NP-MRD: Showing NP-Card for n-[(6r,7r,8r,8as,10ar)-6-chloro-7-ethenyl-7,10,10-trimethyl-8-(methylideneamino)-9-oxo-6,8,8a,10a-tetrahydro-5h-anthracen-1-yl]carboximidic acid (NP0295002)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 03:47:22 UTC

Updated at

2022-09-10 03:47:23 UTC

NP-MRD ID

NP0295002

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(6r,7r,8r,8as,10ar)-6-chloro-7-ethenyl-7,10,10-trimethyl-8-(methylideneamino)-9-oxo-6,8,8a,10a-tetrahydro-5h-anthracen-1-yl]carboximidic acid

Description

N-[(6R,7R,8R,8aS,10aR)-6-chloro-7-ethenyl-7,10,10-trimethyl-8-(methylideneamino)-9-oxo-5,6,7,8,8a,9,10,10a-octahydroanthracen-1-yl]carboximidic acid belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. Based on a literature review very few articles have been published on N-[(6R,7R,8R,8aS,10aR)-6-chloro-7-ethenyl-7,10,10-trimethyl-8-(methylideneamino)-9-oxo-5,6,7,8,8a,9,10,10a-octahydroanthracen-1-yl]carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102205472D          

 26 28  0  0  1  0            999 V2000
    5.6296   -0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5690   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  9 24  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  2  0  0  0  0
M  END

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
    4.6017    0.1125    1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495    0.8774    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195    0.5177   -0.2723 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4228    1.4873   -1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6842   -0.9012   -0.7258 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7693   -0.8714   -2.5255 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5555   -1.7823   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619   -1.0306   -0.2663 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2991    0.1470    0.6781 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7858    1.0618    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898    2.3109    0.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0224    0.4096   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0961    1.2105   -0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0342    2.6270   -0.4423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765    3.4157   -1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5495    4.7834   -1.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2847    0.6541   -0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880   -0.7341   -1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225   -1.5171   -0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321   -0.9773   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451   -1.8405    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682   -3.1194   -0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950   -2.1518    1.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256    0.7852    0.8344 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2526    0.3943    2.0652 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6063    1.1913    2.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528    0.4024    1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788   -0.8302    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4154    1.8367    0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630    2.4627   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996    1.1202   -2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908    1.6163   -1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250   -1.3952   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4587   -2.5811   -1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463   -2.3068    0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116   -0.6079   -1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250   -0.1961    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3263    3.0503   -1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7846    5.1864   -0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1552    1.2292   -1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3046   -1.2064   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4380   -2.6028   -0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492   -3.7429   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576   -2.9760   -1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612   -3.7300   -0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510   -2.3721    2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409   -3.0506    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841   -1.3356    2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345    1.9123    0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714    2.2614    2.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718    0.7958    3.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 21 23  1  0
 21  8  1  0
  8  7  1  0
  7  5  1  0
  5  6  1  0
  5  3  1  0
  3  4  1  0
  3  2  1  1
  2  1  2  3
  3 24  1  0
 24 25  1  0
 25 26  2  3
 24  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 20 21  1  0
  9  8  1  0
 20 12  1  0
 22 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
  8 36  1  6
  7 34  1  0
  7 35  1  0
  5 33  1  1
  4 30  1  0
  4 31  1  0
  4 32  1  0
  2 29  1  0
  1 27  1  0
  1 28  1  0
 24 49  1  1
 26 50  1  0
 26 51  1  0
  9 37  1  1
 17 40  1  0
 18 41  1  0
 19 42  1  0
 15 38  1  0
 16 39  1  0
M  END


  Mrv1652309102205472D          

 26 28  0  0  1  0            999 V2000
    5.6296   -0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5690   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  9 24  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0295002

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)[C@@H]2C[C@@H](Cl)[C@](C)(C=C)[C@H](N=C)[C@H]2C(=O)C2=C(C=CC=C12)N=CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H25ClN2O2/c1-6-21(4)15(22)10-13-17(19(21)23-5)18(26)16-12(20(13,2)3)8-7-9-14(16)24-11-25/h6-9,11,13,15,17,19H,1,5,10H2,2-4H3,(H,24,25)/t13-,15-,17-,19-,21+/m1/s1

> <INCHI_KEY>
JTVDRBQJMSKYJO-KJNIPBNHSA-N

> <FORMULA>
C21H25ClN2O2

> <MOLECULAR_WEIGHT>
372.89

> <EXACT_MASS>
372.1604558

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.28642326246675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(6R,7R,8R,8aS,10aR)-6-chloro-7-ethenyl-7,10,10-trimethyl-8-(methylideneamino)-9-oxo-5,6,7,8,8a,9,10,10a-octahydroanthracen-1-yl]carboximidic acid

> <JCHEM_LOGP>
1.5948324934460094

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.72759578224434

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.676635691463184

> <JCHEM_PKA_STRONGEST_BASIC>
6.852286281435603

> <JCHEM_POLAR_SURFACE_AREA>
62.019999999999996

> <JCHEM_REFRACTIVITY>
105.59719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[(6R,7R,8R,8aS,10aR)-6-chloro-7-ethenyl-7,10,10-trimethyl-8-(methylideneamino)-9-oxo-6,8,8a,10a-tetrahydro-5H-anthracen-1-yl]carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      10.509  -0.912   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.519   0.267   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.529  -1.447   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    6 Cl   UNK     0       9.336   2.310   0.000  0.00  0.00          Cl+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.278   3.670   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.724   3.670   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   24                                             
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10   24                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   20                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   13   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   12   21                                                  
CONECT   21   20    8   22   23                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    9    3   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Value	Source
N-[(6R,7R,8R,8AS,10ar)-6-chloro-7-ethenyl-7,10,10-trimethyl-8-(methylideneamino)-9-oxo-5,6,7,8,8a,9,10,10a-octahydroanthracen-1-yl]carboximidate	Generator

Chemical Formula

C₂₁H₂₅ClN₂O₂

Average Mass

372.8900 Da

Monoisotopic Mass

372.16046 Da

IUPAC Name

N-[(6R,7R,8R,8aS,10aR)-6-chloro-7-ethenyl-7,10,10-trimethyl-8-(methylideneamino)-9-oxo-5,6,7,8,8a,9,10,10a-octahydroanthracen-1-yl]carboximidic acid

Traditional Name

N-[(6R,7R,8R,8aS,10aR)-6-chloro-7-ethenyl-7,10,10-trimethyl-8-(methylideneamino)-9-oxo-6,8,8a,10a-tetrahydro-5H-anthracen-1-yl]carboximidic acid

CAS Registry Number

Not Available

SMILES

CC1(C)[C@@H]2C[C@@H](Cl)[C@](C)(C=C)[C@H](N=C)[C@H]2C(=O)C2=C(C=CC=C12)N=CO

InChI Identifier

InChI=1S/C21H25ClN2O2/c1-6-21(4)15(22)10-13-17(19(21)23-5)18(26)16-12(20(13,2)3)8-7-9-14(16)24-11-25/h6-9,11,13,15,17,19H,1,5,10H2,2-4H3,(H,24,25)/t13-,15-,17-,19-,21+/m1/s1

InChI Key

JTVDRBQJMSKYJO-KJNIPBNHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Not Available

Direct Parent

Anthracenes

Alternative Parents

Substituents

Anthracene
Tetralin
Aryl alkyl ketone
Aryl ketone
N-arylamide
Vinylogous amide
Secondary carboxylic acid amide
Ketone
Carboxamide group
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Imine
Carbonyl group
Alkyl halide
Alkyl chloride
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	1.59	ChemAxon
pKa (Strongest Acidic)	3.68	ChemAxon
pKa (Strongest Basic)	6.85	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	62.02 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	105.6 m³·mol⁻¹	ChemAxon
Polarizability	40.29 Å³	ChemAxon
Number of Rings	3	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

163195169

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(6r,7r,8r,8as,10ar)-6-chloro-7-ethenyl-7,10,10-trimethyl-8-(methylideneamino)-9-oxo-6,8,8a,10a-tetrahydro-5h-anthracen-1-yl]carboximidic acid (NP0295002)

MOL for NP0295002 (n-[(6r,7r,8r,8as,10ar)-6-chloro-7-ethenyl-7,10,10-trimethyl-8-(methylideneamino)-9-oxo-6,8,8a,10a-tetrahydro-5h-anthracen-1-yl]carboximidic acid)

3D MOL for NP0295002 (n-[(6r,7r,8r,8as,10ar)-6-chloro-7-ethenyl-7,10,10-trimethyl-8-(methylideneamino)-9-oxo-6,8,8a,10a-tetrahydro-5h-anthracen-1-yl]carboximidic acid)

3D SDF for NP0295002 (n-[(6r,7r,8r,8as,10ar)-6-chloro-7-ethenyl-7,10,10-trimethyl-8-(methylideneamino)-9-oxo-6,8,8a,10a-tetrahydro-5h-anthracen-1-yl]carboximidic acid)

3D-SDF for NP0295002 (n-[(6r,7r,8r,8as,10ar)-6-chloro-7-ethenyl-7,10,10-trimethyl-8-(methylideneamino)-9-oxo-6,8,8a,10a-tetrahydro-5h-anthracen-1-yl]carboximidic acid)

PDB for NP0295002 (n-[(6r,7r,8r,8as,10ar)-6-chloro-7-ethenyl-7,10,10-trimethyl-8-(methylideneamino)-9-oxo-6,8,8a,10a-tetrahydro-5h-anthracen-1-yl]carboximidic acid)

3D PDB for NP0295002 (n-[(6r,7r,8r,8as,10ar)-6-chloro-7-ethenyl-7,10,10-trimethyl-8-(methylideneamino)-9-oxo-6,8,8a,10a-tetrahydro-5h-anthracen-1-yl]carboximidic acid)

SMILES for NP0295002 (n-[(6r,7r,8r,8as,10ar)-6-chloro-7-ethenyl-7,10,10-trimethyl-8-(methylideneamino)-9-oxo-6,8,8a,10a-tetrahydro-5h-anthracen-1-yl]carboximidic acid)

INCHI for NP0295002 (n-[(6r,7r,8r,8as,10ar)-6-chloro-7-ethenyl-7,10,10-trimethyl-8-(methylideneamino)-9-oxo-6,8,8a,10a-tetrahydro-5h-anthracen-1-yl]carboximidic acid)

Structure for NP0295002 (n-[(6r,7r,8r,8as,10ar)-6-chloro-7-ethenyl-7,10,10-trimethyl-8-(methylideneamino)-9-oxo-6,8,8a,10a-tetrahydro-5h-anthracen-1-yl]carboximidic acid)

3D Structure for NP0295002 (n-[(6r,7r,8r,8as,10ar)-6-chloro-7-ethenyl-7,10,10-trimethyl-8-(methylideneamino)-9-oxo-6,8,8a,10a-tetrahydro-5h-anthracen-1-yl]carboximidic acid)