NP-MRD: Showing NP-Card for (5s,10r)-7,9-dibromo-n-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide (NP0209814)

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Record Information

Version

2.0

Created at

2022-09-05 07:22:35 UTC

Updated at

2022-09-05 07:22:35 UTC

NP-MRD ID

NP0209814

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5s,10r)-7,9-dibromo-n-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide

Description

Hemifistularin 3 belongs to the class of organic compounds known as o-bromophenols. These are bromophenols carrying a iodine at the C2 position of the benzene ring. Based on a literature review very few articles have been published on Hemifistularin 3.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052209222D          

 30 32  0  0  1  0            999 V2000
   -5.5704    4.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7499    4.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4144    3.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939    3.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1090    4.0549    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583    2.6338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4379    2.5476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433    1.9664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5637    2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993    2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7198    2.8925    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363    1.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356   -0.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211    0.9744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066    0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    1.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512    0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657    0.9744    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1512   -0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657   -0.6756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -0.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -1.5006    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7223   -0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037    0.6388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558    1.2519    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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 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
 20 28  1  0  0  0  0
 13 29  2  0  0  0  0
 29 30  1  0  0  0  0
  8 30  1  1  0  0  0
M  END

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
   -7.7554    0.4474    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5250    1.0101   -0.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3907    0.1897   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5292    0.3703    0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8818    1.8047    1.9804 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3161   -0.4347    1.0008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2009    0.4341    1.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0895   -1.5331    0.0286 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0996   -1.6567   -1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1625   -0.8850   -1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4279   -1.1325   -2.5726 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810   -1.4132   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9008   -1.8832    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776   -1.5214    0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0923   -1.9551    1.9352 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1471   -0.6734    0.0220 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182   -0.3051    0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597    0.6168   -0.8061 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0122    0.0029   -2.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4348    0.9776   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4642    0.0783   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7230    0.4456   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1368   -0.8077   -0.4858 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.9826    1.6907    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2863    2.0116    0.6687 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9413    2.5722    0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2956    4.3036    1.2367 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6570    2.2273    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6884   -2.6441    1.3375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9317   -2.7540    0.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7074    0.2090    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5989    1.1068   -0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9105   -0.5222   -0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4056   -0.8198    2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5547    1.2886    1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9770   -2.4426   -1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318   -0.3927   -0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4999   -2.1635   -1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570   -0.3134   -0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1983   -1.1856    0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651    0.1536    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.5151   -0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0019   -0.9664   -1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2236   -0.9036   -1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5201    2.9038    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8549    2.9493    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8 12  1  0
 12 13  1  0
 13 29  2  0
 29 30  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  3  1  0
  8 30  1  1
 28 20  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 34  1  1
  7 35  1  0
 12 37  1  0
 12 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  6
 19 43  1  0
 21 44  1  0
 25 45  1  0
 28 46  1  0
  9 36  1  0
M  END


  Mrv1652309052209222D          

 30 32  0  0  1  0            999 V2000
   -5.5704    4.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7499    4.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4144    3.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939    3.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1090    4.0549    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583    2.6338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4379    2.5476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433    1.9664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5637    2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993    2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7198    2.8925    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363    1.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356   -0.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211    0.9744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066    0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    1.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512    0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657    0.9744    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1512   -0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657   -0.6756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -0.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -1.5006    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7223   -0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037    0.6388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558    1.2519    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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 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
 20 28  1  0  0  0  0
 13 29  2  0  0  0  0
 29 30  1  0  0  0  0
  8 30  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0209814

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCC(O)C2=CC(Br)=C(O)C(Br)=C2)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C18H16Br4N2O6/c1-29-15-10(21)4-18(16(27)13(15)22)5-11(24-30-18)17(28)23-6-12(25)7-2-8(19)14(26)9(20)3-7/h2-4,12,16,25-27H,5-6H2,1H3,(H,23,28)/t12?,16-,18+/m0/s1

> <INCHI_KEY>
CEOWCDRCPWSIPW-IQHYPMEHSA-N

> <FORMULA>
C18H16Br4N2O6

> <MOLECULAR_WEIGHT>
675.95

> <EXACT_MASS>
671.774188

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
49.20118552272746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,10R)-7,9-dibromo-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide

> <JCHEM_LOGP>
2.617497608666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.933829437580224

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.722964297606153

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6698627028384768

> <JCHEM_POLAR_SURFACE_AREA>
120.61000000000001

> <JCHEM_REFRACTIVITY>
124.8569

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(5S,10R)-7,9-dibromo-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide

> <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     -10.398   8.052   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.867   7.891   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -8.240   6.484   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.709   6.323   0.000  0.00  0.00           C+0
HETATM    5 Br   UNK     0      -5.803   7.569   0.000  0.00  0.00          Br+0
HETATM    6  C   UNK     0      -6.082   4.916   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.551   4.755   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.987   3.671   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.519   3.832   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.145   5.238   0.000  0.00  0.00           C+0
HETATM   11 Br   UNK     0     -10.677   5.399   0.000  0.00  0.00          Br+0
HETATM   12  C   UNK     0      -5.481   3.350   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.320   1.819   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.986   1.049   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.986  -0.491   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -2.653   1.819   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -1.319   1.049   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.015   1.819   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.015   3.359   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.348   1.049   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.682   1.819   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.016   1.049   0.000  0.00  0.00           C+0
HETATM   23 Br   UNK     0       5.349   1.819   0.000  0.00  0.00          Br+0
HETATM   24  C   UNK     0       4.016  -0.491   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.349  -1.261   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.682  -1.261   0.000  0.00  0.00           C+0
HETATM   27 Br   UNK     0       2.682  -2.801   0.000  0.00  0.00          Br+0
HETATM   28  C   UNK     0       1.348  -0.491   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -6.727   1.192   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0      -7.757   2.337   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12   30                                             
CONECT    9    8   10                                                       
CONECT   10    9    3   11                                                  
CONECT   11   10                                                            
CONECT   12    8   13                                                       
CONECT   13   12   14   29                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   20                                                       
CONECT   29   13   30                                                       
CONECT   30   29    8                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₁₆Br₄N₂O₆

Average Mass

675.9500 Da

Monoisotopic Mass

671.77419 Da

IUPAC Name

(5S,10R)-7,9-dibromo-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide

Traditional Name

(5S,10R)-7,9-dibromo-N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide

CAS Registry Number

Not Available

SMILES

COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCC(O)C2=CC(Br)=C(O)C(Br)=C2)C=C1Br

InChI Identifier

InChI=1S/C18H16Br4N2O6/c1-29-15-10(21)4-18(16(27)13(15)22)5-11(24-30-18)17(28)23-6-12(25)7-2-8(19)14(26)9(20)3-7/h2-4,12,16,25-27H,5-6H2,1H3,(H,23,28)/t12?,16-,18+/m0/s1

InChI Key

CEOWCDRCPWSIPW-IQHYPMEHSA-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 o-bromophenols. These are bromophenols carrying a iodine at the C2 position of the benzene ring.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

2-bromophenol
Bromobenzene
Halobenzene
Aryl bromide
Aryl halide
Monocyclic benzene moiety
Isoxazoline
Bromohydrin
Carboxamide group
Halohydrin
Oxime ether
Secondary alcohol
Secondary carboxylic acid amide
Oxacycle
Azacycle
Carboxylic acid derivative
Bromoalkene
Haloalkene
Organoheterocyclic compound
Vinyl halide
Vinyl bromide
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic alcohol
Organohalogen compound
Organobromide
Organonitrogen compound
Organooxygen compound
Alcohol
Carbonyl group
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	2.62	ChemAxon
pKa (Strongest Acidic)	6.72	ChemAxon
pKa (Strongest Basic)	-0.67	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	120.61 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	124.86 m³·mol⁻¹	ChemAxon
Polarizability	49.2 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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

8208031

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10032461

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (5s,10r)-7,9-dibromo-n-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide (NP0209814)

MOL for NP0209814 ((5s,10r)-7,9-dibromo-n-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

3D MOL for NP0209814 ((5s,10r)-7,9-dibromo-n-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

3D SDF for NP0209814 ((5s,10r)-7,9-dibromo-n-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

3D-SDF for NP0209814 ((5s,10r)-7,9-dibromo-n-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

PDB for NP0209814 ((5s,10r)-7,9-dibromo-n-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

3D PDB for NP0209814 ((5s,10r)-7,9-dibromo-n-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

SMILES for NP0209814 ((5s,10r)-7,9-dibromo-n-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

INCHI for NP0209814 ((5s,10r)-7,9-dibromo-n-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

Structure for NP0209814 ((5s,10r)-7,9-dibromo-n-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)

3D Structure for NP0209814 ((5s,10r)-7,9-dibromo-n-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)