NP-MRD: Showing NP-Card for seco-pseudopteroxazole (NP0038931)

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Record Information

Version

2.0

Created at

2021-06-20 21:29:34 UTC

Updated at

2021-06-30 00:11:59 UTC

NP-MRD ID

NP0038931

Secondary Accession Numbers

None

Natural Product Identification

Common Name

seco-pseudopteroxazole

Provided By

JEOL Database JEOL Logo

Description

Seco-pseudopteroxazole belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. seco-pseudopteroxazole is found in Pseudopterogorgia elisabethae. seco-pseudopteroxazole was first documented in 2016 (PMID: 26799824). Based on a literature review very few articles have been published on Seco-pseudopteroxazole (PMID: 32086872).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123293D          

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     RDKit          3D

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    2.9591    1.2976   -0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6882    1.2539   -0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087    2.4742   -0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4929    1.1491   -1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0574   -1.8330    3.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 23 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 23 14  2  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  1  0  0  0  0
  2  3  1  0  0  0  0
 17 18  1  0  0  0  0
 15 16  2  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 39  1  1  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 12 44  1  1  0  0  0
  7 35  1  6  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
 16 48  1  0  0  0  0
 21 52  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 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038931

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]1([H])C2=C([H])C(=C3N=C([H])OC3=C2[C@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H29NO/c1-13(2)7-6-8-14(3)17-10-9-15(4)19-18(17)11-16(5)20-21(19)23-12-22-20/h7,11-12,14-15,17H,6,8-10H2,1-5H3/t14-,15+,17+/m0/s1

> <INCHI_KEY>
HXPRVILAXUEVFC-ZMSDIMECSA-N

> <FORMULA>
C21H29NO

> <MOLECULAR_WEIGHT>
311.469

> <EXACT_MASS>
311.224914558

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.43400354290661

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,9R)-4,9-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-6H,7H,8H,9H-naphtho[2,1-d][1,3]oxazole

> <ALOGPS_LOGP>
6.32

> <JCHEM_LOGP>
6.250881230999999

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.1526189825989344

> <JCHEM_POLAR_SURFACE_AREA>
26.03

> <JCHEM_REFRACTIVITY>
97.29589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R,9R)-4,9-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-6H,7H,8H,9H-naphtho[2,1-d][1,3]oxazole

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
   -5.3278    2.0487   -1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9795    1.7529   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0187    1.4309    0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8673    1.7771   -1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479    1.5392   -1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    0.1496   -1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -0.1059   -1.2216 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9341   -1.4541   -1.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183   -0.0020    0.2953 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0420   -0.9317    1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025   -1.1119    2.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9987   -1.7378    2.5289 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9664   -3.2143    2.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076   -0.9558    1.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252   -0.1406    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370    0.6254   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7368    0.5789   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6342    1.4118   -0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067   -0.2611    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4872   -0.5234    1.4333 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3066   -1.3680    2.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0122   -1.6904    2.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991   -0.9757    1.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2632    2.2847   -2.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9908    1.1842   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7873    2.9063   -0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7355    0.6244    0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0575    1.0987    1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3331    2.3113    1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705    2.0078   -2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165    2.3075   -1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427    1.6755   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315    0.0403   -2.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840   -0.6223   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814    0.6664   -1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570   -2.2856   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966   -1.6692   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553   -1.4412   -2.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6927    1.0222    0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740   -1.9155    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688   -0.5145    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -1.7356    3.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474   -0.1340    3.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013   -1.6844    3.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713   -3.7766    2.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656   -3.3498    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562   -3.6716    2.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    1.2976   -0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6882    1.2539   -0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087    2.4742   -0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4929    1.1491   -1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0574   -1.8330    3.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
 23 19  1  0
 16 17  1  0
 17 19  2  0
 23 14  2  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  1  0
  2  3  1  0
 17 18  1  0
 15 16  2  0
 12 13  1  0
  9  7  1  0
  7  8  1  0
  7  6  1  0
  9 39  1  1
 11 42  1  0
 11 43  1  0
 10 40  1  0
 10 41  1  0
 12 44  1  1
  7 35  1  6
  6 33  1  0
  6 34  1  0
  5 31  1  0
  5 32  1  0
 16 48  1  0
 21 52  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 49  1  0
 18 50  1  0
 18 51  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
  8 36  1  0
  8 37  1  0
  8 38  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      -5.328   2.049  -1.367  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.979   1.753  -0.762  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.019   1.431   0.706  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.867   1.777  -1.523  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.448   1.539  -1.085  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.967   0.150  -1.513  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.532  -0.106  -1.222  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.934  -1.454  -1.844  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.918  -0.002   0.295  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.042  -0.932   1.165  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.603  -1.112   2.568  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.999  -1.738   2.529  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.966  -3.214   2.122  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.908  -0.956   1.617  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.425  -0.141   0.565  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.337   0.625  -0.201  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.737   0.579  -0.015  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.634   1.412  -0.880  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.207  -0.261   1.004  0.00  0.00           C+0
HETATM   20  N   UNK     0       6.487  -0.523   1.433  0.00  0.00           N+0
HETATM   21  C   UNK     0       6.307  -1.368   2.423  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.012  -1.690   2.692  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.299  -0.976   1.767  0.00  0.00           C+0
HETATM   24  H   UNK     0      -5.263   2.285  -2.434  0.00  0.00           H+0
HETATM   25  H   UNK     0      -5.991   1.184  -1.257  0.00  0.00           H+0
HETATM   26  H   UNK     0      -5.787   2.906  -0.864  0.00  0.00           H+0
HETATM   27  H   UNK     0      -4.736   0.624   0.895  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.058   1.099   1.104  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.333   2.311   1.276  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.970   2.008  -2.583  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.817   2.308  -1.548  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.343   1.676  -0.006  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.131   0.040  -2.594  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.584  -0.622  -1.037  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.081   0.666  -1.774  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.357  -2.286  -1.429  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.997  -1.669  -1.697  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.755  -1.441  -2.925  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.693   1.022   0.625  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.074  -1.916   0.700  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.969  -0.515   1.244  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.076  -1.736   3.163  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.647  -0.134   3.066  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.401  -1.684   3.549  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.271  -3.777   2.754  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.666  -3.350   1.077  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.956  -3.672   2.232  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.959   1.298  -0.971  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.688   1.254  -0.631  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.409   2.474  -0.743  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.493   1.149  -1.933  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.057  -1.833   3.046  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    4   31   32                                             
CONECT    6    5    7   33   34                                             
CONECT    7    9    8    6   35                                             
CONECT    8    7   36   37   38                                             
CONECT    9   15   10    7   39                                             
CONECT   10    9   11   40   41                                             
CONECT   11   12   10   42   43                                             
CONECT   12   11   14   13   44                                             
CONECT   13   12   45   46   47                                             
CONECT   14   23   12   15                                                  
CONECT   15    9   14   16                                                  
CONECT   16   17   15   48                                                  
CONECT   17   16   19   18                                                  
CONECT   18   17   49   50   51                                             
CONECT   19   23   17   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   52                                                  
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    5                                                            
CONECT   33    6                                                            
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36    8                                                            
CONECT   37    8                                                            
CONECT   38    8                                                            
CONECT   39    9                                                            
CONECT   40   10                                                            
CONECT   41   10                                                            
CONECT   42   11                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   16                                                            
CONECT   49   18                                                            
CONECT   50   18                                                            
CONECT   51   18                                                            
CONECT   52   21                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

RDKit          3D

52 54  0  0  0  0  0  0  0  0999 V2000
   -5.3278    2.0487   -1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9795    1.7529   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0187    1.4309    0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8673    1.7771   -1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479    1.5392   -1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    0.1496   -1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -0.1059   -1.2216 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9341   -1.4541   -1.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183   -0.0020    0.2953 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0420   -0.9317    1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025   -1.1119    2.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9987   -1.7378    2.5289 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9664   -3.2143    2.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076   -0.9558    1.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252   -0.1406    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370    0.6254   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7368    0.5789   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6342    1.4118   -0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067   -0.2611    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4872   -0.5234    1.4333 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3066   -1.3680    2.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0122   -1.6904    2.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991   -0.9757    1.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2632    2.2847   -2.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9908    1.1842   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7873    2.9063   -0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7355    0.6244    0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0575    1.0987    1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3331    2.3113    1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705    2.0078   -2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165    2.3075   -1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427    1.6755   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315    0.0403   -2.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840   -0.6223   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814    0.6664   -1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570   -2.2856   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966   -1.6692   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553   -1.4412   -2.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6927    1.0222    0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0740   -1.9155    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688   -0.5145    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -1.7356    3.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474   -0.1340    3.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013   -1.6844    3.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713   -3.7766    2.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656   -3.3498    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562   -3.6716    2.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    1.2976   -0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6882    1.2539   -0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087    2.4742   -0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4929    1.1491   -1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0574   -1.8330    3.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
 23 19  1  0
 16 17  1  0
 17 19  2  0
 23 14  2  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  1  0
  2  3  1  0
 17 18  1  0
 15 16  2  0
 12 13  1  0
  9  7  1  0
  7  8  1  0
  7  6  1  0
  9 39  1  1
 11 42  1  0
 11 43  1  0
 10 40  1  0
 10 41  1  0
 12 44  1  1
  7 35  1  6
  6 33  1  0
  6 34  1  0
  5 31  1  0
  5 32  1  0
 16 48  1  0
 21 52  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 49  1  0
 18 50  1  0
 18 51  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₁H₂₉NO

Average Mass

311.4690 Da

Monoisotopic Mass

311.22491 Da

IUPAC Name

(6R,9R)-4,9-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-6H,7H,8H,9H-naphtho[2,1-d][1,3]oxazole

Traditional Name

(6R,9R)-4,9-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-6H,7H,8H,9H-naphtho[2,1-d][1,3]oxazole

CAS Registry Number

Not Available

SMILES

[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]1([H])C2=C([H])C(=C3N=C([H])OC3=C2[C@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C21H29NO/c1-13(2)7-6-8-14(3)17-10-9-15(4)19-18(17)11-16(5)20-21(19)23-12-22-20/h7,11-12,14-15,17H,6,8-10H2,1-5H3/t14-,15+,17+/m0/s1

InChI Key

HXPRVILAXUEVFC-ZMSDIMECSA-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 sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

sesquiterpenoid (CHEBI:66787 )

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	6.32	ALOGPS
logP	6.25	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	1.15	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	4	ChemAxon
Refractivity	97.3 m³·mol⁻¹	ChemAxon
Polarizability	38.43 Å³	ChemAxon
Number of Rings	3	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

8790343

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10614977

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hou SH, Prichina AY, Zhang M, Dong G: Asymmetric Total Syntheses of Di- and Sesquiterpenoids by Catalytic C-C Activation of Cyclopentanones. Angew Chem Int Ed Engl. 2020 May 11;59(20):7848-7856. doi: 10.1002/anie.201915821. Epub 2020 Mar 12. [PubMed:32086872 ]
Yang M, Yang X, Sun H, Li A: Total Synthesis of Ileabethoxazole, Pseudopteroxazole, and seco-Pseudopteroxazole. Angew Chem Int Ed Engl. 2016 Feb 18;55(8):2851-5. doi: 10.1002/anie.201510568. Epub 2016 Jan 22. [PubMed:26799824 ]
Rodriguez, A. D., et al. (1999). Rodriguez, A. D., et al, Org. Lett. 1, 527 (1999). Org. Lett..

Showing NP-Card for seco-pseudopteroxazole (NP0038931)

MOL for NP0038931 (seco-pseudopteroxazole)

3D MOL for NP0038931 (seco-pseudopteroxazole)

3D SDF for NP0038931 (seco-pseudopteroxazole)

3D-SDF for NP0038931 (seco-pseudopteroxazole)

PDB for NP0038931 (seco-pseudopteroxazole)

3D PDB for NP0038931 (seco-pseudopteroxazole)

SMILES for NP0038931 (seco-pseudopteroxazole)

INCHI for NP0038931 (seco-pseudopteroxazole)

Structure for NP0038931 (seco-pseudopteroxazole)

3D Structure for NP0038931 (seco-pseudopteroxazole)