   0.815  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.546  -4.054   0.655  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.323  -2.565  -0.816  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.605  -4.280  -0.929  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.288  -3.114   1.841  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.401  -5.290   2.347  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.797  -5.541   1.321  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.177  -5.680   0.625  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.093  -3.404  -0.062  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.425  -1.111   1.026  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.129  -4.572   2.793  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.784  -5.457   2.099  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.969  -4.651   1.044  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.327   0.135   3.569  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.848  -0.531   1.997  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.634   3.319   2.907  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.276   2.849   3.372  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.064   1.512   4.281  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.731   2.715   0.500  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.562   0.808  -0.110  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.808   2.592  -1.587  0.00  0.00           H+0
CONECT    1    2   49   50                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   51   52   53                                             
CONECT    4   48    2   46    5                                             
CONECT    5    6    4   54   55                                             
CONECT    6    5    7   17   56                                             
CONECT    7    8    6   57   58                                             
CONECT    8    7    9                                                       
CONECT    9    8   11   10                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   13   11   59                                                  
CONECT   13   14   12   60                                                  
CONECT   14   13   15   61                                                  
CONECT   15   16   14   62                                                  
CONECT   16   11   15   63                                                  
CONECT   17   45   18   30    6                                             
CONECT   18   17   19                                                       
CONECT   19   47   48   18   20                                             
CONECT   20   19   21   64   65                                             
CONECT   21   20   22   66   67                                             
CONECT   22   21   23   68   69                                             
CONECT   23   22   24   70   71                                             
CONECT   24   23   25   72   73                                             
CONECT   25   24   26   74   75                                             
CONECT   26   25   27   76   77                                             
CONECT   27   29   28   78   26                                             
CONECT   28   27   79   80   81                                             
CONECT   29   30   33   27   82                                             
CONECT   30   29   17   31   83                                             
CONECT   31   32   38   30   36                                             
CONECT   32   31   33                                                       
CONECT   33   29   34   35   32                                             
CONECT   34   33   84   85   86                                             
CONECT   35   33   36                                                       
CONECT   36   37   35   31                                                  
CONECT   37   36                                                            
CONECT   38   39   40   31   87                                             
CONECT   39   38   88                                                       
CONECT   40   44   38   43   41                                             
CONECT   41   42   40   89   90                                             
CONECT   42   41   91                                                       
CONECT   43   44   40                                                       
CONECT   44   45   40   43   92                                             
CONECT   45   17   44   93   46                                             
CONECT   46   47   45    4   94                                             
CONECT   47   46   19                                                       
CONECT   48    4   19                                                       
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    3                                                            
CONECT   54    5                                                            
CONECT   55    5                                                            
CONECT   56    6                                                            
CONECT   57    7                                                            
CONECT   58    7                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   24                                                            
CONECT   74   25                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   26                                                            
CONECT   78   27                                                            
CONECT   79   28                                                            
CONECT   80   28                                                            
CONECT   81   28                                                            
CONECT   82   29                                                            
CONECT   83   30                                                            
CONECT   84   34                                                            
CONECT   85   34                                                            
CONECT   86   34                                                            
CONECT   87   38                                                            
CONECT   88   39                                                            
CONECT   89   41                                                            
CONECT   90   41                                                            
CONECT   91   42                                                            
CONECT   92   44                                                            
CONECT   93   45                                                            
CONECT   94   46                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  204    0
END

RDKit          3D

94102  0  0  0  0  0  0  0  0999 V2000
   -3.7899    1.6823   -4.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4914    1.6516   -3.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105    2.5476   -4.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9183    0.7645   -2.8474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8476   -0.3672   -2.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833   -1.3811   -1.4353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5659   -2.5256   -2.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937   -3.3455   -2.7386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7342   -4.6180   -2.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156   -5.1477   -1.5452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9546   -5.3098   -2.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8602   -4.7005   -3.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9926   -5.3948   -4.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2261   -6.6969   -3.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3293   -7.3101   -2.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1962   -6.6199   -2.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9885   -0.6388   -0.5546 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2384   -0.5832   -1.3435 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755    0.3733   -2.4124 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6132    0.3352   -3.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.6346   -2.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3200   -0.4617   -1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873   -1.8071   -2.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0636   -2.9078   -1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545   -3.1822    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845   -3.4194   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8045   -3.6240    0.9976 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7865   -5.1179    1.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6224   -3.0041    0.8229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6087   -1.4081    0.8029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4770   -1.1526    2.0677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5003   -2.1709    1.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5968   -3.2811    2.0072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3996   -4.5647    1.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146   -3.0993    3.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307   -1.7417    3.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591   -1.1519    4.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059    0.1691    2.4947 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3973    0.3299    1.8811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540    1.3718    2.2041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2589    2.4749    3.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    1.9963    4.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536    1.0872    1.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8752    1.6748    0.7688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4930    0.8351   -0.3267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3746    1.5885   -1.6587 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0283    1.6808   -1.9201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505    0.1059   -3.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5476    1.0703   -3.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1421    2.3325   -5.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9994    3.1626   -5.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217    3.2316   -3.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430    1.9540   -5.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7004    0.0538   -1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792   -0.9055   -3.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433   -1.7985   -0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7592   -3.1186   -1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576   -2.1500   -3.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6964   -3.6880   -4.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6921   -4.9201   -4.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1076   -7.2358   -3.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5106   -8.3263   -2.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5016   -7.1092   -1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713    1.0897   -3.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182   -0.6230   -3.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232    1.5661   -1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933    0.8262   -3.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798   -0.5643   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436   -0.1268   -0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6902   -2.1635   -2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3502   -1.6691   -2.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0632   -2.6515   -0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1773   -3.8349   -1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236   -2.3383    0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461   -4.0544    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226   -2.5649   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045   -4.2797   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884   -3.1135    1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1765   -5.6803    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932   -3.4040   -0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4251   -1.1109    1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289   -4.5716    2.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844   -5.4567    2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692   -4.6507    1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3270    0.1347    3.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8481   -0.5313    1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341    3.3191    2.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2758    2.8486    3.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635    1.5116    4.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314    2.7150    0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5621    0.8084   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084    2.5924   -1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
 41 42  1  0
 17 45  1  0
  2  1  2  3
  6  5  1  0
  2  3  1  0
 30 29  1  0
 17 18  1  6
 29 33  1  0
 46 47  1  0
  4 48  1  0
 45 44  1  0
 47 19  1  0
 19 48  1  6
 18 19  1  0
  4  2  1  6
 19 20  1  0
 17 30  1  0
 20 21  1  0
 45 93  1  1
 21 22  1  0
 45 46  1  0
 22 23  1  0
 38 39  1  0
 29 27  1  0
 44 40  1  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₆O₁₁

Average Mass

666.7640 Da

Monoisotopic Mass

666.30401 Da

IUPAC Name

[(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,24S,26S)-10-hydroxy-9-(hydroxymethyl)-14,16-dimethyl-12-oxo-4-(prop-1-en-2-yl)-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.1^{4,24}.1^{5,24}.1^{11,14}.0^{1,6}.0^{7,9}.0^{11,26}]nonacosan-2-yl]methyl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]12O[C@@]1([H])[C@@]1([H])[C@@]3([H])O[C@]45O[C@@]3(C(=C([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]1(O4)[C@]1([H])[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C5([H])[H])[C@]3(OC(=O)[C@@]1(O3)[C@]2([H])O[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C37H46O11/c1-20(2)33-17-23(18-42-29(39)22-14-10-8-11-15-22)36-25-27(33)44-35(47-33,48-36)16-12-7-5-6-9-13-21(3)24-26(36)37(31(41)45-32(24,4)46-37)30(40)34(19-38)28(25)43-34/h8,10-11,14-15,21,23-28,30,38,40H,1,5-7,9,12-13,16-19H2,2-4H3/t21-,23-,24+,25+,26-,27+,28-,30+,32-,33+,34-,35+,36+,37-/m0/s1

InChI Key

ATEJNOOTFRNGFH-BIDSQZLISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Stellera chamaejasme	JEOL database	Asada, Y., et al, Org. Lett. 13, 2904 (2011)

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	3.58	ALOGPS
logP	5.07	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.48	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	142.51 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	167.2 m³·mol⁻¹	ChemAxon
Polarizability	69.54 Å³	ChemAxon
Number of Rings	9	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

101795696

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Asada, Y., et al. (2011). Asada, Y., et al, Org. Lett. 13, 2904 (2011). Org. Lett..

Showing NP-Card for stelleralide C (NP0040743)

MOL for NP0040743 (stelleralide C)

3D MOL for NP0040743 (stelleralide C)

3D SDF for NP0040743 (stelleralide C)

3D-SDF for NP0040743 (stelleralide C)

PDB for NP0040743 (stelleralide C)

3D PDB for NP0040743 (stelleralide C)

SMILES for NP0040743 (stelleralide C)

INCHI for NP0040743 (stelleralide C)

Structure for NP0040743 (stelleralide C)

3D Structure for NP0040743 (stelleralide C)