NP-MRD: Showing NP-Card for callophycol A (NP0025212)

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Record Information

Version

2.0

Created at

2021-06-19 17:23:48 UTC

Updated at

2021-06-29 23:50:00 UTC

NP-MRD ID

NP0025212

Secondary Accession Numbers

None

Natural Product Identification

Common Name

callophycol A

Provided By

JEOL Database JEOL Logo

Description

callophycol A is found in Callophycus serratus. callophycol A was first documented in 2007 (Lane, A. L., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119233D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192119233D          

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  9  8  1  0  0  0  0
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 29 31  2  0  0  0  0
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 24 25  2  0  0  0  0
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  6  7  1  6  0  0  0
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M  END
> <DATABASE_ID>
NP0025212

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(Br)C([H])=C(Br)C([H])=C1C([H])([H])[C@]1([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]2([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]([H])(Br)C(Cl)(C([H])([H])[H])C([H])([H])[H])[C@]([H])(Br)C([H])([H])C([H])([H])[C@@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H35Br4ClO/c1-15-6-7-20-25(4,18(15)13-16-12-17(27)14-19(28)23(16)32)10-9-22(30)26(20,5)11-8-21(29)24(2,3)31/h12,14,18,20-22,32H,1,6-11,13H2,2-5H3/t18-,20+,21-,22-,25+,26-/m1/s1

> <INCHI_KEY>
RWUQIKIJRXVZFL-SQCBNSKFSA-N

> <FORMULA>
C26H35Br4ClO

> <MOLECULAR_WEIGHT>
718.63

> <EXACT_MASS>
713.910995

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
60.998849893233384

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(1R,4aS,5R,6R,8aS)-6-bromo-5-[(3R)-3-bromo-4-chloro-4-methylpentyl]-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methyl}-4,6-dibromophenol

> <ALOGPS_LOGP>
8.47

> <JCHEM_LOGP>
10.315910385333332

> <ALOGPS_LOGS>
-7.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.976812374372993

> <JCHEM_PKA_STRONGEST_BASIC>
-6.982516123073366

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
151.1847

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.58e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(1R,4aS,5R,6R,8aS)-6-bromo-5-[(3R)-3-bromo-4-chloro-4-methylpentyl]-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]methyl}-4,6-dibromophenol

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 67 69  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       2.665   2.323   3.255  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.454   1.219   2.518  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.582   0.611   1.726  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.235   0.554   0.239  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.882  -0.155  -0.015  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.701   0.531   0.806  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.442   2.004   0.401  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.594  -0.279   0.560  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.905  -0.554  -0.909  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.251  -1.272  -1.596  0.00  0.00           C+0
HETATM   11 Br   UNK     0      -0.321  -1.727  -3.419  0.00  0.00          Br+0
HETATM   12  C   UNK     0       1.602  -0.497  -1.543  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.565   0.777  -2.428  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.774  -1.372  -2.143  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.095  -2.702  -1.433  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.217  -3.498  -2.138  0.00  0.00           C+0
HETATM   17 Br   UNK     0       5.931  -2.575  -1.741  0.00  0.00          Br+0
HETATM   18  C   UNK     0       4.286  -5.008  -1.754  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.491  -5.256  -0.253  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.008  -5.739  -2.205  0.00  0.00           C+0
HETATM   21 Cl   UNK     0       5.647  -5.814  -2.645  0.00  0.00          Cl+0
HETATM   22  C   UNK     0       1.116   0.481   2.349  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.042   0.922   3.395  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.072  -0.064   3.695  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.760  -1.350   4.170  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.772  -2.265   4.466  0.00  0.00           C+0
HETATM   27 Br   UNK     0      -1.317  -3.993   5.083  0.00  0.00          Br+0
HETATM   28  C   UNK     0      -3.112  -1.919   4.314  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.434  -0.640   3.868  0.00  0.00           C+0
HETATM   30 Br   UNK     0      -5.262  -0.173   3.673  0.00  0.00          Br+0
HETATM   31  C   UNK     0      -2.424   0.283   3.567  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.735   1.544   3.131  0.00  0.00           O+0
HETATM   33  H   UNK     0       1.879   2.818   3.816  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.646   2.787   3.308  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.777  -0.402   2.101  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.515   1.173   1.853  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.053   0.027  -0.259  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.227   1.570  -0.171  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.984  -1.141   0.463  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.286   2.476   1.069  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.346   2.617   0.426  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.013   2.102  -0.595  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.456   0.249   0.977  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.525  -1.245   1.075  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.809  -1.176  -0.954  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.166   0.375  -1.427  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.361  -2.250  -1.115  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.659   0.526  -3.491  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.636   1.338  -2.340  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.394   1.454  -2.205  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.679  -0.756  -2.193  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.550  -1.604  -3.192  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.374  -2.519  -0.390  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.185  -3.303  -1.419  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.113  -3.405  -3.225  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.432  -4.836   0.114  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.678  -4.821   0.338  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.510  -6.330  -0.030  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.099  -6.824  -2.071  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.796  -5.553  -3.264  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.132  -5.428  -1.628  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.343  -0.570   2.578  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.362   1.903   3.128  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.530   1.073   4.368  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.280  -1.636   4.317  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.894  -2.636   4.547  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.707   1.620   3.112  0.00  0.00           H+0
CONECT    1    2   33   34                                                  
CONECT    2    1    3   22                                                  
CONECT    3    2    4   35   36                                             
CONECT    4    3    5   37   38                                             
CONECT    5   12    6   39    4                                             
CONECT    6   22    8    5    7                                             
CONECT    7    6   40   41   42                                             
CONECT    8    6    9   43   44                                             
CONECT    9   10    8   45   46                                             
CONECT   10   12    9   11   47                                             
CONECT   11   10                                                            
CONECT   12   14    5   10   13                                             
CONECT   13   12   48   49   50                                             
CONECT   14   12   15   51   52                                             
CONECT   15   14   16   53   54                                             
CONECT   16   15   18   17   55                                             
CONECT   17   16                                                            
CONECT   18   16   19   20   21                                             
CONECT   19   18   56   57   58                                             
CONECT   20   18   59   60   61                                             
CONECT   21   18                                                            
CONECT   22    6   23    2   62                                             
CONECT   23   22   24   63   64                                             
CONECT   24   25   31   23                                                  
CONECT   25   24   26   65                                                  
CONECT   26   25   28   27                                                  
CONECT   27   26                                                            
CONECT   28   26   29   66                                                  
CONECT   29   31   28   30                                                  
CONECT   30   29                                                            
CONECT   31   29   24   32                                                  
CONECT   32   31   67                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    7                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   25                                                            
CONECT   66   28                                                            
CONECT   67   32                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  138    0
END

RDKit          3D

67 69  0  0  0  0  0  0  0  0999 V2000
    2.6647    2.3229    3.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4540    1.2189    2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5824    0.6105    1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2352    0.5543    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8817   -0.1546   -0.0153 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7014    0.5307    0.8060 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4416    2.0038    0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943   -0.2791    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9048   -0.5539   -0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511   -1.2723   -1.5956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3214   -1.7271   -3.4190 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6022   -0.4971   -1.5426 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5650    0.7766   -2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740   -1.3716   -2.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0955   -2.7021   -1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174   -3.4984   -2.1375 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9314   -2.5754   -1.7412 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2864   -5.0078   -1.7540 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4909   -5.2563   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081   -5.7394   -2.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6467   -5.8145   -2.6450 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    0.4813    2.3493 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0417    0.9218    3.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.0640    3.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598   -1.3500    4.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723   -2.2651    4.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165   -3.9934    5.0829 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117   -1.9192    4.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4344   -0.6399    3.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2619   -0.1734    3.6729 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243    0.2833    3.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7352    1.5439    3.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793    2.8176    3.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460    2.7872    3.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772   -0.4022    2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5154    1.1726    1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0534    0.0269   -0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    1.5698   -0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838   -1.1405    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860    2.4760    1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460    2.6169    0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126    2.1019   -0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564    0.2491    0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248   -1.2454    1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086   -1.1764   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660    0.3748   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606   -2.2501   -1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6588    0.5263   -3.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358    1.3376   -2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938    1.4541   -2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789   -0.7560   -2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502   -1.6039   -3.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745   -2.5195   -0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1849   -3.3028   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128   -3.4050   -3.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4323   -4.8358    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6776   -4.8212    0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5097   -6.3298   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994   -6.8242   -2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955   -5.5531   -3.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1320   -5.4283   -1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3432   -0.5699    2.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623    1.9027    3.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298    1.0735    4.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798   -1.6357    4.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939   -2.6362    4.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7067    1.6200    3.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  1  6
  6 22  1  0
 14 15  1  0
  6  8  1  0
 15 16  1  0
  5 12  1  0
 16 18  1  0
 12 10  1  0
 18 19  1  0
 10  9  1  0
 18 20  1  0
  9  8  1  0
  2  1  2  3
  6  5  1  0
 29 31  2  0
 22 23  1  0
 24 25  2  0
 25 26  1  0
  6  7  1  6
 26 28  2  0
 28 29  1  0
  2  3  1  0
 10 11  1  0
 31 24  1  0
  2 22  1  0
 26 27  1  0
 24 23  1  0
 12 13  1  0
 31 32  1  0
  3  4  1  0
 29 30  1  0
  5 39  1  1
 18 21  1  6
  4  5  1  0
 16 17  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
 22 62  1  1
 10 47  1  1
  9 45  1  0
  9 46  1  0
  8 43  1  0
  8 44  1  0
 23 63  1  0
 23 64  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  6
 19 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
  1 33  1  0
  1 34  1  0
 25 65  1  0
 28 66  1  0
 32 67  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₅Br₄ClO

Average Mass

718.6300 Da

Monoisotopic Mass

713.91100 Da

IUPAC Name

2-{[(1R,4aS,5R,6R,8aS)-6-bromo-5-[(3R)-3-bromo-4-chloro-4-methylpentyl]-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methyl}-4,6-dibromophenol

Traditional Name

2-{[(1R,4aS,5R,6R,8aS)-6-bromo-5-[(3R)-3-bromo-4-chloro-4-methylpentyl]-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]methyl}-4,6-dibromophenol

CAS Registry Number

Not Available

SMILES

[H]OC1=C(Br)C([H])=C(Br)C([H])=C1C([H])([H])[C@]1([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]2([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]([H])(Br)C(Cl)(C([H])([H])[H])C([H])([H])[H])[C@]([H])(Br)C([H])([H])C([H])([H])[C@@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C26H35Br4ClO/c1-15-6-7-20-25(4,18(15)13-16-12-17(27)14-19(28)23(16)32)10-9-22(30)26(20,5)11-8-21(29)24(2,3)31/h12,14,18,20-22,32H,1,6-11,13H2,2-5H3/t18-,20+,21-,22-,25+,26-/m1/s1

InChI Key

RWUQIKIJRXVZFL-SQCBNSKFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Callophycus serratus	JEOL database	Lane, A. L., et al, J. Org. Chem. 72, 7343 (2007)

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	8.47	ALOGPS
logP	10.32	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	7.98	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	151.18 m³·mol⁻¹	ChemAxon
Polarizability	61 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Lane, A. L., et al. (2007). Lane, A. L., et al, J. Org. Chem. 72, 7343 (2007). J. Org. Chem..

Showing NP-Card for callophycol A (NP0025212)

MOL for NP0025212 (callophycol A)

3D MOL for NP0025212 (callophycol A)

3D SDF for NP0025212 (callophycol A)

3D-SDF for NP0025212 (callophycol A)

PDB for NP0025212 (callophycol A)

3D PDB for NP0025212 (callophycol A)

SMILES for NP0025212 (callophycol A)

INCHI for NP0025212 (callophycol A)

Structure for NP0025212 (callophycol A)

3D Structure for NP0025212 (callophycol A)