NP-MRD: Showing NP-Card for 5,36,40,41-tetrabromo-17,25,26,27,33-pentahydroxy-9,31-bis(hydroxyimino)-2,15,38,43-tetraoxa-11,23,29,39-tetraazahexacyclo[19.14.4.2¹⁶,¹⁹.1¹,⁴.1³,⁷.0³³,³⁷]tritetraconta-3(42),4,6,16,18,21(39),34,40-octaene-10,22,30-trione (NP0295838)

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Record Information

Version

2.0

Created at

2022-09-10 05:03:37 UTC

Updated at

2022-09-10 05:03:37 UTC

NP-MRD ID

NP0295838

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,36,40,41-tetrabromo-17,25,26,27,33-pentahydroxy-9,31-bis(hydroxyimino)-2,15,38,43-tetraoxa-11,23,29,39-tetraazahexacyclo[19.14.4.2¹⁶,¹⁹.1¹,⁴.1³,⁷.0³³,³⁷]tritetraconta-3(42),4,6,16,18,21(39),34,40-octaene-10,22,30-trione

Description

5,36,40,41-Tetrabromo-17,25,26,27,33-pentahydroxy-9,31-bis(hydroxyimino)-2,15,38,43-tetraoxa-11,23,29,39-tetraazahexacyclo[19.14.4.2¹⁶,¹⁹.1¹,⁴.1³,⁷.0³³,³⁷]Tritetraconta-3(42),4,6,16,18,21(39),34,40-octaene-10,22,30-trione belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. 5,36,40,41-tetrabromo-17,25,26,27,33-pentahydroxy-9,31-bis(hydroxyimino)-2,15,38,43-tetraoxa-11,23,29,39-tetraazahexacyclo[19.14.4.2¹⁶,¹⁹.1¹,⁴.1³,⁷.0³³,³⁷]tritetraconta-3(42),4,6,16,18,21(39),34,40-octaene-10,22,30-trione is found in Pseudoceratina purpurea. 5,36,40,41-Tetrabromo-17,25,26,27,33-pentahydroxy-9,31-bis(hydroxyimino)-2,15,38,43-tetraoxa-11,23,29,39-tetraazahexacyclo[19.14.4.2¹⁶,¹⁹.1¹,⁴.1³,⁷.0³³,³⁷]Tritetraconta-3(42),4,6,16,18,21(39),34,40-octaene-10,22,30-trione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241515112D          

 59 64  0  0  0  0            999 V2000
    5.9881   -2.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7238   -1.8005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0689   -0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2824   -0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6604   -0.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3428    0.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2968    1.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2134    1.0119    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5477    1.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844    2.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5777    2.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2896    1.8433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8270    1.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9078    0.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7952    3.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317    3.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4112    5.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5866    3.1120    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
  5 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  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
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  4  0  0  0
 39 40  1  0  0  0  0
 17 40  1  0  0  0  0
 40 41  1  0  0  0  0
 11 41  1  0  0  0  0
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 58 59  1  0  0  0  0
M  END

     RDKit          3D

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    3.0525    3.0492   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6729    5.2351    2.8133 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8131    4.1897    1.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250    5.1616    3.0546 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635    3.9156   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4096   -3.0459   -3.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2270   -2.1604   -2.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -4.1368    1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21 71  1  6
 22 72  1  6
M  END


  Mrv1533004241515112D          

 59 64  0  0  0  0            999 V2000
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    6.3428    0.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2968    1.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2134    1.0119    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5477    1.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844    2.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5777    2.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2896    1.8433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9078    0.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7952    3.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317    3.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337    4.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655    5.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5956    4.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652    4.4107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7526    2.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4069    3.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8727    1.9780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5210    2.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6871    1.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    2.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9480    3.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156    4.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1407    4.8831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7723    5.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0306    5.5222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2875    5.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    4.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235    3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    3.9122    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.6038    4.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2818    4.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1075    4.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6714    3.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4907    4.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4634    3.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7381    2.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    1.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    0.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3136   -0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6971   -0.7431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9117   -1.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1678   -1.8637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6488    2.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7312    2.1069    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.0952    3.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5866    3.1120    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 19  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  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
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  4  0  0  0
 39 40  1  0  0  0  0
 17 40  1  0  0  0  0
 40 41  1  0  0  0  0
 11 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
  3 54  1  0  0  0  0
 54 55  2  0  0  0  0
 48 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
 44 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0295838

> <DATABASE_NAME>
NP-MRD

> <SMILES>
ON=C1CC2=CC(Br)=C3OC4(OC3=C2)C=CC2(O)CC(=NO)C(=O)NCC(O)C(O)C(O)CNC(=O)C(CC3=CC(O)=C(OCCCNC1=O)C(Br)=C3Br)=NOC2C4Br

> <INCHI_IDENTIFIER>
InChI=1S/C35H36Br4N6O14/c36-16-6-14-7-17(43-54)31(50)40-4-1-5-56-28-20(46)10-15(24(37)25(28)38)9-18-32(51)41-12-21(47)26(49)22(48)13-42-33(52)19(44-55)11-34(53)2-3-35(29(39)30(34)59-45-18)57-23(8-14)27(16)58-35/h2-3,6,8,10,21-22,26,29-30,46-49,53-55H,1,4-5,7,9,11-13H2,(H,40,50)(H,41,51)(H,42,52)

> <INCHI_KEY>
BIJZPCSHMCPQIB-UHFFFAOYSA-N

> <FORMULA>
C35H36Br4N6O14

> <MOLECULAR_WEIGHT>
1084.317

> <EXACT_MASS>
1079.902302

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
86.21606417901826

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,36,40,41-tetrabromo-17,25,26,27,33-pentahydroxy-9,31-bis(hydroxyimino)-2,15,38,43-tetraoxa-11,23,29,39-tetraazahexacyclo[19.14.4.2¹⁶,¹⁹.1¹,⁴.1³,⁷.0³³,³⁷]tritetraconta-3(42),4,6,16,18,21(39),34,40-octaene-10,22,30-trione

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.6526063806666658

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.655219706741878

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.1651059907592645

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6049690937491876

> <JCHEM_POLAR_SURFACE_AREA>
302.90999999999997

> <JCHEM_REFRACTIVITY>
217.48719999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,36,40,41-tetrabromo-17,25,26,27,33-pentahydroxy-9,31-bis(hydroxyimino)-2,15,38,43-tetraoxa-11,23,29,39-tetraazahexacyclo[19.14.4.2¹⁶,¹⁹.1¹,⁴.1³,⁷.0³³,³⁷]tritetraconta-3(42),4,6,16,18,21(39),34,40-octaene-10,22,30-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  O   UNK     0      11.178  -4.199   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0      12.551  -3.361   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      13.195  -1.821   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.727  -1.247   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.566  -0.145   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.840   0.749   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.754   2.267   0.000  0.00  0.00           C+0
HETATM    8 Br   UNK     0      13.465   1.889   0.000  0.00  0.00          Br+0
HETATM    9  C   UNK     0      10.356   2.920   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.051   4.391   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.545   5.120   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.007   3.441   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.010   2.184   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.161   0.593   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.084   5.907   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.593   7.338   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.530   8.504   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.216  10.075   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.921   8.765   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.845   7.534   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       3.295   8.233   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0       2.634   9.697   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.814   5.914   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.271   5.369   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       5.913   4.717   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       7.573   4.746   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.408   5.363   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.226   6.294   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.013   5.573   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.962   3.692   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.172   4.542   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.483   2.970   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      13.578   5.102   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      12.970   6.557   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      12.349   7.999   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.463   9.115   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      12.642   9.537   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      11.257  10.308   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0       9.870   9.550   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.049   8.180   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.377   6.637   0.000  0.00  0.00           C+0
HETATM   42 Br   UNK     0      10.590   7.303   0.000  0.00  0.00          Br+0
HETATM   43  C   UNK     0      14.194   9.153   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.459   8.140   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.001   8.439   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      18.053   7.280   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      19.583   7.759   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      17.665   5.752   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      18.178   4.232   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      18.335   2.651   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      18.098   1.090   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      17.385  -0.316   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      16.235  -1.387   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      14.768  -1.940   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      15.247  -3.479   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      16.144   5.461   0.000  0.00  0.00           C+0
HETATM   57 Br   UNK     0      16.298   3.933   0.000  0.00  0.00          Br+0
HETATM   58  C   UNK     0      15.111   6.615   0.000  0.00  0.00           C+0
HETATM   59 Br   UNK     0      14.162   5.809   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   54                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   15   41                                             
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13    5                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   40                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   17   41                                                  
CONECT   41   40   11   42                                                  
CONECT   42   41                                                            
CONECT   43   37   44                                                       
CONECT   44   43   45   58                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   56                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53    3   55                                                  
CONECT   55   54                                                            
CONECT   56   48   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   44   59                                                  
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  128    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₃₆Br₄N₆O₁₄

Average Mass

1084.3170 Da

Monoisotopic Mass

1079.90230 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

ON=C1CC2=CC(Br)=C3OC4(OC3=C2)C=CC2(O)CC(=NO)C(=O)NCC(O)C(O)C(O)CNC(=O)C(CC3=CC(O)=C(OCCCNC1=O)C(Br)=C3Br)=NOC2C4Br

InChI Identifier

InChI=1S/C35H36Br4N6O14/c36-16-6-14-7-17(43-54)31(50)40-4-1-5-56-28-20(46)10-15(24(37)25(28)38)9-18-32(51)41-12-21(47)26(49)22(48)13-42-33(52)19(44-55)11-34(53)2-3-35(29(39)30(34)59-45-18)57-23(8-14)27(16)58-35/h2-3,6,8,10,21-22,26,29-30,46-49,53-55H,1,4-5,7,9,11-13H2,(H,40,50)(H,41,51)(H,42,52)

InChI Key

BIJZPCSHMCPQIB-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
Pseudoceratina purpurea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
3-bromophenol
4-bromophenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Ketal
Aryl bromide
Aryl halide
Benzenoid
Ketoxime
Tertiary alcohol
Lactam
Carboxamide group
Oxime ether
Secondary alcohol
Secondary carboxylic acid amide
Oxime
Ether
Oxacycle
Azacycle
Polyol
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organohalogen compound
Organobromide
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alkyl halide
Alkyl bromide
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.68	ALOGPS
logP	2.65	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	6.17	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	302.91 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	217.49 m³·mol⁻¹	ChemAxon
Polarizability	86.22 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,36,40,41-tetrabromo-17,25,26,27,33-pentahydroxy-9,31-bis(hydroxyimino)-2,15,38,43-tetraoxa-11,23,29,39-tetraazahexacyclo[19.14.4.2¹⁶,¹⁹.1¹,⁴.1³,⁷.0³³,³⁷]tritetraconta-3(42),4,6,16,18,21(39),34,40-octaene-10,22,30-trione (NP0295838)

MOL for NP0295838 (5,36,40,41-tetrabromo-17,25,26,27,33-pentahydroxy-9,31-bis(hydroxyimino)-2,15,38,43-tetraoxa-11,23,29,39-tetraazahexacyclo[19.14.4.2¹⁶,¹⁹.1¹,⁴.1³,⁷.0³³,³⁷]tritetraconta-3(42),4,6,16,18,21(39),34,40-octaene-10,22,30-trione)

3D MOL for NP0295838 (5,36,40,41-tetrabromo-17,25,26,27,33-pentahydroxy-9,31-bis(hydroxyimino)-2,15,38,43-tetraoxa-11,23,29,39-tetraazahexacyclo[19.14.4.2¹⁶,¹⁹.1¹,⁴.1³,⁷.0³³,³⁷]tritetraconta-3(42),4,6,16,18,21(39),34,40-octaene-10,22,30-trione)

3D SDF for NP0295838 (5,36,40,41-tetrabromo-17,25,26,27,33-pentahydroxy-9,31-bis(hydroxyimino)-2,15,38,43-tetraoxa-11,23,29,39-tetraazahexacyclo[19.14.4.2¹⁶,¹⁹.1¹,⁴.1³,⁷.0³³,³⁷]tritetraconta-3(42),4,6,16,18,21(39),34,40-octaene-10,22,30-trione)

3D-SDF for NP0295838 (5,36,40,41-tetrabromo-17,25,26,27,33-pentahydroxy-9,31-bis(hydroxyimino)-2,15,38,43-tetraoxa-11,23,29,39-tetraazahexacyclo[19.14.4.2¹⁶,¹⁹.1¹,⁴.1³,⁷.0³³,³⁷]tritetraconta-3(42),4,6,16,18,21(39),34,40-octaene-10,22,30-trione)

PDB for NP0295838 (5,36,40,41-tetrabromo-17,25,26,27,33-pentahydroxy-9,31-bis(hydroxyimino)-2,15,38,43-tetraoxa-11,23,29,39-tetraazahexacyclo[19.14.4.2¹⁶,¹⁹.1¹,⁴.1³,⁷.0³³,³⁷]tritetraconta-3(42),4,6,16,18,21(39),34,40-octaene-10,22,30-trione)

3D PDB for NP0295838 (5,36,40,41-tetrabromo-17,25,26,27,33-pentahydroxy-9,31-bis(hydroxyimino)-2,15,38,43-tetraoxa-11,23,29,39-tetraazahexacyclo[19.14.4.2¹⁶,¹⁹.1¹,⁴.1³,⁷.0³³,³⁷]tritetraconta-3(42),4,6,16,18,21(39),34,40-octaene-10,22,30-trione)

SMILES for NP0295838 (5,36,40,41-tetrabromo-17,25,26,27,33-pentahydroxy-9,31-bis(hydroxyimino)-2,15,38,43-tetraoxa-11,23,29,39-tetraazahexacyclo[19.14.4.2¹⁶,¹⁹.1¹,⁴.1³,⁷.0³³,³⁷]tritetraconta-3(42),4,6,16,18,21(39),34,40-octaene-10,22,30-trione)

INCHI for NP0295838 (5,36,40,41-tetrabromo-17,25,26,27,33-pentahydroxy-9,31-bis(hydroxyimino)-2,15,38,43-tetraoxa-11,23,29,39-tetraazahexacyclo[19.14.4.2¹⁶,¹⁹.1¹,⁴.1³,⁷.0³³,³⁷]tritetraconta-3(42),4,6,16,18,21(39),34,40-octaene-10,22,30-trione)

Structure for NP0295838 (5,36,40,41-tetrabromo-17,25,26,27,33-pentahydroxy-9,31-bis(hydroxyimino)-2,15,38,43-tetraoxa-11,23,29,39-tetraazahexacyclo[19.14.4.2¹⁶,¹⁹.1¹,⁴.1³,⁷.0³³,³⁷]tritetraconta-3(42),4,6,16,18,21(39),34,40-octaene-10,22,30-trione)

3D Structure for NP0295838 (5,36,40,41-tetrabromo-17,25,26,27,33-pentahydroxy-9,31-bis(hydroxyimino)-2,15,38,43-tetraoxa-11,23,29,39-tetraazahexacyclo[19.14.4.2¹⁶,¹⁹.1¹,⁴.1³,⁷.0³³,³⁷]tritetraconta-3(42),4,6,16,18,21(39),34,40-octaene-10,22,30-trione)