NP-MRD: Showing NP-Card for carexane N (NP0037390)

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Record Information

Version

2.0

Created at

2021-06-20 20:19:28 UTC

Updated at

2021-06-30 00:09:34 UTC

NP-MRD ID

NP0037390

Secondary Accession Numbers

None

Natural Product Identification

Common Name

carexane N

Provided By

JEOL Database JEOL Logo

Description

Carexane N belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene. carexane N is found in Carex distachya. carexane N was first documented in 2008 (Fiorentino, A., et al.). Based on a literature review very few articles have been published on Carexane N.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122193D          

 46 49  0  0  0  0            999 V2000
   -3.1160    3.7952    3.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0922    2.4646    3.6705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2973    1.5687    3.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849    0.2577    3.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6345   -0.7535    2.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206   -2.0357    3.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794   -0.4873    1.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590    0.8513    1.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363    1.8616    1.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708    1.2405    0.2005 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.1432    0.1386   -1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0504   -1.4198   -2.9128 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


  Mrv1652306202122193D          

 46 49  0  0  0  0            999 V2000
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   -3.0922    2.4646    3.6705 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037390

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=C([H])C(OC([H])([H])[H])=C1[H])[C@]([H])(O[H])[C@]1(O[H])C3=C(C([H])=C([H])C([H])=C3[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O4/c1-19(2)14-6-4-5-7-15(14)20(23)17(19)10-12-13(18(20)22)8-11(24-3)9-16(12)21/h4-9,17-18,21-23H,10H2,1-3H3/t17-,18+,20+/m1/s1

> <INCHI_KEY>
SELFKYTWAFXVET-HBFSDRIKSA-N

> <FORMULA>
C20H22O4

> <MOLECULAR_WEIGHT>
326.392

> <EXACT_MASS>
326.151809188

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.105761718212435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4bR,5S,10aR)-7-methoxy-11,11-dimethyl-4bH,5H,10H,10aH,11H-benzo[b]fluorene-4b,5,9-triol

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.8639564560000004

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.693675581730645

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.536876765206078

> <JCHEM_PKA_STRONGEST_BASIC>
-3.626979620126777

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
91.49680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4bR,5S,10aR)-7-methoxy-11,11-dimethyl-5H,10H,10aH-benzo[b]fluorene-4b,5,9-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   -3.1160    3.7952    3.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0922    2.4646    3.6705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2973    1.5687    3.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849    0.2577    3.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6345   -0.7535    2.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206   -2.0357    3.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794   -0.4873    1.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590    0.8513    1.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363    1.8616    1.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708    1.2405    0.2005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5721    1.4525   -0.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397    0.1406   -0.0136 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3044    0.1656    1.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    0.1386   -1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    1.2158   -1.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    0.9718   -3.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203   -0.3350   -3.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0504   -1.4198   -2.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -1.1771   -1.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148   -2.1847   -0.8598 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6278   -2.8673    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500   -3.2571   -1.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216   -1.2204   -0.1492 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0214   -1.6286    1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1352    4.2711    3.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645    3.8212    2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8269    4.3673    3.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0502    0.0429    4.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817   -2.0627    4.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3491    2.8718    1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655    2.1890    0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    1.4860   -1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.1511    1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6363    2.2254   -1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9310    1.7994   -3.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055   -0.5063   -4.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1955   -2.4282   -3.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029   -2.1524    0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3546   -3.4517   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305   -3.5568    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2548   -3.8869   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331   -3.9135   -2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688   -2.8112   -2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251   -1.0834   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306   -2.4960    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.9186    1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 23  1  0
  7  5  2  0
 10 12  1  0
 19 14  2  0
  5  4  1  0
 14 15  1  0
 23 24  1  0
 15 16  2  0
  4  3  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
  3  9  1  0
 20 21  1  1
  9  8  2  0
 10 11  1  0
 23 12  1  0
 12 13  1  1
  7 24  1  0
 23 44  1  6
  8  7  1  0
 20 22  1  0
  8 10  1  0
  5  6  1  0
 12 14  1  0
  3  2  1  0
 19 20  1  0
  2  1  1  0
 10 31  1  1
 24 45  1  0
 24 46  1  0
  4 28  1  0
  9 30  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
 11 32  1  0
 13 33  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
  6 29  1  0
  1 25  1  0
  1 26  1  0
  1 27  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      -3.116   3.795   3.168  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.092   2.465   3.671  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.297   1.569   3.009  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.385   0.258   3.477  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.635  -0.754   2.880  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.721  -2.036   3.347  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.779  -0.487   1.804  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.659   0.851   1.349  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.436   1.862   1.951  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.271   1.240   0.201  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.572   1.452  -0.934  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.340   0.141  -0.014  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.304   0.166   1.046  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.143   0.139  -1.285  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.727   1.216  -1.938  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.462   0.972  -3.099  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.620  -0.335  -3.583  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.050  -1.420  -2.913  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.312  -1.177  -1.764  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.615  -2.185  -0.860  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.628  -2.867   0.069  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.850  -3.257  -1.649  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.622  -1.220  -0.149  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.021  -1.629   1.190  0.00  0.00           C+0
HETATM   25  H   UNK     0      -2.135   4.271   3.269  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.465   3.821   2.131  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.827   4.367   3.772  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.050   0.043   4.308  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.382  -2.063   4.059  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.349   2.872   1.561  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.766   2.189   0.444  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.003   1.486  -1.722  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.829   0.151   1.895  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.636   2.225  -1.550  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.931   1.799  -3.625  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.205  -0.506  -4.484  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.196  -2.428  -3.287  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.203  -2.152   0.664  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.355  -3.452  -0.509  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.131  -3.557   0.759  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.255  -3.887  -0.979  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.533  -3.914  -2.200  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.169  -2.811  -2.383  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.225  -1.083  -0.845  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.631  -2.496   1.033  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.800  -1.919   1.904  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    3    1                                                       
CONECT    3    4    9    2                                                  
CONECT    4    5    3   28                                                  
CONECT    5    7    4    6                                                  
CONECT    6    5   29                                                       
CONECT    7    5   24    8                                                  
CONECT    8    9    7   10                                                  
CONECT    9    3    8   30                                                  
CONECT   10   12   11    8   31                                             
CONECT   11   10   32                                                       
CONECT   12   10   23   13   14                                             
CONECT   13   12   33                                                       
CONECT   14   19   15   12                                                  
CONECT   15   14   16   34                                                  
CONECT   16   15   17   35                                                  
CONECT   17   16   18   36                                                  
CONECT   18   17   19   37                                                  
CONECT   19   14   18   20                                                  
CONECT   20   23   21   22   19                                             
CONECT   21   20   38   39   40                                             
CONECT   22   20   41   42   43                                             
CONECT   23   20   24   12   44                                             
CONECT   24   23    7   45   46                                             
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    4                                                            
CONECT   29    6                                                            
CONECT   30    9                                                            
CONECT   31   10                                                            
CONECT   32   11                                                            
CONECT   33   13                                                            
CONECT   34   15                                                            
CONECT   35   16                                                            
CONECT   36   17                                                            
CONECT   37   18                                                            
CONECT   38   21                                                            
CONECT   39   21                                                            
CONECT   40   21                                                            
CONECT   41   22                                                            
CONECT   42   22                                                            
CONECT   43   22                                                            
CONECT   44   23                                                            
CONECT   45   24                                                            
CONECT   46   24                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

RDKit          3D

46 49  0  0  0  0  0  0  0  0999 V2000
   -3.1160    3.7952    3.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0922    2.4646    3.6705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2973    1.5687    3.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849    0.2577    3.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6345   -0.7535    2.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206   -2.0357    3.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794   -0.4873    1.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590    0.8513    1.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363    1.8616    1.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708    1.2405    0.2005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5721    1.4525   -0.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397    0.1406   -0.0136 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3044    0.1656    1.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    0.1386   -1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    1.2158   -1.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    0.9718   -3.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203   -0.3350   -3.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0504   -1.4198   -2.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -1.1771   -1.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148   -2.1847   -0.8598 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6278   -2.8673    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500   -3.2571   -1.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216   -1.2204   -0.1492 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0214   -1.6286    1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1352    4.2711    3.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645    3.8212    2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8269    4.3673    3.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0502    0.0429    4.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817   -2.0627    4.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3491    2.8718    1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655    2.1890    0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    1.4860   -1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.1511    1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6363    2.2254   -1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9310    1.7994   -3.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055   -0.5063   -4.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1955   -2.4282   -3.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029   -2.1524    0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3546   -3.4517   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305   -3.5568    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2548   -3.8869   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331   -3.9135   -2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688   -2.8112   -2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251   -1.0834   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306   -2.4960    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.9186    1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 23  1  0
  7  5  2  0
 10 12  1  0
 19 14  2  0
  5  4  1  0
 14 15  1  0
 23 24  1  0
 15 16  2  0
  4  3  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
  3  9  1  0
 20 21  1  1
  9  8  2  0
 10 11  1  0
 23 12  1  0
 12 13  1  1
  7 24  1  0
 23 44  1  6
  8  7  1  0
 20 22  1  0
  8 10  1  0
  5  6  1  0
 12 14  1  0
  3  2  1  0
 19 20  1  0
  2  1  1  0
 10 31  1  1
 24 45  1  0
 24 46  1  0
  4 28  1  0
  9 30  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
 11 32  1  0
 13 33  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
  6 29  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂O₄

Average Mass

326.3920 Da

Monoisotopic Mass

326.15181 Da

IUPAC Name

(4bR,5S,10aR)-7-methoxy-11,11-dimethyl-4bH,5H,10H,10aH,11H-benzo[b]fluorene-4b,5,9-triol

Traditional Name

(4bR,5S,10aR)-7-methoxy-11,11-dimethyl-5H,10H,10aH-benzo[b]fluorene-4b,5,9-triol

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C(=C([H])C(OC([H])([H])[H])=C1[H])[C@]([H])(O[H])[C@]1(O[H])C3=C(C([H])=C([H])C([H])=C3[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C2([H])[H]

InChI Identifier

InChI=1S/C20H22O4/c1-19(2)14-6-4-5-7-15(14)20(23)17(19)10-12-13(18(20)22)8-11(24-3)9-16(12)21/h4-9,17-18,21-23H,10H2,1-3H3/t17-,18+,20+/m1/s1

InChI Key

SELFKYTWAFXVET-HBFSDRIKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Carex distachya	JEOL database	Fiorentino, A., et al, Tetrahedron 64, 7782 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Fluorenes

Sub Class

Not Available

Direct Parent

Fluorenes

Alternative Parents

Substituents

Fluorene
Tetralin
Indane
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Tertiary alcohol
1,2-diol
Secondary alcohol
Polyol
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	2.78	ALOGPS
logP	2.86	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	9.54	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.92 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	91.5 m³·mol⁻¹	ChemAxon
Polarizability	36.11 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	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

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

102410412

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Fiorentino, A., et al. (2008). Fiorentino, A., et al, Tetrahedron 64, 7782 (2008). Tetrahedron.

Showing NP-Card for carexane N (NP0037390)

MOL for NP0037390 (carexane N)

3D MOL for NP0037390 (carexane N)

3D SDF for NP0037390 (carexane N)

3D-SDF for NP0037390 (carexane N)

PDB for NP0037390 (carexane N)

3D PDB for NP0037390 (carexane N)

SMILES for NP0037390 (carexane N)

INCHI for NP0037390 (carexane N)

Structure for NP0037390 (carexane N)

3D Structure for NP0037390 (carexane N)