NP-MRD: Showing NP-Card for ethyl 7-bromo-4,6-dihydroxy-1-isopropyl-3a,8-dimethyl-5-oxo-1h,2h,3h,9bh-cyclopenta[a]naphthalene-4-carboxylate (NP0216977)

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Record Information

Version

2.0

Created at

2022-09-05 17:09:23 UTC

Updated at

2022-09-05 17:09:23 UTC

NP-MRD ID

NP0216977

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ethyl 7-bromo-4,6-dihydroxy-1-isopropyl-3a,8-dimethyl-5-oxo-1h,2h,3h,9bh-cyclopenta[a]naphthalene-4-carboxylate

Description

Ethyl 7-bromo-4,6-dihydroxy-3a,8-dimethyl-5-oxo-1-(propan-2-yl)-1H,2H,3H,3aH,4H,5H,9bH-cyclopenta[a]naphthalene-4-carboxylate belongs to the class of organic compounds known as naphthalenecarboxylic acids. Naphthalenecarboxylic acids are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. Based on a literature review very few articles have been published on ethyl 7-bromo-4,6-dihydroxy-3a,8-dimethyl-5-oxo-1-(propan-2-yl)-1H,2H,3H,3aH,4H,5H,9bH-cyclopenta[a]naphthalene-4-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052219092D          

 27 29  0  0  0  0            999 V2000
   -2.5717   -3.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234   -3.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1574   -3.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091   -3.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569   -3.3245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270   -2.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106   -2.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976   -2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5876   -2.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9361    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8915   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161   -0.8765    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4568   -1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468   -2.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823   -0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150   -0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9183    0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5139    1.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261    0.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787   -0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182   -1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169   -1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225   -2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 26  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
    6.3166    0.6726    0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2700    0.3630   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446    0.0783    0.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9017   -0.2417   -0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -0.2801   -1.8253 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306   -0.5356    0.1299 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7809   -0.4394    1.5191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -1.9083   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163   -2.8769   -0.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117   -2.1177   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020   -1.1092    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393   -1.3777   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0677   -2.6176   -0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5317   -2.8612   -0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441   -3.6026   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584   -5.3331   -1.1575 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -3.3624   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456   -4.3767   -0.8562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6803    0.2315    0.4486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4815    1.3942    0.0779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3559    1.9664    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508    2.4269    2.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0664    3.1668    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844    2.4819   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8916    1.8400   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768    0.4062   -0.3849 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2458    0.0077   -1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8561   -0.2740    0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7716    1.0677    1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0266    1.4064    0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    1.2215   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117   -0.5229   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601   -1.2983    1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3072   -0.6305    0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7495   -3.6657    0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0466   -1.9397   -0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8597   -3.2372   -1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2116   -5.2642   -1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4524    0.2773    1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312    1.2708   -0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474    1.2883    1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9437    1.9719    3.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774    2.2108    2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389    3.5377    2.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4134    4.0575    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0599    3.3311    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915    2.9738   -0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6195    2.8707   -1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5293    3.3543    0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    2.0438    0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332    2.2311   -1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325   -0.9402   -2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8594   -0.1844   -1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587    0.8470   -2.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 11 19  1  0
 19 20  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 20 21  1  0
 21 22  1  0
 21 23  1  0
 26  6  1  0
 17 10  1  0
 26 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  7 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 18 38  1  0
 19 39  1  1
 20 40  1  6
 24 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
M  END


  Mrv1652309052219092D          

 27 29  0  0  0  0            999 V2000
   -2.5717   -3.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234   -3.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1574   -3.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091   -3.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569   -3.3245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270   -2.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106   -2.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976   -2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5876   -2.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9361    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8915   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161   -0.8765    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4568   -1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468   -2.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823   -0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150   -0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9183    0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5139    1.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261    0.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787   -0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182   -1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169   -1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225   -2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 26  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0216977

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)C1(O)C(=O)C2=C(C=C(C)C(Br)=C2O)C2C(CCC12C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H27BrO5/c1-6-27-19(25)21(26)18(24)14-13(9-11(4)16(22)17(14)23)15-12(10(2)3)7-8-20(15,21)5/h9-10,12,15,23,26H,6-8H2,1-5H3

> <INCHI_KEY>
NPRIGBNLHQGNEN-UHFFFAOYSA-N

> <FORMULA>
C21H27BrO5

> <MOLECULAR_WEIGHT>
439.346

> <EXACT_MASS>
438.104187

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.96736857712475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 7-bromo-4,6-dihydroxy-3a,8-dimethyl-5-oxo-1-(propan-2-yl)-1H,2H,3H,3aH,4H,5H,9bH-cyclopenta[a]naphthalene-4-carboxylate

> <JCHEM_LOGP>
5.429131519

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.356648661756491

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.290987585465868

> <JCHEM_PKA_STRONGEST_BASIC>
-4.858959486834032

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
106.09629999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 7-bromo-4,6-dihydroxy-1-isopropyl-3a,8-dimethyl-5-oxo-1H,2H,3H,9bH-cyclopenta[a]naphthalene-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.800  -6.968   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.590  -6.015   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.160  -6.587   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.950  -5.634   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.480  -6.206   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.170  -4.110   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.633  -4.591   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.369  -4.158   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.097  -5.515   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.180  -2.849   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.452  -1.492   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.263  -0.183   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.803  -0.231   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.614   1.078   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.531  -1.588   0.000  0.00  0.00           C+0
HETATM   16 Br   UNK     0       5.070  -1.636   0.000  0.00  0.00          Br+0
HETATM   17  C   UNK     0       2.719  -2.897   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.447  -4.254   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.087  -1.444   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.081  -0.268   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.714   1.228   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.826   2.294   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.235   1.658   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.507  -0.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.394  -2.386   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.898  -2.753   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.842  -3.970   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8   26                                             
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   17                                                  
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   10   18                                                  
CONECT   18   17                                                            
CONECT   19   11   20   26                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   20   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   19    6   27                                             
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Value	Source
Ethyl 7-bromo-4,6-dihydroxy-3a,8-dimethyl-5-oxo-1-(propan-2-yl)-1H,2H,3H,3ah,4H,5H,9BH-cyclopenta[a]naphthalene-4-carboxylic acid	Generator

Chemical Formula

C₂₁H₂₇BrO₅

Average Mass

439.3460 Da

Monoisotopic Mass

438.10419 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCOC(=O)C1(O)C(=O)C2=C(C=C(C)C(Br)=C2O)C2C(CCC12C)C(C)C

InChI Identifier

InChI=1S/C21H27BrO5/c1-6-27-19(25)21(26)18(24)14-13(9-11(4)16(22)17(14)23)15-12(10(2)3)7-8-20(15,21)5/h9-10,12,15,23,26H,6-8H2,1-5H3

InChI Key

NPRIGBNLHQGNEN-UHFFFAOYSA-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 naphthalenecarboxylic acids. Naphthalenecarboxylic acids are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalenecarboxylic acids and derivatives

Direct Parent

Naphthalenecarboxylic acids

Alternative Parents

Substituents

2-naphthalenecarboxylic acid
Tetralin
Aryl alkyl ketone
Aryl ketone
2-bromophenol
1-hydroxy-4-unsubstituted benzenoid
Acyloin
Aryl bromide
Aryl halide
Vinylogous acid
Tertiary alcohol
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organobromide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Organohalogen compound
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

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

162858535

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for ethyl 7-bromo-4,6-dihydroxy-1-isopropyl-3a,8-dimethyl-5-oxo-1h,2h,3h,9bh-cyclopenta[a]naphthalene-4-carboxylate (NP0216977)

MOL for NP0216977 (ethyl 7-bromo-4,6-dihydroxy-1-isopropyl-3a,8-dimethyl-5-oxo-1h,2h,3h,9bh-cyclopenta[a]naphthalene-4-carboxylate)

3D MOL for NP0216977 (ethyl 7-bromo-4,6-dihydroxy-1-isopropyl-3a,8-dimethyl-5-oxo-1h,2h,3h,9bh-cyclopenta[a]naphthalene-4-carboxylate)

3D SDF for NP0216977 (ethyl 7-bromo-4,6-dihydroxy-1-isopropyl-3a,8-dimethyl-5-oxo-1h,2h,3h,9bh-cyclopenta[a]naphthalene-4-carboxylate)

3D-SDF for NP0216977 (ethyl 7-bromo-4,6-dihydroxy-1-isopropyl-3a,8-dimethyl-5-oxo-1h,2h,3h,9bh-cyclopenta[a]naphthalene-4-carboxylate)

PDB for NP0216977 (ethyl 7-bromo-4,6-dihydroxy-1-isopropyl-3a,8-dimethyl-5-oxo-1h,2h,3h,9bh-cyclopenta[a]naphthalene-4-carboxylate)

3D PDB for NP0216977 (ethyl 7-bromo-4,6-dihydroxy-1-isopropyl-3a,8-dimethyl-5-oxo-1h,2h,3h,9bh-cyclopenta[a]naphthalene-4-carboxylate)

SMILES for NP0216977 (ethyl 7-bromo-4,6-dihydroxy-1-isopropyl-3a,8-dimethyl-5-oxo-1h,2h,3h,9bh-cyclopenta[a]naphthalene-4-carboxylate)

INCHI for NP0216977 (ethyl 7-bromo-4,6-dihydroxy-1-isopropyl-3a,8-dimethyl-5-oxo-1h,2h,3h,9bh-cyclopenta[a]naphthalene-4-carboxylate)

Structure for NP0216977 (ethyl 7-bromo-4,6-dihydroxy-1-isopropyl-3a,8-dimethyl-5-oxo-1h,2h,3h,9bh-cyclopenta[a]naphthalene-4-carboxylate)

3D Structure for NP0216977 (ethyl 7-bromo-4,6-dihydroxy-1-isopropyl-3a,8-dimethyl-5-oxo-1h,2h,3h,9bh-cyclopenta[a]naphthalene-4-carboxylate)