NP-MRD: Showing NP-Card for 8-isothiocyanatocycloamphilect-10-ene (NP0027359)

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Record Information

Version

2.0

Created at

2021-06-19 19:00:12 UTC

Updated at

2021-06-29 23:53:25 UTC

NP-MRD ID

NP0027359

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-isothiocyanatocycloamphilect-10-ene

Provided By

JEOL Database JEOL Logo

Description

8-isothiocyanatocycloamphilect-10-ene is found in Stylissa sp. 8-isothiocyanatocycloamphilect-10-ene was first documented in 2004 (Mitome, H., et al.). Based on a literature review very few articles have been published on CHEMBL471476.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192121003D          

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     RDKit          3D

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  Mrv1652306192121003D          

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    3.4784   -2.9258   -0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -4.7350    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405   -4.8715    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121   -4.9345    2.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6873   -6.2350    1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876   -4.7090    3.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835   -6.0147    2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592   -4.6564    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -4.6637    2.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2345   -2.4322    2.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332   -2.5655   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3561   -0.3631    1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 22 23  1  0  0  0  0
 21 52  1  1  0  0  0
 13 14  1  1  0  0  0
 21  2  1  0  0  0  0
 14 15  2  0  0  0  0
 10 11  2  0  0  0  0
  4  3  1  0  0  0  0
 23  4  1  0  0  0  0
 11 12  1  0  0  0  0
 21 20  1  0  0  0  0
 22 13  1  0  0  0  0
 13 17  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 23 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
  6  7  1  6  0  0  0
 21 22  1  0  0  0  0
  6  8  1  0  0  0  0
 22 53  1  6  0  0  0
  4 30  1  6  0  0  0
  2  3  1  0  0  0  0
 23 54  1  1  0  0  0
  2 27  1  6  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 17 44  1  6  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  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 28  1  0  0  0  0
  3 29  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  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>
NP0027359

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C2C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]3([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@](N=C=S)(C1([H])[H])[C@]4([H])[C@@]23[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H31NS/c1-13-9-16-11-20(3,4)10-15-7-8-21(22-12-23)14(2)5-6-17(13)19(21)18(15)16/h7,13-14,16-19H,5-6,8-11H2,1-4H3/t13-,14-,16-,17+,18-,19-,21-/m0/s1

> <INCHI_KEY>
UALOZVMNQKNIOV-OXPIXLAOSA-N

> <FORMULA>
C21H31NS

> <MOLECULAR_WEIGHT>
329.55

> <EXACT_MASS>
329.217721176

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.983982423390955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aS,3a^{1}S,5S,5aR,5a^{1}S,8S,8aS)-8a-isothiocyanato-2,2,5,8-tetramethyl-1,2,3,3a,3a^{1},4,5,5a,5a^{1},6,7,8,8a,9-tetradecahydropyrene

> <ALOGPS_LOGP>
6.02

> <JCHEM_LOGP>
5.9610758053333335

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.966007695659823

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
101.4618

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3aR,3a^{1}S,4S,5aS,5a^{1}S,10aS)-10a-isothiocyanato-1,4,7,7-tetramethyl-1,2,3,3a,3a^{1},4,5,5a,5a^{1},6,8,10-dodecahydropyrene

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
   -2.4520   -2.5293    2.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705   -2.1525    1.2627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1945   -0.6181    1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -0.1609    0.2942 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0196    1.3704    0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432    1.8883   -0.6354 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2542    3.4278   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    1.4635   -2.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410    1.3536    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306   -0.1426    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709   -0.9181   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516   -2.3880    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6304   -2.8712    1.2557 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9402   -2.4552    2.6579 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9742   -1.9596    2.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5452   -1.2105    3.3663 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173   -4.4287    1.2350 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8153   -5.1500    1.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711   -4.9241    2.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0334   -4.2983    1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728   -2.7614    1.7565 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2491   -2.2517    0.8864 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3036   -0.7027    0.9066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3668   -2.0230    1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539   -3.6039    2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2633   -2.2459    3.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807   -2.5486    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248   -0.2406    0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225   -0.1767    2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1359   -0.5868   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071    1.7077   -0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0239    1.8168    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1152    3.8363   -1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091    3.7901    0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3467    3.8450   -1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    0.3778   -2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9935    1.8895   -2.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306    1.8136   -2.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6755    1.8188    0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075    1.6584   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333   -0.4821   -0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6790   -2.6248    0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784   -2.9258   -0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -4.7350    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405   -4.8715    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121   -4.9345    2.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6873   -6.2350    1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876   -4.7090    3.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835   -6.0147    2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592   -4.6564    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -4.6637    2.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2345   -2.4322    2.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332   -2.5655   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3561   -0.3631    1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
 22 23  1  0
 21 52  1  1
 13 14  1  1
 21  2  1  0
 14 15  2  0
 10 11  2  0
  4  3  1  0
 23  4  1  0
 11 12  1  0
 21 20  1  0
 22 13  1  0
 13 17  1  0
 17 19  1  0
 19 20  1  0
 23 10  1  0
  4  5  1  0
  5  6  1  0
  6  9  1  0
  9 10  1  0
 12 13  1  0
 15 16  2  0
 17 18  1  0
  6  7  1  6
 21 22  1  0
  6  8  1  0
 22 53  1  6
  4 30  1  6
  2  3  1  0
 23 54  1  1
  2 27  1  6
 11 41  1  0
 12 42  1  0
 12 43  1  0
 17 44  1  6
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 28  1  0
  3 29  1  0
  5 31  1  0
  5 32  1  0
  9 39  1  0
  9 40  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
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      -2.452  -2.529   2.163  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.270  -2.152   1.263  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.194  -0.618   1.148  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.003  -0.161   0.294  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.020   1.370   0.159  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.243   1.888  -0.635  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.254   3.428  -0.583  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.163   1.464  -2.115  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.541   1.354   0.010  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.531  -0.143   0.217  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.571  -0.918  -0.134  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.652  -2.388   0.177  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.630  -2.871   1.256  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.940  -2.455   2.658  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.974  -1.960   2.907  0.00  0.00           C+0
HETATM   16  S   UNK     0       5.545  -1.210   3.366  0.00  0.00           S+0
HETATM   17  C   UNK     0       2.517  -4.429   1.235  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.815  -5.150   1.618  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.371  -4.924   2.131  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.033  -4.298   1.749  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.073  -2.761   1.757  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.249  -2.252   0.886  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.304  -0.703   0.907  0.00  0.00           C+0
HETATM   24  H   UNK     0      -3.367  -2.023   1.835  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.654  -3.604   2.131  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.263  -2.246   3.203  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.481  -2.549   0.259  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.125  -0.241   0.705  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.123  -0.177   2.151  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.136  -0.587  -0.710  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.907   1.708  -0.323  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.024   1.817   1.163  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.115   3.836  -1.124  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.309   3.790   0.450  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.347   3.845  -1.034  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.207   0.378  -2.244  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.994   1.890  -2.689  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.231   1.814  -2.573  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.676   1.819   0.996  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.408   1.658  -0.591  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.433  -0.482  -0.634  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.679  -2.625   0.475  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.478  -2.926  -0.764  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.279  -4.735   0.206  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.641  -4.872   0.957  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.112  -4.934   2.650  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.687  -6.235   1.534  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.588  -4.709   3.184  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.284  -6.015   2.049  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.259  -4.656   0.754  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.723  -4.664   2.452  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.235  -2.432   2.793  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.033  -2.566  -0.149  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.356  -0.363   1.952  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    1   21    3   27                                             
CONECT    3    4    2   28   29                                             
CONECT    4    3   23    5   30                                             
CONECT    5    4    6   31   32                                             
CONECT    6    5    9    7    8                                             
CONECT    7    6   33   34   35                                             
CONECT    8    6   36   37   38                                             
CONECT    9    6   10   39   40                                             
CONECT   10   11   23    9                                                  
CONECT   11   10   12   41                                                  
CONECT   12   11   13   42   43                                             
CONECT   13   14   22   17   12                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   13   19   18   44                                             
CONECT   18   17   45   46   47                                             
CONECT   19   17   20   48   49                                             
CONECT   20   21   19   50   51                                             
CONECT   21   52    2   20   22                                             
CONECT   22   23   13   21   53                                             
CONECT   23   22    4   10   54                                             
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    5                                                            
CONECT   33    7                                                            
CONECT   34    7                                                            
CONECT   35    7                                                            
CONECT   36    8                                                            
CONECT   37    8                                                            
CONECT   38    8                                                            
CONECT   39    9                                                            
CONECT   40    9                                                            
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   12                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   18                                                            
CONECT   47   18                                                            
CONECT   48   19                                                            
CONECT   49   19                                                            
CONECT   50   20                                                            
CONECT   51   20                                                            
CONECT   52   21                                                            
CONECT   53   22                                                            
CONECT   54   23                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  114    0
END

RDKit          3D

54 57  0  0  0  0  0  0  0  0999 V2000
   -2.4520   -2.5293    2.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705   -2.1525    1.2627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1945   -0.6181    1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -0.1609    0.2942 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0196    1.3704    0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432    1.8883   -0.6354 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2542    3.4278   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    1.4635   -2.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410    1.3536    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306   -0.1426    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709   -0.9181   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516   -2.3880    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6304   -2.8712    1.2557 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9402   -2.4552    2.6579 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9742   -1.9596    2.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5452   -1.2105    3.3663 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173   -4.4287    1.2350 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8153   -5.1500    1.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711   -4.9241    2.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0334   -4.2983    1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728   -2.7614    1.7565 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2491   -2.2517    0.8864 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3036   -0.7027    0.9066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3668   -2.0230    1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539   -3.6039    2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2633   -2.2459    3.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807   -2.5486    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248   -0.2406    0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225   -0.1767    2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1359   -0.5868   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071    1.7077   -0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0239    1.8168    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1152    3.8363   -1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091    3.7901    0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3467    3.8450   -1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    0.3778   -2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9935    1.8895   -2.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306    1.8136   -2.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6755    1.8188    0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075    1.6584   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333   -0.4821   -0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6790   -2.6248    0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784   -2.9258   -0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -4.7350    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405   -4.8715    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121   -4.9345    2.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6873   -6.2350    1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876   -4.7090    3.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835   -6.0147    2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592   -4.6564    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -4.6637    2.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2345   -2.4322    2.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332   -2.5655   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3561   -0.3631    1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
 22 23  1  0
 21 52  1  1
 13 14  1  1
 21  2  1  0
 14 15  2  0
 10 11  2  0
  4  3  1  0
 23  4  1  0
 11 12  1  0
 21 20  1  0
 22 13  1  0
 13 17  1  0
 17 19  1  0
 19 20  1  0
 23 10  1  0
  4  5  1  0
  5  6  1  0
  6  9  1  0
  9 10  1  0
 12 13  1  0
 15 16  2  0
 17 18  1  0
  6  7  1  6
 21 22  1  0
  6  8  1  0
 22 53  1  6
  4 30  1  6
  2  3  1  0
 23 54  1  1
  2 27  1  6
 11 41  1  0
 12 42  1  0
 12 43  1  0
 17 44  1  6
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 28  1  0
  3 29  1  0
  5 31  1  0
  5 32  1  0
  9 39  1  0
  9 40  1  0
  7 33  1  0
  7 34  1  0
  7 35  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

C₂₁H₃₁NS

Average Mass

329.5500 Da

Monoisotopic Mass

329.21772 Da

IUPAC Name

(3aS,3a^{1}S,5S,5aR,5a^{1}S,8S,8aS)-8a-isothiocyanato-2,2,5,8-tetramethyl-1,2,3,3a,3a^{1},4,5,5a,5a^{1},6,7,8,8a,9-tetradecahydropyrene

Traditional Name

(1S,3aR,3a^{1}S,4S,5aS,5a^{1}S,10aS)-10a-isothiocyanato-1,4,7,7-tetramethyl-1,2,3,3a,3a^{1},4,5,5a,5a^{1},6,8,10-dodecahydropyrene

CAS Registry Number

Not Available

SMILES

[H]C1=C2C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]3([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@](N=C=S)(C1([H])[H])[C@]4([H])[C@@]23[H]

InChI Identifier

InChI=1S/C21H31NS/c1-13-9-16-11-20(3,4)10-15-7-8-21(22-12-23)14(2)5-6-17(13)19(21)18(15)16/h7,13-14,16-19H,5-6,8-11H2,1-4H3/t13-,14-,16-,17+,18-,19-,21-/m0/s1

InChI Key

UALOZVMNQKNIOV-OXPIXLAOSA-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

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
Stylissa sp.	JEOL database	Mitome, H., et al, J. Nat. Prod. 67, 833 (2004)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Isothiocyanates

Sub Class

Not Available

Direct Parent

Isothiocyanates

Alternative Parents

Substituents

Isothiocyanate
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	6.02	ALOGPS
logP	5.96	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.36 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	101.46 m³·mol⁻¹	ChemAxon
Polarizability	39.98 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

9647790

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11472960

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mitome, H., et al. (2004). Mitome, H., et al, J. Nat. Prod. 67, 833 (2004). J. Nat. Prod..

Showing NP-Card for 8-isothiocyanatocycloamphilect-10-ene (NP0027359)

MOL for NP0027359 (8-isothiocyanatocycloamphilect-10-ene)

3D MOL for NP0027359 (8-isothiocyanatocycloamphilect-10-ene)

3D SDF for NP0027359 (8-isothiocyanatocycloamphilect-10-ene)

3D-SDF for NP0027359 (8-isothiocyanatocycloamphilect-10-ene)

PDB for NP0027359 (8-isothiocyanatocycloamphilect-10-ene)

3D PDB for NP0027359 (8-isothiocyanatocycloamphilect-10-ene)

SMILES for NP0027359 (8-isothiocyanatocycloamphilect-10-ene)

INCHI for NP0027359 (8-isothiocyanatocycloamphilect-10-ene)

Structure for NP0027359 (8-isothiocyanatocycloamphilect-10-ene)

3D Structure for NP0027359 (8-isothiocyanatocycloamphilect-10-ene)