NP-MRD: Showing NP-Card for (1s,2r,3r,4as)-3-chloro-2-ethenyl-8-[(hydroxymethylidene)amino]-1-isocyano-2,10,10-trimethyl-3,4,4a,9a-tetrahydro-1h-anthracen-9-one (NP0290382)

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Record Information

Version

2.0

Created at

2022-09-09 21:02:33 UTC

Updated at

2022-09-09 21:02:34 UTC

NP-MRD ID

NP0290382

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3r,4as)-3-chloro-2-ethenyl-8-[(hydroxymethylidene)amino]-1-isocyano-2,10,10-trimethyl-3,4,4a,9a-tetrahydro-1h-anthracen-9-one

Description

Hapalonamide A 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 Hapalonamide A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092223022D          

 26 28  0  0  1  0            999 V2000
    2.1434    0.4125    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   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
    3.5724   -0.4125    0.0000 O   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
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027   -3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6044   -1.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9918   -0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791   -0.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  4  0  0  0
  8 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
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  6  0  0  0
 25 26  2  0  0  0  0
M  CHG  2   1  -1   2   1
M  END

     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
   -1.9909    3.2264   -1.4347 C   0  0  0  0  0  3  0  0  0  0  0  0
   -1.8831    2.1744   -0.9993 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.7746    0.9087   -0.4627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4331    0.6079    0.1686 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7023    1.1354   -0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7684    2.3423   -0.8272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    0.2727   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    0.7292   -1.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.0318   -2.4597 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899    2.9847   -1.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1172    2.7602   -0.8234 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605   -0.0730   -2.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585   -1.3311   -1.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292   -1.7799   -0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870   -0.9880   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107   -1.4832    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7726   -2.9908    0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952   -1.4183    1.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4278   -0.8739    0.4378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3099   -1.0560    1.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7162   -0.6510    1.2599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7800   -0.6369    2.7099 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932    0.7291    0.6660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4967    1.7612    1.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1898    0.9011    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6730    0.1648   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776    0.0814   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662    1.1565    1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469    4.0123   -2.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223    2.0198   -0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4928    0.2838   -3.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871   -1.9741   -2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958   -2.7892   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786   -3.1986   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102   -3.5549    0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -3.3924    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437   -0.4071    2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198   -1.8937    1.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984   -2.1381    2.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731   -1.3751   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121   -0.3872    2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -2.1015    1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777   -1.3683    0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920    2.6098    1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4127    2.2221    2.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181    1.3824    2.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8195    1.6405    0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6894    0.3198   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0923   -0.5958   -1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  6
 25 26  2  3
 23  3  1  0
  3  2  1  0
  2  1  3  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 15 16  1  0
  4 19  1  0
 15  7  1  0
 17 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  6
 20 41  1  0
 20 42  1  0
 21 43  1  6
 24 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
  3 27  1  6
  4 28  1  1
 12 31  1  0
 13 32  1  0
 14 33  1  0
 10 29  1  0
 11 30  1  0
M  CHG  2   1  -1   2   1
M  END


  Mrv1652309092223022D          

 26 28  0  0  1  0            999 V2000
    2.1434    0.4125    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   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
    3.5724   -0.4125    0.0000 O   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
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027   -3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6044   -1.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9918   -0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791   -0.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  4  0  0  0
  8 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
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  6  0  0  0
 25 26  2  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
NP0290382

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)[C@H]2C[C@@H](Cl)[C@](C)(C=C)[C@@H]([N+]#[C-])C2C(=O)C2=C(C=CC=C12)N=CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H23ClN2O2/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,1,10H2,2-4H3,(H,24,25)/t13-,15+,17?,19-,21-/m0/s1

> <INCHI_KEY>
FXUGCACUUONQJC-UEBIASGRSA-N

> <FORMULA>
C21H23ClN2O2

> <MOLECULAR_WEIGHT>
370.88

> <EXACT_MASS>
370.1448057

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.73074664398986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,3R,4aS)-3-chloro-2-ethenyl-8-[(hydroxymethylidene)amino]-1-isocyano-2,10,10-trimethyl-1,2,3,4,4a,9,9a,10-octahydroanthracen-9-one

> <JCHEM_LOGP>
2.3767681587907212

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.388059723871724

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5232717563917055

> <JCHEM_PKA_STRONGEST_BASIC>
-0.10031286858493871

> <JCHEM_POLAR_SURFACE_AREA>
54.02

> <JCHEM_REFRACTIVITY>
113.84799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4aS)-3-chloro-2-ethenyl-8-[(hydroxymethylidene)amino]-1-isocyano-2,10,10-trimethyl-3,4,4a,9a-tetrahydro-1H-anthracen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C-1
HETATM    2  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       9.336  -0.770   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.658  -6.570   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.679  -6.570   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   22 Cl   UNK     0       1.334  -5.390   0.000  0.00  0.00          Cl+0
HETATM   23  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.128  -3.026   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.851  -1.774   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.574  -0.414   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5   19                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   15                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    8   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    7   16                                                  
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16    4   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21    3   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₃ClN₂O₂

Average Mass

370.8800 Da

Monoisotopic Mass

370.14481 Da

IUPAC Name

(1S,2R,3R,4aS)-3-chloro-2-ethenyl-8-[(hydroxymethylidene)amino]-1-isocyano-2,10,10-trimethyl-1,2,3,4,4a,9,9a,10-octahydroanthracen-9-one

Traditional Name

(1S,2R,3R,4aS)-3-chloro-2-ethenyl-8-[(hydroxymethylidene)amino]-1-isocyano-2,10,10-trimethyl-3,4,4a,9a-tetrahydro-1H-anthracen-9-one

CAS Registry Number

Not Available

SMILES

CC1(C)[C@H]2C[C@@H](Cl)[C@](C)(C=C)[C@@H]([N+]#[C-])C2C(=O)C2=C(C=CC=C12)N=CO

InChI Identifier

InChI=1S/C21H23ClN2O2/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,1,10H2,2-4H3,(H,24,25)/t13-,15+,17?,19-,21-/m0/s1

InChI Key

FXUGCACUUONQJC-UEBIASGRSA-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
Carboxamide group
Ketone
Secondary carboxylic acid amide
Carboxylic acid derivative
Organic isocyanide
Organic oxide
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organopnictogen compound
Alkyl halide
Alkyl chloride
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic zwitterion
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	2.38	ChemAxon
pKa (Strongest Acidic)	3.52	ChemAxon
pKa (Strongest Basic)	-0.1	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.02 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	113.85 m³·mol⁻¹	ChemAxon
Polarizability	39.73 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

78440660

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584377

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,3r,4as)-3-chloro-2-ethenyl-8-[(hydroxymethylidene)amino]-1-isocyano-2,10,10-trimethyl-3,4,4a,9a-tetrahydro-1h-anthracen-9-one (NP0290382)

MOL for NP0290382 ((1s,2r,3r,4as)-3-chloro-2-ethenyl-8-[(hydroxymethylidene)amino]-1-isocyano-2,10,10-trimethyl-3,4,4a,9a-tetrahydro-1h-anthracen-9-one)

3D MOL for NP0290382 ((1s,2r,3r,4as)-3-chloro-2-ethenyl-8-[(hydroxymethylidene)amino]-1-isocyano-2,10,10-trimethyl-3,4,4a,9a-tetrahydro-1h-anthracen-9-one)

3D SDF for NP0290382 ((1s,2r,3r,4as)-3-chloro-2-ethenyl-8-[(hydroxymethylidene)amino]-1-isocyano-2,10,10-trimethyl-3,4,4a,9a-tetrahydro-1h-anthracen-9-one)

3D-SDF for NP0290382 ((1s,2r,3r,4as)-3-chloro-2-ethenyl-8-[(hydroxymethylidene)amino]-1-isocyano-2,10,10-trimethyl-3,4,4a,9a-tetrahydro-1h-anthracen-9-one)

PDB for NP0290382 ((1s,2r,3r,4as)-3-chloro-2-ethenyl-8-[(hydroxymethylidene)amino]-1-isocyano-2,10,10-trimethyl-3,4,4a,9a-tetrahydro-1h-anthracen-9-one)

3D PDB for NP0290382 ((1s,2r,3r,4as)-3-chloro-2-ethenyl-8-[(hydroxymethylidene)amino]-1-isocyano-2,10,10-trimethyl-3,4,4a,9a-tetrahydro-1h-anthracen-9-one)

SMILES for NP0290382 ((1s,2r,3r,4as)-3-chloro-2-ethenyl-8-[(hydroxymethylidene)amino]-1-isocyano-2,10,10-trimethyl-3,4,4a,9a-tetrahydro-1h-anthracen-9-one)

INCHI for NP0290382 ((1s,2r,3r,4as)-3-chloro-2-ethenyl-8-[(hydroxymethylidene)amino]-1-isocyano-2,10,10-trimethyl-3,4,4a,9a-tetrahydro-1h-anthracen-9-one)

Structure for NP0290382 ((1s,2r,3r,4as)-3-chloro-2-ethenyl-8-[(hydroxymethylidene)amino]-1-isocyano-2,10,10-trimethyl-3,4,4a,9a-tetrahydro-1h-anthracen-9-one)

3D Structure for NP0290382 ((1s,2r,3r,4as)-3-chloro-2-ethenyl-8-[(hydroxymethylidene)amino]-1-isocyano-2,10,10-trimethyl-3,4,4a,9a-tetrahydro-1h-anthracen-9-one)