NP-MRD: Showing NP-Card for pseudopteroxazole (NP0038930)

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Record Information

Version

2.0

Created at

2021-06-20 21:29:32 UTC

Updated at

2021-06-30 00:11:59 UTC

NP-MRD ID

NP0038930

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pseudopteroxazole

Provided By

JEOL Database JEOL Logo

Description

242150-01-2 Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. pseudopteroxazole is found in Pseudopterogorgia elisabethae. pseudopteroxazole was first documented in 1999 (Rodriguez, A. D., et al.). Based on a literature review very few articles have been published on 242150-01-2.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123293D          

 50 53  0  0  0  0            999 V2000
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    2.8945   -3.8388   -0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202123293D          

 50 53  0  0  0  0            999 V2000
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    2.3579    4.4787   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  5 16  1  0  0  0  0
 23 19  2  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 23 14  1  0  0  0  0
 15  9  1  0  0  0  0
 11 12  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 10  9  1  0  0  0  0
  5  4  1  0  0  0  0
 14 12  1  0  0  0  0
  4  2  2  3  0  0  0
 11 10  1  0  0  0  0
  2  1  1  0  0  0  0
 14 15  2  0  0  0  0
  2  3  1  0  0  0  0
 17 18  1  0  0  0  0
 15 16  1  0  0  0  0
 12 13  1  0  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  6  1  0  0  0  0
  9 38  1  6  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 12 43  1  6  0  0  0
  7 34  1  1  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  5 31  1  6  0  0  0
 21 50  1  0  0  0  0
  4 30  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038930

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=C(C([H])([H])[H])C([H])([H])[H])[C@]1([H])C2=C(C3=C(OC([H])=N3)C3=C2[C@]([H])(C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO/c1-11(2)8-15-9-13(4)16-7-6-12(3)17-19(16)18(15)14(5)20-21(17)23-10-22-20/h8,10,12-13,15-16H,6-7,9H2,1-5H3/t12-,13+,15+,16-/m1/s1

> <INCHI_KEY>
HTRVXIUUWGLCAT-BFJAYTPKSA-N

> <FORMULA>
C21H27NO

> <MOLECULAR_WEIGHT>
309.453

> <EXACT_MASS>
309.209264493

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.382802329794345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S,5R,8R)-4,8,15-trimethyl-2-(2-methylprop-1-en-1-yl)-11-oxa-13-azatetracyclo[7.6.1.0^{5,16}.0^{10,14}]hexadeca-1(15),9(16),10(14),12-tetraene

> <ALOGPS_LOGP>
6.25

> <JCHEM_LOGP>
5.698458484

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.1221835375740097

> <JCHEM_POLAR_SURFACE_AREA>
26.03

> <JCHEM_REFRACTIVITY>
95.88149999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,5R,8R)-4,8,15-trimethyl-2-(2-methylprop-1-en-1-yl)-11-oxa-13-azatetracyclo[7.6.1.0^{5,16}.0^{10,14}]hexadeca-1(15),9(16),10(14),12-tetraene

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
    3.0512   -4.6205   -1.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8945   -3.8388   -0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833   -4.2040    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649   -2.8861   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9190   -2.3656   -1.4327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4072   -3.0973   -1.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346   -2.5730    0.0492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3598   -3.4522    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958   -1.0939   -0.2016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2687   -0.4769    0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303    0.9688    0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812    1.8313    0.4703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7866    2.2278    1.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297    1.1571   -0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880   -0.2445   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014   -0.8380   -1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382   -0.0270   -1.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9881   -0.6094   -2.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542    1.3610   -1.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5884    2.3772   -2.1082 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263    3.4537   -1.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871    3.2419   -0.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110    1.8853   -0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0027   -4.3700   -2.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0455   -5.6946   -1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2522   -4.4385   -2.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -3.6103    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753   -5.2590    0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060   -4.0381    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505   -2.4011    0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083   -2.6013   -2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526   -2.9657   -2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2305   -4.1777   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737   -2.6472    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754   -4.5089    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117   -3.3439   -0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262   -3.2017    1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1708   -1.0658   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.5369    1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011   -1.0236    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272    0.9914   -0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2692    1.3795    1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6956    2.7543   -0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433    2.7070    2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909    1.3620    2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370    2.9402    1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6276   -1.2371   -3.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400   -1.1928   -2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024    0.1773   -3.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579    4.4787   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  5 16  1  0
 23 19  2  0
 16 17  2  0
 17 19  1  0
 23 14  1  0
 15  9  1  0
 11 12  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 10  9  1  0
  5  4  1  0
 14 12  1  0
  4  2  2  3
 11 10  1  0
  2  1  1  0
 14 15  2  0
  2  3  1  0
 17 18  1  0
 15 16  1  0
 12 13  1  0
  9  7  1  0
  7  8  1  0
  7  6  1  0
  9 38  1  6
 11 41  1  0
 11 42  1  0
 10 39  1  0
 10 40  1  0
 12 43  1  6
  7 34  1  1
  6 32  1  0
  6 33  1  0
  5 31  1  6
 21 50  1  0
  4 30  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
  8 35  1  0
  8 36  1  0
  8 37  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.051  -4.620  -1.950  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.894  -3.839  -0.675  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.883  -4.204   0.401  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.965  -2.886  -0.458  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.919  -2.366  -1.433  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.407  -3.097  -1.194  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.135  -2.573   0.049  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.360  -3.452   0.321  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.496  -1.094  -0.202  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.269  -0.477   0.974  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.630   0.969   0.656  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.381   1.831   0.470  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.787   2.228   1.829  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.330   1.157  -0.380  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.288  -0.245  -0.618  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.801  -0.838  -1.331  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.838  -0.027  -1.900  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.988  -0.609  -2.676  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.754   1.361  -1.695  0.00  0.00           C+0
HETATM   20  N   UNK     0       2.588   2.377  -2.108  0.00  0.00           N+0
HETATM   21  C   UNK     0       2.026   3.454  -1.609  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.887   3.242  -0.898  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.711   1.885  -0.958  0.00  0.00           C+0
HETATM   24  H   UNK     0       4.003  -4.370  -2.430  0.00  0.00           H+0
HETATM   25  H   UNK     0       3.046  -5.695  -1.735  0.00  0.00           H+0
HETATM   26  H   UNK     0       2.252  -4.439  -2.672  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.747  -3.610   1.311  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.775  -5.259   0.673  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.906  -4.038   0.047  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.950  -2.401   0.519  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.208  -2.601  -2.462  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.053  -2.966  -2.074  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.231  -4.178  -1.108  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.474  -2.647   0.922  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.075  -4.509   0.374  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.112  -3.344  -0.467  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.826  -3.202   1.279  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.171  -1.066  -1.072  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.682  -0.537   1.898  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.201  -1.024   1.151  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.227   0.991  -0.265  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.269   1.379   1.447  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.696   2.754  -0.035  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.543   2.707   2.460  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.391   1.362   2.371  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.037   2.940   1.711  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.628  -1.237  -3.496  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.640  -1.193  -2.020  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.602   0.177  -3.126  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.358   4.479  -1.695  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   27   28   29                                             
CONECT    4    5    2   30                                                  
CONECT    5    6   16    4   31                                             
CONECT    6    5    7   32   33                                             
CONECT    7    9    8    6   34                                             
CONECT    8    7   35   36   37                                             
CONECT    9   15   10    7   38                                             
CONECT   10    9   11   39   40                                             
CONECT   11   12   10   41   42                                             
CONECT   12   11   14   13   43                                             
CONECT   13   12   44   45   46                                             
CONECT   14   23   12   15                                                  
CONECT   15    9   14   16                                                  
CONECT   16    5   17   15                                                  
CONECT   17   16   19   18                                                  
CONECT   18   17   47   48   49                                             
CONECT   19   23   17   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   50                                                  
CONECT   22   21   23                                                       
CONECT   23   19   14   22                                                  
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    3                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    6                                                            
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36    8                                                            
CONECT   37    8                                                            
CONECT   38    9                                                            
CONECT   39   10                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   11                                                            
CONECT   43   12                                                            
CONECT   44   13                                                            
CONECT   45   13                                                            
CONECT   46   13                                                            
CONECT   47   18                                                            
CONECT   48   18                                                            
CONECT   49   18                                                            
CONECT   50   21                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

RDKit          3D

50 53  0  0  0  0  0  0  0  0999 V2000
    3.0512   -4.6205   -1.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8945   -3.8388   -0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833   -4.2040    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649   -2.8861   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9190   -2.3656   -1.4327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4072   -3.0973   -1.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346   -2.5730    0.0492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3598   -3.4522    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958   -1.0939   -0.2016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2687   -0.4769    0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303    0.9688    0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812    1.8313    0.4703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7866    2.2278    1.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297    1.1571   -0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880   -0.2445   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014   -0.8380   -1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382   -0.0270   -1.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9881   -0.6094   -2.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542    1.3610   -1.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5884    2.3772   -2.1082 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263    3.4537   -1.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871    3.2419   -0.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110    1.8853   -0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0027   -4.3700   -2.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0455   -5.6946   -1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2522   -4.4385   -2.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -3.6103    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753   -5.2590    0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060   -4.0381    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505   -2.4011    0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083   -2.6013   -2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526   -2.9657   -2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2305   -4.1777   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737   -2.6472    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754   -4.5089    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117   -3.3439   -0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262   -3.2017    1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1708   -1.0658   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.5369    1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011   -1.0236    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272    0.9914   -0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2692    1.3795    1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6956    2.7543   -0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433    2.7070    2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909    1.3620    2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370    2.9402    1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6276   -1.2371   -3.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400   -1.1928   -2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024    0.1773   -3.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579    4.4787   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  5 16  1  0
 23 19  2  0
 16 17  2  0
 17 19  1  0
 23 14  1  0
 15  9  1  0
 11 12  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 10  9  1  0
  5  4  1  0
 14 12  1  0
  4  2  2  3
 11 10  1  0
  2  1  1  0
 14 15  2  0
  2  3  1  0
 17 18  1  0
 15 16  1  0
 12 13  1  0
  9  7  1  0
  7  8  1  0
  7  6  1  0
  9 38  1  6
 11 41  1  0
 11 42  1  0
 10 39  1  0
 10 40  1  0
 12 43  1  6
  7 34  1  1
  6 32  1  0
  6 33  1  0
  5 31  1  6
 21 50  1  0
  4 30  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
  8 35  1  0
  8 36  1  0
  8 37  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₁H₂₇NO

Average Mass

309.4530 Da

Monoisotopic Mass

309.20926 Da

IUPAC Name

(2R,4S,5R,8R)-4,8,15-trimethyl-2-(2-methylprop-1-en-1-yl)-11-oxa-13-azatetracyclo[7.6.1.0^{5,16}.0^{10,14}]hexadeca-1(15),9(16),10(14),12-tetraene

Traditional Name

(2R,4S,5R,8R)-4,8,15-trimethyl-2-(2-methylprop-1-en-1-yl)-11-oxa-13-azatetracyclo[7.6.1.0^{5,16}.0^{10,14}]hexadeca-1(15),9(16),10(14),12-tetraene

CAS Registry Number

Not Available

SMILES

[H]C(=C(C([H])([H])[H])C([H])([H])[H])[C@]1([H])C2=C(C3=C(OC([H])=N3)C3=C2[C@]([H])(C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C21H27NO/c1-11(2)8-15-9-13(4)16-7-6-12(3)17-19(16)18(15)14(5)20-21(17)23-10-22-20/h8,10,12-13,15-16H,6-7,9H2,1-5H3/t12-,13+,15+,16-/m1/s1

InChI Key

HTRVXIUUWGLCAT-BFJAYTPKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Antillogorgia elisabethae	JEOL database	Rodriguez, A. D., et al, Org. Lett. 1, 527 (1999)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Tetralins

Sub Class

Not Available

Direct Parent

Tetralins

Alternative Parents

Substituents

Tetralin
Benzoxazole
Heteroaromatic compound
Oxazole
Azole
Oxacycle
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.25	ALOGPS
logP	5.7	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	1.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.03 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	95.88 m³·mol⁻¹	ChemAxon
Polarizability	37.38 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	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

419130

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

477493

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rodriguez, A. D., et al. (1999). Rodriguez, A. D., et al, Org. Lett. 1, 527 (1999). Org. Lett..

Showing NP-Card for pseudopteroxazole (NP0038930)

MOL for NP0038930 (pseudopteroxazole)

3D MOL for NP0038930 (pseudopteroxazole)

3D SDF for NP0038930 (pseudopteroxazole)

3D-SDF for NP0038930 (pseudopteroxazole)

PDB for NP0038930 (pseudopteroxazole)

3D PDB for NP0038930 (pseudopteroxazole)

SMILES for NP0038930 (pseudopteroxazole)

INCHI for NP0038930 (pseudopteroxazole)

Structure for NP0038930 (pseudopteroxazole)

3D Structure for NP0038930 (pseudopteroxazole)