NP-MRD: Showing NP-Card for {[8,19-bis(4-bromobutyl)-10,21,24,26-tetrahydroxy-13-(c-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid (NP0322177)

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Record Information

Version

2.0

Created at

2022-09-12 00:48:18 UTC

Updated at

2022-09-12 00:48:18 UTC

NP-MRD ID

NP0322177

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{[8,19-bis(4-bromobutyl)-10,21,24,26-tetrahydroxy-13-(c-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid

Description

{[8,19-Bis(4-bromobutyl)-10,21,24,26-tetrahydroxy-13-(C-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]Hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. Based on a literature review very few articles have been published on {[8,19-bis(4-bromobutyl)-10,21,24,26-tetrahydroxy-13-(C-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]Hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309122202482D          

 50 52  0  0  0  0            999 V2000
    2.4031   -8.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997   -7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462   -7.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931   -7.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536   -7.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091   -7.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8976   -6.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121   -7.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121   -7.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266   -8.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266   -9.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0410   -9.5746    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1544   -5.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885   -5.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5681   -5.5475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6452   -4.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8536   -4.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344   -4.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827   -5.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7391   -6.0380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002   -3.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565   -2.9021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176   -3.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223   -4.0389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4739   -2.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135   -2.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170   -2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600   -2.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930   -2.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398   -2.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953   -2.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838   -3.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983   -3.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127   -3.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272   -3.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8417   -3.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5561   -3.0687    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2406   -4.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543   -4.6207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314   -5.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398   -6.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206   -5.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4689   -4.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253   -4.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863   -6.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427   -7.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9037   -6.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0085   -6.1294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5601   -7.4475    0.0000 O   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
  5  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 42 46  1  0  0  0  0
  2 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
M  END


  Mrv1652309122202482D          

 50 52  0  0  0  0            999 V2000
    2.4031   -8.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997   -7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462   -7.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931   -7.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536   -7.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091   -7.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8976   -6.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121   -7.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121   -7.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266   -8.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266   -9.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0410   -9.5746    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1544   -5.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885   -5.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5681   -5.5475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6452   -4.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8536   -4.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344   -4.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827   -5.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7391   -6.0380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002   -3.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565   -2.9021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176   -3.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223   -4.0389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4739   -2.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135   -2.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170   -2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600   -2.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930   -2.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398   -2.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953   -2.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838   -3.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983   -3.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127   -3.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272   -3.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8417   -3.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5561   -3.0687    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2406   -4.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543   -4.6207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314   -5.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398   -6.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206   -5.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4689   -4.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253   -4.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863   -6.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427   -7.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9037   -6.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0085   -6.1294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5601   -7.4475    0.0000 O   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
  5  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 42 46  1  0  0  0  0
  2 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0322177

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCCCC(CCCCBr)C2=C(O)C=C(C=C2O)C(OC(O)=N)C(C)CCCCC(CCCCBr)C2=C(O)C=C(C=C2O)C1OC(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C38H56Br2N2O8/c1-23-11-3-5-13-25(15-7-9-17-39)34-31(45)21-28(22-32(34)46)36(50-38(42)48)24(2)12-4-6-14-26(16-8-10-18-40)33-29(43)19-27(20-30(33)44)35(23)49-37(41)47/h19-26,35-36,43-46H,3-18H2,1-2H3,(H2,41,47)(H2,42,48)

> <INCHI_KEY>
WRARFMLYIOUCLD-UHFFFAOYSA-N

> <FORMULA>
C38H56Br2N2O8

> <MOLECULAR_WEIGHT>
828.68

> <EXACT_MASS>
826.240343

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
83.51485353058327

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[8,19-bis(4-bromobutyl)-10,21,24,26-tetrahydroxy-13-(C-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid

> <JCHEM_LOGP>
6.519123810141685

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
-4.029893661918693

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.632156949492505

> <JCHEM_PKA_STRONGEST_BASIC>
11.028928704551836

> <JCHEM_POLAR_SURFACE_AREA>
187.53999999999996

> <JCHEM_REFRACTIVITY>
225.2812

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{[8,19-bis(4-bromobutyl)-10,21,24,26-tetrahydroxy-13-(C-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       4.486 -15.024   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.546 -13.804   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.140 -14.559   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.547 -14.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.033 -14.455   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.444 -13.661   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.542 -12.483   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.876 -13.253   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.876 -14.793   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.210 -15.563   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.210 -17.103   0.000  0.00  0.00           C+0
HETATM   12 Br   UNK     0      -7.543 -17.873   0.000  0.00  0.00          Br+0
HETATM   13  C   UNK     0      -4.022 -10.915   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.205  -9.851   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.660 -10.355   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.938  -8.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.460  -7.729   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.304  -8.787   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.581 -10.308   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.380 -11.271   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.614  -6.350   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.839  -5.417   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.259  -6.012   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -5.455  -7.539   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0      -6.485  -5.079   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.518  -5.177   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.458  -3.957   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.112  -4.421   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.480  -4.209   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.061  -4.526   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.471  -5.320   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.570  -6.498   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.903  -5.728   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.237  -6.498   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.571  -5.728   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.904  -6.498   0.000  0.00  0.00           C+0
HETATM   37 Br   UNK     0      12.238  -5.728   0.000  0.00  0.00          Br+0
HETATM   38  C   UNK     0       6.049  -8.066   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.233  -9.129   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.688  -8.625   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.965 -10.671   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.488 -11.252   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.332 -10.194   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.609  -8.673   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.407  -7.710   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.641 -12.630   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.866 -13.563   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       7.287 -12.969   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0       7.482 -11.441   0.000  0.00  0.00           N+0
HETATM   50  O   UNK     0       8.512 -13.902   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   46                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    7   14   19                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   13   20                                                  
CONECT   20   19                                                            
CONECT   21   17   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   32   39   44                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   46                                                  
CONECT   43   42   44                                                       
CONECT   44   43   38   45                                                  
CONECT   45   44                                                            
CONECT   46   42    2   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

View in JSmol

Synonyms

Value	Source
{[8,19-bis(4-bromobutyl)-10,21,24,26-tetrahydroxy-13-(C-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2,]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidate	Generator

Chemical Formula

C₃₈H₅₆Br₂N₂O₈

Average Mass

828.6800 Da

Monoisotopic Mass

826.24034 Da

IUPAC Name

{[8,19-bis(4-bromobutyl)-10,21,24,26-tetrahydroxy-13-(C-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid

Traditional Name

{[8,19-bis(4-bromobutyl)-10,21,24,26-tetrahydroxy-13-(C-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid

CAS Registry Number

Not Available

SMILES

CC1CCCCC(CCCCBr)C2=C(O)C=C(C=C2O)C(OC(O)=N)C(C)CCCCC(CCCCBr)C2=C(O)C=C(C=C2O)C1OC(O)=N

InChI Identifier

InChI=1S/C38H56Br2N2O8/c1-23-11-3-5-13-25(15-7-9-17-39)34-31(45)21-28(22-32(34)46)36(50-38(42)48)24(2)12-4-6-14-26(16-8-10-18-40)33-29(43)19-27(20-30(33)44)35(23)49-37(41)47/h19-26,35-36,43-46H,3-18H2,1-2H3,(H2,41,47)(H2,42,48)

InChI Key

WRARFMLYIOUCLD-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-4-unsubstituted benzenoids

Direct Parent

1-hydroxy-4-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Carbamic acid ester
Carbonic acid derivative
Polyol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organobromide
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl bromide
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	6.52	ChemAxon
pKa (Strongest Acidic)	-4.6	ChemAxon
pKa (Strongest Basic)	11.03	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	187.54 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	225.28 m³·mol⁻¹	ChemAxon
Polarizability	83.51 Å³	ChemAxon
Number of Rings	3	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

163028924

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {[8,19-bis(4-bromobutyl)-10,21,24,26-tetrahydroxy-13-(c-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid (NP0322177)

MOL for NP0322177 ({[8,19-bis(4-bromobutyl)-10,21,24,26-tetrahydroxy-13-(c-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid)

3D MOL for NP0322177 ({[8,19-bis(4-bromobutyl)-10,21,24,26-tetrahydroxy-13-(c-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid)

3D SDF for NP0322177 ({[8,19-bis(4-bromobutyl)-10,21,24,26-tetrahydroxy-13-(c-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid)

3D-SDF for NP0322177 ({[8,19-bis(4-bromobutyl)-10,21,24,26-tetrahydroxy-13-(c-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid)

PDB for NP0322177 ({[8,19-bis(4-bromobutyl)-10,21,24,26-tetrahydroxy-13-(c-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid)

3D PDB for NP0322177 ({[8,19-bis(4-bromobutyl)-10,21,24,26-tetrahydroxy-13-(c-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid)

SMILES for NP0322177 ({[8,19-bis(4-bromobutyl)-10,21,24,26-tetrahydroxy-13-(c-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid)

INCHI for NP0322177 ({[8,19-bis(4-bromobutyl)-10,21,24,26-tetrahydroxy-13-(c-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid)

Structure for NP0322177 ({[8,19-bis(4-bromobutyl)-10,21,24,26-tetrahydroxy-13-(c-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid)

3D Structure for NP0322177 ({[8,19-bis(4-bromobutyl)-10,21,24,26-tetrahydroxy-13-(c-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid)