NP-MRD: Showing NP-Card for 6,12,17,23-tetrabromo-5,7,11,18,22,24-hexahydroxy-13,16-bis(2-hydroxypentyl)octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1,3,5,7,10(28),11,13,15(27),16,18,21(26),22,24-tridecaene-9,20-dione (NP0233452)

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Record Information

Version

2.0

Created at

2022-09-06 15:03:47 UTC

Updated at

2022-09-06 15:03:47 UTC

NP-MRD ID

NP0233452

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6,12,17,23-tetrabromo-5,7,11,18,22,24-hexahydroxy-13,16-bis(2-hydroxypentyl)octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1,3,5,7,10(28),11,13,15(27),16,18,21(26),22,24-tridecaene-9,20-dione

Description

6,12,17,23-Tetrabromo-5,7,11,18,22,24-hexahydroxy-13,16-bis(2-hydroxypentyl)octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]Octacosa-1,3,5,7,10(28),11,13,15,17,19(27),21,23,25-tridecaene-9,20-dione belongs to the class of organic compounds known as benzopyrenes. These are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) ring system. 6,12,17,23-tetrabromo-5,7,11,18,22,24-hexahydroxy-13,16-bis(2-hydroxypentyl)octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1,3,5,7,10(28),11,13,15(27),16,18,21(26),22,24-tridecaene-9,20-dione is found in Holopus rangii. 6,12,17,23-Tetrabromo-5,7,11,18,22,24-hexahydroxy-13,16-bis(2-hydroxypentyl)octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]Octacosa-1,3,5,7,10(28),11,13,15,17,19(27),21,23,25-tridecaene-9,20-dione is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231520342D          

 52 59  0  0  0  0            999 V2000
    9.3390    5.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4486    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6385   -0.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 29 68  1  0
 11 64  1  0
M  END


  Mrv1533004231520342D          

 52 59  0  0  0  0            999 V2000
    9.3390    5.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0689    4.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2588    4.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9887    3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5288    2.7414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2588    1.9618    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1786    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7187    0.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385   -0.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182   -0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -1.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081   -1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381   -1.7800    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -0.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381    0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    0.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    1.3382    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777    2.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782    4.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381    4.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883    4.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    5.0800    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.8284    3.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385    3.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086    4.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685    5.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7187    4.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9887    5.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7989    5.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    2.7414    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  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 38 45  2  0  0  0  0
 45 46  1  0  0  0  0
  7 46  2  0  0  0  0
 46 47  1  0  0  0  0
 12 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 15 49  2  0  0  0  0
 22 49  1  0  0  0  0
 48 50  2  0  0  0  0
 50 51  1  0  0  0  0
 23 51  1  0  0  0  0
 30 51  2  0  0  0  0
 50 52  1  0  0  0  0
 33 52  2  0  0  0  0
 45 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0233452

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(O)CC1=C2C3=C(CC(O)CCC)C(Br)=C(O)C4=C3C3=C5C6=C(C(O)=C(Br)C(O)=C6C6=C(O)C(Br)=C(O)C(C4=O)=C36)C(=O)C(C(O)=C1Br)=C25

> <INCHI_IDENTIFIER>
InChI=1S/C38H28Br4O10/c1-3-5-9(43)7-11-13-14-12(8-10(44)6-4-2)28(40)36(50)24-16(14)18-17-15(13)23(35(49)27(11)39)31(45)25-19(17)21(33(47)29(41)37(25)51)22-20(18)26(32(24)46)38(52)30(42)34(22)48/h9-10,43-44,47-52H,3-8H2,1-2H3

> <INCHI_KEY>
VXMCGKZBNQKQJM-UHFFFAOYSA-N

> <FORMULA>
C38H28Br4O10

> <MOLECULAR_WEIGHT>
964.248

> <EXACT_MASS>
959.841599

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
82.76748200786515

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,12,17,23-tetrabromo-5,7,11,18,22,24-hexahydroxy-13,16-bis(2-hydroxypentyl)octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1,3(8),4,6,10(28),11,13,15,17,19(27),21(26),22,24-tridecaene-9,20-dione

> <ALOGPS_LOGP>
5.85

> <JCHEM_LOGP>
11.292652380433893

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
5.681000696505412

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1806746945524416

> <JCHEM_PKA_STRONGEST_BASIC>
4.811115155609796

> <JCHEM_POLAR_SURFACE_AREA>
195.98

> <JCHEM_REFRACTIVITY>
209.95000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,12,17,23-tetrabromo-5,7,11,18,22,24-hexahydroxy-13,16-bis(2-hydroxypentyl)octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1,3(8),4,6,10(28),11,13,15,17,19(27),21(26),22,24-tridecaene-9,20-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      17.433   9.483   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.929   8.028   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.416   7.737   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.912   6.281   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      15.920   5.117   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      13.400   5.990   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.896   4.535   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.904   3.371   0.000  0.00  0.00           C+0
HETATM    9 Br   UNK     0      15.416   3.662   0.000  0.00  0.00          Br+0
HETATM   10  C   UNK     0      13.400   1.916   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      14.408   0.752   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      11.888   1.625   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.384   0.170   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.392  -0.994   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.871  -0.121   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.367  -1.577   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.376  -2.741   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.855  -1.868   0.000  0.00  0.00           C+0
HETATM   19 Br   UNK     0       7.351  -3.323   0.000  0.00  0.00          Br+0
HETATM   20  C   UNK     0       6.847  -0.703   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.335  -0.994   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.351   0.752   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.343   1.916   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.831   1.625   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.327   0.170   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.822   2.789   0.000  0.00  0.00           C+0
HETATM   27 Br   UNK     0       2.310   2.498   0.000  0.00  0.00          Br+0
HETATM   28  C   UNK     0       4.327   4.244   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.318   5.408   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.839   4.535   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.343   5.990   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.335   7.154   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.855   6.281   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.359   7.737   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.351   8.901   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.871   8.028   0.000  0.00  0.00           C+0
HETATM   37 Br   UNK     0      10.376   9.483   0.000  0.00  0.00          Br+0
HETATM   38  C   UNK     0      10.880   6.863   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.392   7.154   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.896   8.610   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      11.888   9.774   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      14.408   8.901   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.912  10.356   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.425  10.647   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.376   5.408   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.384   4.244   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.880   2.789   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.367   2.498   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.863   1.043   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.359   3.662   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.847   3.371   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.863   5.117   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                                                       
CONECT    7    6    8   46                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   47                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   49                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   49                                                  
CONECT   23   22   24   51                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   51                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   52                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   45                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   38   46   52                                                  
CONECT   46   45    7   47                                                  
CONECT   47   46   12   48                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48   15   22                                                  
CONECT   50   48   51   52                                                  
CONECT   51   50   23   30                                                  
CONECT   52   50   33   45                                                  
MASTER        0    0    0    0    0    0    0    0   52    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₂₈Br₄O₁₀

Average Mass

964.2480 Da

Monoisotopic Mass

959.84160 Da

IUPAC Name

6,12,17,23-tetrabromo-5,7,11,18,22,24-hexahydroxy-13,16-bis(2-hydroxypentyl)octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1,3(8),4,6,10(28),11,13,15,17,19(27),21(26),22,24-tridecaene-9,20-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCC(O)CC1=C2C3=C(CC(O)CCC)C(Br)=C(O)C4=C3C3=C5C6=C(C(O)=C(Br)C(O)=C6C6=C(O)C(Br)=C(O)C(C4=O)=C36)C(=O)C(C(O)=C1Br)=C25

InChI Identifier

InChI=1S/C38H28Br4O10/c1-3-5-9(43)7-11-13-14-12(8-10(44)6-4-2)28(40)36(50)24-16(14)18-17-15(13)23(35(49)27(11)39)31(45)25-19(17)21(33(47)29(41)37(25)51)22-20(18)26(32(24)46)38(52)30(42)34(22)48/h9-10,43-44,47-52H,3-8H2,1-2H3

InChI Key

VXMCGKZBNQKQJM-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

Species Name	Source	Reference
Holopus rangii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzopyrenes. These are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) ring system.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Benzo-a-pyrene
Benzo-e-pyrene
Phenanthro-perylenequinone
Perylenequinone
Chrysene
Triphenylene
Phenanthrol
Anthracene
Polybrominated biphenyl
Phenanthrene
2-naphthol
1-naphthol
2-halophenol
2-bromophenol
Phenol
Aryl halide
Aryl bromide
Vinylogous acid
Secondary alcohol
Polyol
Organobromide
Organohalogen compound
Alcohol
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
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	5.85	ALOGPS
logP	11.29	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	3.18	ChemAxon
pKa (Strongest Basic)	4.81	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	195.98 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	209.95 m³·mol⁻¹	ChemAxon
Polarizability	82.77 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

72745039

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6,12,17,23-tetrabromo-5,7,11,18,22,24-hexahydroxy-13,16-bis(2-hydroxypentyl)octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1,3,5,7,10(28),11,13,15(27),16,18,21(26),22,24-tridecaene-9,20-dione (NP0233452)

MOL for NP0233452 (6,12,17,23-tetrabromo-5,7,11,18,22,24-hexahydroxy-13,16-bis(2-hydroxypentyl)octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1,3,5,7,10(28),11,13,15(27),16,18,21(26),22,24-tridecaene-9,20-dione)

3D MOL for NP0233452 (6,12,17,23-tetrabromo-5,7,11,18,22,24-hexahydroxy-13,16-bis(2-hydroxypentyl)octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1,3,5,7,10(28),11,13,15(27),16,18,21(26),22,24-tridecaene-9,20-dione)

3D SDF for NP0233452 (6,12,17,23-tetrabromo-5,7,11,18,22,24-hexahydroxy-13,16-bis(2-hydroxypentyl)octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1,3,5,7,10(28),11,13,15(27),16,18,21(26),22,24-tridecaene-9,20-dione)

3D-SDF for NP0233452 (6,12,17,23-tetrabromo-5,7,11,18,22,24-hexahydroxy-13,16-bis(2-hydroxypentyl)octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1,3,5,7,10(28),11,13,15(27),16,18,21(26),22,24-tridecaene-9,20-dione)

PDB for NP0233452 (6,12,17,23-tetrabromo-5,7,11,18,22,24-hexahydroxy-13,16-bis(2-hydroxypentyl)octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1,3,5,7,10(28),11,13,15(27),16,18,21(26),22,24-tridecaene-9,20-dione)

3D PDB for NP0233452 (6,12,17,23-tetrabromo-5,7,11,18,22,24-hexahydroxy-13,16-bis(2-hydroxypentyl)octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1,3,5,7,10(28),11,13,15(27),16,18,21(26),22,24-tridecaene-9,20-dione)

SMILES for NP0233452 (6,12,17,23-tetrabromo-5,7,11,18,22,24-hexahydroxy-13,16-bis(2-hydroxypentyl)octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1,3,5,7,10(28),11,13,15(27),16,18,21(26),22,24-tridecaene-9,20-dione)

INCHI for NP0233452 (6,12,17,23-tetrabromo-5,7,11,18,22,24-hexahydroxy-13,16-bis(2-hydroxypentyl)octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1,3,5,7,10(28),11,13,15(27),16,18,21(26),22,24-tridecaene-9,20-dione)

Structure for NP0233452 (6,12,17,23-tetrabromo-5,7,11,18,22,24-hexahydroxy-13,16-bis(2-hydroxypentyl)octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1,3,5,7,10(28),11,13,15(27),16,18,21(26),22,24-tridecaene-9,20-dione)

3D Structure for NP0233452 (6,12,17,23-tetrabromo-5,7,11,18,22,24-hexahydroxy-13,16-bis(2-hydroxypentyl)octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1,3,5,7,10(28),11,13,15(27),16,18,21(26),22,24-tridecaene-9,20-dione)