NP-MRD: Showing NP-Card for (1S*,3S*,4R*,7S*,8S*,12S*,13S*)-8-isocyanoamphilecta-11(20),14-diene (NP0027356)

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Record Information

Version

2.0

Created at

2021-06-19 19:00:05 UTC

Updated at

2021-06-29 23:53:25 UTC

NP-MRD ID

NP0027356

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1S*,3S*,4R*,7S*,8S*,12S*,13S*)-8-isocyanoamphilecta-11(20),14-diene

Provided By

JEOL Database JEOL Logo

Description

(1S*,3S*,4R*,7S*,8S*,12S*,13S*)-8-isocyanoamphilecta-11(20),14-diene is found in Stylissa sp. (1S*,3S*,4R*,7S*,8S*,12S*,13S*)-8-isocyanoamphilecta-11(20),14-diene was first documented in 2004 (Mitome, H., et al.). Based on a literature review very few articles have been published on [(3S,6aalpha,9aalpha,9bbeta)-3alpha,9alpha-Dimethyl-6-methylene-7alpha-(2-methyl-1-propenyl)dodecahydro-1H-phenalene-3aalpha-yl] isocyanide.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192121003D          

 53 55  0  0  0  0            999 V2000
    1.5663   -2.9033    3.3038 C   0  5  0  0  0  3  0  0  0  0  0  0
    1.7766   -2.7445    2.1601 N   0  3  0  0  0  4  0  0  0  0  0  0
    2.0537   -2.5403    0.7489 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3437   -1.6906    0.6400 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1553   -0.2601    1.1378 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9962    0.3808    0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991    1.4699   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6992   -2.8124    1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -3.9000   -1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3 13  1  0  0  0  0
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  8  6  1  0  0  0  0
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  9 30  1  6  0  0  0
  5  4  1  0  0  0  0
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  4  3  1  0  0  0  0
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  6  7  2  3  0  0  0
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  9  3  1  0  0  0  0
  2  1  3  0  0  0  0
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  5 25  1  0  0  0  0
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  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
 13 36  1  6  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 14 39  1  0  0  0  0
 16 41  1  0  0  0  0
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  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
V    1 21
M  CHG  2   1  -1   2   1
M  END

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
    1.5663   -2.9033    3.3038 C   0  0  0  0  0  3  0  0  0  0  0  0
    1.7766   -2.7445    2.1601 N   0  0  0  0  0  4  0  0  0  0  0  0
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    1.9962    0.3808    0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5327    4.0494    0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536   -2.1420    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  2  3
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 22 52  1  0
 22 53  1  0
  7 27  1  0
  7 28  1  0
M  CHG  2   1  -1   2   1
V    1 21
M  END


  Mrv1652306192121003D          

 53 55  0  0  0  0            999 V2000
    1.5663   -2.9033    3.3038 C   0  5  0  0  0  3  0  0  0  0  0  0
    1.7766   -2.7445    2.1601 N   0  3  0  0  0  4  0  0  0  0  0  0
    2.0537   -2.5403    0.7489 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3437   -1.6906    0.6400 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1553   -0.2601    1.1378 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9962    0.3808    0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991    1.4699   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662   -0.3523    0.6272 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.4884   -5.7154    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839   -4.9623    1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369   -1.7465   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9305   -3.6009   -1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8027   -2.0956   -0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755   -2.9837    0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008   -0.0345   -0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840   -0.6797    1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194    0.5002   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    1.6581    1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5608    2.0747   -1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    3.4104   -1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8887    3.7049   -1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027    3.8816    2.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774    4.3703    0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941    4.8658    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 13  1  0  0  0  0
 13 12  1  0  0  0  0
 12 11  1  0  0  0  0
  8  6  1  0  0  0  0
 13 14  1  0  0  0  0
  6  5  1  0  0  0  0
  9 30  1  6  0  0  0
  5  4  1  0  0  0  0
 15 16  1  0  0  0  0
  4  3  1  0  0  0  0
 10 31  1  1  0  0  0
 10  9  1  0  0  0  0
  8 29  1  1  0  0  0
 15 17  1  0  0  0  0
 18 46  1  6  0  0  0
  9  8  1  0  0  0  0
 18 19  1  0  0  0  0
 18  8  1  0  0  0  0
 19 20  2  3  0  0  0
 20 21  1  0  0  0  0
 18 17  1  0  0  0  0
 20 22  1  0  0  0  0
 10 15  1  0  0  0  0
  6  7  2  3  0  0  0
 10 11  1  0  0  0  0
  3  2  1  1  0  0  0
  9  3  1  0  0  0  0
  2  1  3  0  0  0  0
 15 40  1  6  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
 13 36  1  6  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 19 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
V    1 21
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
NP0027356

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C1C([H])([H])C([H])([H])[C@]2([N+]#[C-])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])[C@@]23[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H31N/c1-13(2)11-17-12-15(4)18-8-7-16(5)21(22-6)10-9-14(3)19(17)20(18)21/h11,15-20H,3,7-10,12H2,1-2,4-5H3/t15-,16-,17+,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
KOYZYLPGKSLKGE-CZUPSRJTSA-N

> <FORMULA>
C21H31N

> <MOLECULAR_WEIGHT>
297.486

> <EXACT_MASS>
297.245650002

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.235059951117904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3S,3aS,3a^{1}S,6aS,7S,9aR)-6a-isocyano-1,7-dimethyl-4-methylidene-3-(2-methylprop-1-en-1-yl)-dodecahydro-1H-phenalene

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
3.1936183847907222

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.10048320006863

> <JCHEM_POLAR_SURFACE_AREA>
4.36

> <JCHEM_REFRACTIVITY>
103.34989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,3aS,3a^{1}S,6aS,7S,9aR)-6a-isocyano-1,7-dimethyl-4-methylidene-3-(2-methylprop-1-en-1-yl)-decahydro-1H-phenalene

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
    1.5663   -2.9033    3.3038 C   0  0  0  0  0  3  0  0  0  0  0  0
    1.7766   -2.7445    2.1601 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.0537   -2.5403    0.7489 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3437   -1.6906    0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1553   -0.2601    1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962    0.3808    0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991    1.4699   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662   -0.3523    0.6272 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8444   -1.7981    0.0747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4539   -2.6471    0.1575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2247   -4.0226   -0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9682   -4.7634    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536   -3.9257    0.0568 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4145   -4.7530    0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491   -1.9074   -0.4873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9609   -2.6946   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8388   -0.5414    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5958    0.3443    0.0338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8937    1.6677    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110    2.8167    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6043    3.0031   -1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327    4.0494    0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536   -2.1420    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797   -1.6653   -0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693   -0.2448    2.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0867    0.2968    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060    1.9585   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    1.9192   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050   -0.4189    1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0869   -1.6975   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992   -2.8124    1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -3.9000   -1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1062   -4.6599   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376   -5.0577    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148   -5.6953   -0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877   -3.7401   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738   -4.2457    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4884   -5.7154    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839   -4.9623    1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369   -1.7465   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9305   -3.6009   -1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8027   -2.0956   -0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755   -2.9837    0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008   -0.0345   -0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840   -0.6797    1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194    0.5002   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    1.6581    1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5608    2.0747   -1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    3.4104   -1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8887    3.7049   -1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027    3.8816    2.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774    4.3703    0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941    4.8658    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 13  1  0
 13 12  1  0
 12 11  1  0
  8  6  1  0
 13 14  1  0
  6  5  1  0
  9 30  1  6
  5  4  1  0
 15 16  1  0
  4  3  1  0
 10 31  1  1
 10  9  1  0
  8 29  1  1
 15 17  1  0
 18 46  1  6
  9  8  1  0
 18 19  1  0
 18  8  1  0
 19 20  2  3
 20 21  1  0
 18 17  1  0
 20 22  1  0
 10 15  1  0
  6  7  2  3
 10 11  1  0
  3  2  1  1
  9  3  1  0
  2  1  3  0
 15 40  1  6
 17 44  1  0
 17 45  1  0
  5 25  1  0
  5 26  1  0
  4 23  1  0
  4 24  1  0
 13 36  1  6
 12 34  1  0
 12 35  1  0
 11 32  1  0
 11 33  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 19 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
  7 27  1  0
  7 28  1  0
M  CHG  2   1  -1   2   1
V    1 21
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       1.566  -2.903   3.304  0.00  0.00           C-1
HETATM    2  N   UNK     0       1.777  -2.744   2.160  0.00  0.00           N+1
HETATM    3  C   UNK     0       2.054  -2.540   0.749  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.344  -1.691   0.640  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.155  -0.260   1.138  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.996   0.381   0.421  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.199   1.470  -0.340  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.666  -0.352   0.627  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.844  -1.798   0.075  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.454  -2.647   0.158  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.225  -4.023  -0.493  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.968  -4.763   0.099  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.254  -3.926   0.057  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.414  -4.753   0.624  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.649  -1.907  -0.487  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.961  -2.695  -0.390  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.839  -0.541   0.179  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.596   0.344   0.034  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.894   1.668   0.721  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.311   2.817   0.152  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.604   3.003  -1.311  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.533   4.049   0.990  0.00  0.00           C+0
HETATM   23  H   UNK     0       4.154  -2.142   1.225  0.00  0.00           H+0
HETATM   24  H   UNK     0       3.680  -1.665  -0.405  0.00  0.00           H+0
HETATM   25  H   UNK     0       2.969  -0.245   2.218  0.00  0.00           H+0
HETATM   26  H   UNK     0       4.087   0.297   0.979  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.406   1.958  -0.894  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.184   1.919  -0.434  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.505  -0.419   1.713  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.087  -1.698  -0.996  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.699  -2.812   1.215  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.074  -3.900  -1.573  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.106  -4.660  -0.366  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.738  -5.058   1.130  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.115  -5.695  -0.462  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.488  -3.740  -1.001  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.374  -4.246   0.487  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.488  -5.715   0.105  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.284  -4.962   1.690  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.437  -1.746  -1.553  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.930  -3.601  -1.002  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.803  -2.096  -0.755  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.176  -2.984   0.644  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.701  -0.035  -0.275  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.084  -0.680   1.242  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.419   0.500  -1.037  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.743   1.658   1.802  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.561   2.075  -1.884  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.612   3.410  -1.443  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.889   3.705  -1.751  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.303   3.882   2.047  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.577   4.370   0.924  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.894   4.866   0.637  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    3    1                                                       
CONECT    3   13    4    2    9                                             
CONECT    4    5    3   23   24                                             
CONECT    5    6    4   25   26                                             
CONECT    6    8    5    7                                                  
CONECT    7    6   27   28                                                  
CONECT    8    6   29    9   18                                             
CONECT    9   30   10    8    3                                             
CONECT   10   31    9   15   11                                             
CONECT   11   12   10   32   33                                             
CONECT   12   13   11   34   35                                             
CONECT   13    3   12   14   36                                             
CONECT   14   13   37   38   39                                             
CONECT   15   16   17   10   40                                             
CONECT   16   15   41   42   43                                             
CONECT   17   15   18   44   45                                             
CONECT   18   46   19    8   17                                             
CONECT   19   18   20   47                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   48   49   50                                             
CONECT   22   20   51   52   53                                             
CONECT   23    4                                                            
CONECT   24    4                                                            
CONECT   25    5                                                            
CONECT   26    5                                                            
CONECT   27    7                                                            
CONECT   28    7                                                            
CONECT   29    8                                                            
CONECT   30    9                                                            
CONECT   31   10                                                            
CONECT   32   11                                                            
CONECT   33   11                                                            
CONECT   34   12                                                            
CONECT   35   12                                                            
CONECT   36   13                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   16                                                            
CONECT   43   16                                                            
CONECT   44   17                                                            
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   21                                                            
CONECT   49   21                                                            
CONECT   50   21                                                            
CONECT   51   22                                                            
CONECT   52   22                                                            
CONECT   53   22                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

RDKit          3D

53 55  0  0  0  0  0  0  0  0999 V2000
    1.5663   -2.9033    3.3038 C   0  0  0  0  0  3  0  0  0  0  0  0
    1.7766   -2.7445    2.1601 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.0537   -2.5403    0.7489 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3437   -1.6906    0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1553   -0.2601    1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962    0.3808    0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991    1.4699   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662   -0.3523    0.6272 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8444   -1.7981    0.0747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4539   -2.6471    0.1575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2247   -4.0226   -0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9682   -4.7634    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536   -3.9257    0.0568 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4145   -4.7530    0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491   -1.9074   -0.4873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9609   -2.6946   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8388   -0.5414    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5958    0.3443    0.0338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8937    1.6677    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110    2.8167    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6043    3.0031   -1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327    4.0494    0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536   -2.1420    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797   -1.6653   -0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693   -0.2448    2.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0867    0.2968    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060    1.9585   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    1.9192   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050   -0.4189    1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0869   -1.6975   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992   -2.8124    1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -3.9000   -1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1062   -4.6599   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376   -5.0577    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148   -5.6953   -0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877   -3.7401   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738   -4.2457    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4884   -5.7154    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839   -4.9623    1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369   -1.7465   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9305   -3.6009   -1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8027   -2.0956   -0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755   -2.9837    0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008   -0.0345   -0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840   -0.6797    1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194    0.5002   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    1.6581    1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5608    2.0747   -1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    3.4104   -1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8887    3.7049   -1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027    3.8816    2.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774    4.3703    0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941    4.8658    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 13  1  0
 13 12  1  0
 12 11  1  0
  8  6  1  0
 13 14  1  0
  6  5  1  0
  9 30  1  6
  5  4  1  0
 15 16  1  0
  4  3  1  0
 10 31  1  1
 10  9  1  0
  8 29  1  1
 15 17  1  0
 18 46  1  6
  9  8  1  0
 18 19  1  0
 18  8  1  0
 19 20  2  3
 20 21  1  0
 18 17  1  0
 20 22  1  0
 10 15  1  0
  6  7  2  3
 10 11  1  0
  3  2  1  1
  9  3  1  0
  2  1  3  0
 15 40  1  6
 17 44  1  0
 17 45  1  0
  5 25  1  0
  5 26  1  0
  4 23  1  0
  4 24  1  0
 13 36  1  6
 12 34  1  0
 12 35  1  0
 11 32  1  0
 11 33  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 19 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
  7 27  1  0
  7 28  1  0
M  CHG  2   1  -1   2   1
V    1 21
M  END

View in JSmol

Synonyms

Value	Source
[(3S,6Aalpha,9aalpha,9bbeta)-3a,9a-dimethyl-6-methylene-7a-(2-methyl-1-propenyl)dodecahydro-1H-phenalene-3aalpha-yl] isocyanide	Generator
[(3S,6Aalpha,9aalpha,9bbeta)-3α,9α-dimethyl-6-methylene-7α-(2-methyl-1-propenyl)dodecahydro-1H-phenalene-3aalpha-yl] isocyanide	Generator

Chemical Formula

C₂₁H₃₁N

Average Mass

297.4860 Da

Monoisotopic Mass

297.24565 Da

IUPAC Name

(1S,3S,3aS,3a^{1}S,6aS,7S,9aR)-6a-isocyano-1,7-dimethyl-4-methylidene-3-(2-methylprop-1-en-1-yl)-dodecahydro-1H-phenalene

Traditional Name

(1S,3S,3aS,3a^{1}S,6aS,7S,9aR)-6a-isocyano-1,7-dimethyl-4-methylidene-3-(2-methylprop-1-en-1-yl)-decahydro-1H-phenalene

CAS Registry Number

Not Available

SMILES

[H]C([H])=C1C([H])([H])C([H])([H])[C@]2([N+]#[C-])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])[C@@]23[H]

InChI Identifier

InChI=1S/C21H31N/c1-13(2)11-17-12-15(4)18-8-7-16(5)21(22-6)10-9-14(3)19(17)20(18)21/h11,15-20H,3,7-10,12H2,1-2,4-5H3/t15-,16-,17+,18+,19-,20-,21-/m0/s1

InChI Key

KOYZYLPGKSLKGE-CZUPSRJTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

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

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.33	ALOGPS
logP	3.19	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	16.1	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	4.36 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	103.35 m³·mol⁻¹	ChemAxon
Polarizability	37.24 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

9521978

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11347040

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 (1S*,3S*,4R*,7S*,8S*,12S*,13S*)-8-isocyanoamphilecta-11(20),14-diene (NP0027356)

MOL for NP0027356 ((1S*,3S*,4R*,7S*,8S*,12S*,13S*)-8-isocyanoamphilecta-11(20),14-diene)

3D MOL for NP0027356 ((1S*,3S*,4R*,7S*,8S*,12S*,13S*)-8-isocyanoamphilecta-11(20),14-diene)

3D SDF for NP0027356 ((1S*,3S*,4R*,7S*,8S*,12S*,13S*)-8-isocyanoamphilecta-11(20),14-diene)

3D-SDF for NP0027356 ((1S*,3S*,4R*,7S*,8S*,12S*,13S*)-8-isocyanoamphilecta-11(20),14-diene)

PDB for NP0027356 ((1S*,3S*,4R*,7S*,8S*,12S*,13S*)-8-isocyanoamphilecta-11(20),14-diene)

3D PDB for NP0027356 ((1S*,3S*,4R*,7S*,8S*,12S*,13S*)-8-isocyanoamphilecta-11(20),14-diene)

SMILES for NP0027356 ((1S*,3S*,4R*,7S*,8S*,12S*,13S*)-8-isocyanoamphilecta-11(20),14-diene)

INCHI for NP0027356 ((1S*,3S*,4R*,7S*,8S*,12S*,13S*)-8-isocyanoamphilecta-11(20),14-diene)

Structure for NP0027356 ((1S*,3S*,4R*,7S*,8S*,12S*,13S*)-8-isocyanoamphilecta-11(20),14-diene)

3D Structure for NP0027356 ((1S*,3S*,4R*,7S*,8S*,12S*,13S*)-8-isocyanoamphilecta-11(20),14-diene)

Showing NP-Card for (1S,3S,4R,7S,8S,12S,13S*)-8-isocyanoamphilecta-11(20),14-diene (NP0027356)

MOL for NP0027356 ((1S,3S,4R,7S,8S,12S,13S*)-8-isocyanoamphilecta-11(20),14-diene)

3D MOL for NP0027356 ((1S,3S,4R,7S,8S,12S,13S*)-8-isocyanoamphilecta-11(20),14-diene)

3D SDF for NP0027356 ((1S,3S,4R,7S,8S,12S,13S*)-8-isocyanoamphilecta-11(20),14-diene)

3D-SDF for NP0027356 ((1S,3S,4R,7S,8S,12S,13S*)-8-isocyanoamphilecta-11(20),14-diene)

PDB for NP0027356 ((1S,3S,4R,7S,8S,12S,13S*)-8-isocyanoamphilecta-11(20),14-diene)

3D PDB for NP0027356 ((1S,3S,4R,7S,8S,12S,13S*)-8-isocyanoamphilecta-11(20),14-diene)

SMILES for NP0027356 ((1S,3S,4R,7S,8S,12S,13S*)-8-isocyanoamphilecta-11(20),14-diene)

INCHI for NP0027356 ((1S,3S,4R,7S,8S,12S,13S*)-8-isocyanoamphilecta-11(20),14-diene)

Structure for NP0027356 ((1S,3S,4R,7S,8S,12S,13S*)-8-isocyanoamphilecta-11(20),14-diene)

3D Structure for NP0027356 ((1S,3S,4R,7S,8S,12S,13S*)-8-isocyanoamphilecta-11(20),14-diene)