NP-MRD: Showing NP-Card for psammaplysin K dimethoxy acetal (NP0037137)

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Record Information

Version

2.0

Created at

2021-06-20 20:07:48 UTC

Updated at

2021-06-30 00:09:10 UTC

NP-MRD ID

NP0037137

Secondary Accession Numbers

None

Natural Product Identification

Common Name

psammaplysin K dimethoxy acetal

Provided By

JEOL Database JEOL Logo

Description

(4S,5S)-N-[3-[2,6-Dibromo-4-(dimethoxymethyl)phenoxy]propyl]-4alpha-hydroxy-8,10-dibromo-9-methoxy-1,6-dioxa-2-azaspiro[4.6]Undeca-2,7,9-triene-3-carboxamide belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). psammaplysin K dimethoxy acetal is found in Aplysinella strongylata. psammaplysin K dimethoxy acetal was first documented in 2012 (Mudianta, I. W., et al.). Based on a literature review very few articles have been published on (4S,5S)-N-[3-[2,6-Dibromo-4-(dimethoxymethyl)phenoxy]propyl]-4alpha-hydroxy-8,10-dibromo-9-methoxy-1,6-dioxa-2-azaspiro[4.6]Undeca-2,7,9-triene-3-carboxamide.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122073D          

 60 62  0  0  0  0            999 V2000
    2.4818   -3.3669   -1.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9817   -3.8370   -0.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2493   -4.6772    1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1422   -4.5661    2.0964 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7540   -3.3376    1.8872 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.0903   -2.3526    1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9584   -3.5722    2.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8556    2.3713   -2.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202122073D          

 60 62  0  0  0  0            999 V2000
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    2.9817   -3.8370   -0.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5725    3.2148   -4.1092 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8556    2.3713   -2.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010    1.9348   -1.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1704    1.6707   -2.1428 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3066    0.2506   -2.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378   -0.1357   -2.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654    2.1996   -1.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2585    3.5788   -1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560    1.7244   -0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012    1.9486   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407    1.6744    1.4086 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132   -3.1267    0.4696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4906   -4.3165   -0.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647   -3.5134   -2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395   -2.3001   -1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6003   -3.9380   -1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814   -4.5483    3.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938   -5.4613    2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804   -0.7955    2.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3980   -0.9101    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2603    2.5360   -3.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729    2.1069   -3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3237    0.1438   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3417    4.1748   -1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8101    1.3865    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496   -2.3926   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9409   -4.0646   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0
 10 11  1  0  0  0  0
 35 14  1  0  0  0  0
  3  2  1  0  0  0  0
 14 13  2  0  0  0  0
  2  1  1  0  0  0  0
 13 12  1  0  0  0  0
  4  5  1  0  0  0  0
  7 12  1  1  0  0  0
 35 36  1  0  0  0  0
 20 21  1  0  0  0  0
 15 16  2  0  0  0  0
  7 35  1  0  0  0  0
 21 22  1  0  0  0  0
 10  9  2  0  0  0  0
 22 33  2  0  0  0  0
 15 17  1  0  0  0  0
 33 32  1  0  0  0  0
  9  8  1  0  0  0  0
 32 26  2  0  0  0  0
 18 19  1  0  0  0  0
 26 25  1  0  0  0  0
 10  3  1  0  0  0  0
 25 23  2  0  0  0  0
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  7  8  1  0  0  0  0
 23 24  1  0  0  0  0
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  3  4  2  0  0  0  0
 26 27  1  0  0  0  0
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  7  6  1  0  0  0  0
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  4  6  1  0  0  0  0
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 29 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037137

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C(=NO[C@]11OC([H])=C(Br)C(OC([H])([H])[H])=C(Br)C1([H])[H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])OC1=C(Br)C([H])=C(C([H])=C1Br)C([H])(OC([H])([H])[H])OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H24Br4N2O8/c1-31-17-14(25)9-22(35-10-15(17)26)19(29)16(28-36-22)20(30)27-5-4-6-34-18-12(23)7-11(8-13(18)24)21(32-2)33-3/h7-8,10,19,21,29H,4-6,9H2,1-3H3,(H,27,30)/t19-,22-/m0/s1

> <INCHI_KEY>
RNWIIVKVULVXII-UGKGYDQZSA-N

> <FORMULA>
C22H24Br4N2O8

> <MOLECULAR_WEIGHT>
764.056

> <EXACT_MASS>
759.826618

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
57.33525540568567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,5S)-8,10-dibromo-N-{3-[2,6-dibromo-4-(dimethoxymethyl)phenoxy]propyl}-4-hydroxy-9-methoxy-1,6-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
4.174191326666667

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.527454867090459

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.73621326484119

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5570670365569632

> <JCHEM_POLAR_SURFACE_AREA>
117.07000000000001

> <JCHEM_REFRACTIVITY>
145.75260000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5S)-8,10-dibromo-N-{3-[2,6-dibromo-4-(dimethoxymethyl)phenoxy]propyl}-4-hydroxy-9-methoxy-1,6-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 60 62  0  0  0  0  0  0  0  0999 V2000
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   -0.7540   -3.3376    1.8872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1607   -2.1266    2.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106   -1.7581    2.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903   -2.3526    1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447   -1.4174    1.2840 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9584   -3.5722    2.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241   -2.8369    2.1013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6373   -2.5953    0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520   -1.8180   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509   -1.9963   -1.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0652    0.0500   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3410    1.3905   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1125    1.3388   -1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845    2.5695   -1.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456    2.3593   -1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049    2.5929   -2.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5725    3.2148   -4.1092 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8556    2.3713   -2.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010    1.9348   -1.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1704    1.6707   -2.1428 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3066    0.2506   -2.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378   -0.1357   -2.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654    2.1996   -1.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2585    3.5788   -1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560    1.7244   -0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012    1.9486   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407    1.6744    1.4086 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132   -3.1267    0.4696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4906   -4.3165   -0.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3980   -0.9101    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2644   -0.3573   -1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0240    0.1865    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523    1.7343    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0289    2.1504   -0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4258    1.2366   -2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832    0.4799   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603    2.5360   -3.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729    2.1069   -3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3237    0.1438   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9603    0.3129   -3.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6624   -1.2233   -2.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8435    3.7334   -2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417    4.1748   -1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8101    1.3865    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496   -2.3926   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9409   -4.0646   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 10 11  1  0
 35 14  1  0
  3  2  1  0
 14 13  2  0
  2  1  1  0
 13 12  1  0
  4  5  1  0
  7 12  1  1
 35 36  1  0
 20 21  1  0
 15 16  2  0
  7 35  1  0
 21 22  1  0
 10  9  2  0
 22 33  2  0
 15 17  1  0
 33 32  1  0
  9  8  1  0
 32 26  2  0
 18 19  1  0
 26 25  1  0
 10  3  1  0
 25 23  2  0
 23 22  1  0
  7  8  1  0
 23 24  1  0
 33 34  1  0
  3  4  2  0
 26 27  1  0
 19 20  1  0
 27 28  1  0
  7  6  1  0
 27 30  1  0
  4  6  1  0
 28 29  1  0
 14 15  1  0
 30 31  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
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 35 59  1  6
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  6 40  1  0
  6 41  1  0
  1 37  1  0
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 36 60  1  0
 32 58  1  0
 25 50  1  0
 27 51  1  6
 29 52  1  0
 29 53  1  0
 29 54  1  0
 31 55  1  0
 31 56  1  0
 31 57  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.482  -3.367  -1.560  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.982  -3.837  -0.306  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.039  -3.653   0.700  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.249  -4.677   1.081  0.00  0.00           C+0
HETATM    5 Br   UNK     0       1.395  -6.393   0.311  0.00  0.00          Br+0
HETATM    6  C   UNK     0       0.142  -4.566   2.096  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.754  -3.338   1.887  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.161  -2.127   2.379  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.111  -1.758   2.076  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.090  -2.353   1.369  0.00  0.00           C+0
HETATM   11 Br   UNK     0       3.745  -1.417   1.284  0.00  0.00          Br+0
HETATM   12  O   UNK     0      -1.958  -3.572   2.687  0.00  0.00           O+0
HETATM   13  N   UNK     0      -3.024  -2.837   2.101  0.00  0.00           N+0
HETATM   14  C   UNK     0      -2.637  -2.595   0.890  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.452  -1.818  -0.098  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.251  -1.996  -1.290  0.00  0.00           O+0
HETATM   17  N   UNK     0      -4.315  -0.911   0.463  0.00  0.00           N+0
HETATM   18  C   UNK     0      -5.065   0.050  -0.319  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.341   1.391  -0.414  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.112   1.339  -1.321  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.385   2.570  -1.169  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.046   2.359  -1.398  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.505   2.593  -2.668  0.00  0.00           C+0
HETATM   24 Br   UNK     0      -1.573   3.215  -4.109  0.00  0.00          Br+0
HETATM   25  C   UNK     0       0.856   2.371  -2.909  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.701   1.935  -1.878  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.170   1.671  -2.143  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.307   0.251  -2.223  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.638  -0.136  -2.534  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.965   2.200  -1.083  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.258   3.579  -1.256  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.156   1.724  -0.601  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.201   1.949  -0.358  0.00  0.00           C+0
HETATM   34 Br   UNK     0      -0.841   1.674   1.409  0.00  0.00          Br+0
HETATM   35  C   UNK     0      -1.313  -3.127   0.470  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.491  -4.316  -0.288  0.00  0.00           O+0
HETATM   37  H   UNK     0       3.265  -3.513  -2.310  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.240  -2.300  -1.521  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.600  -3.938  -1.870  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.581  -4.548   3.103  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.494  -5.461   2.077  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.280  -0.796   2.555  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.398  -0.910   1.477  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.264  -0.357  -1.316  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.024   0.187   0.192  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.052   1.734   0.587  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.029   2.150  -0.805  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.426   1.237  -2.366  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.483   0.480  -1.068  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.260   2.536  -3.906  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.473   2.107  -3.104  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.324   0.144  -1.729  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.960   0.313  -3.479  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.662  -1.223  -2.642  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.855   3.912  -0.403  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.843   3.733  -2.168  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.342   4.175  -1.291  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.810   1.387   0.202  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.750  -2.393  -0.113  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.941  -4.065  -1.119  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    3    1                                                       
CONECT    3    2   10    4                                                  
CONECT    4    5    3    6                                                  
CONECT    5    4                                                            
CONECT    6    7    4   40   41                                             
CONECT    7   12   35    8    6                                             
CONECT    8    9    7                                                       
CONECT    9   10    8   42                                                  
CONECT   10   11    9    3                                                  
CONECT   11   10                                                            
CONECT   12   13    7                                                       
CONECT   13   14   12                                                       
CONECT   14   35   13   15                                                  
CONECT   15   16   17   14                                                  
CONECT   16   15                                                            
CONECT   17   18   15   43                                                  
CONECT   18   17   19   44   45                                             
CONECT   19   18   20   46   47                                             
CONECT   20   21   19   48   49                                             
CONECT   21   20   22                                                       
CONECT   22   21   33   23                                                  
CONECT   23   25   22   24                                                  
CONECT   24   23                                                            
CONECT   25   26   23   50                                                  
CONECT   26   32   25   27                                                  
CONECT   27   26   28   30   51                                             
CONECT   28   27   29                                                       
CONECT   29   28   52   53   54                                             
CONECT   30   27   31                                                       
CONECT   31   30   55   56   57                                             
CONECT   32   33   26   58                                                  
CONECT   33   22   32   34                                                  
CONECT   34   33                                                            
CONECT   35   14   36    7   59                                             
CONECT   36   35   60                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    9                                                            
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   19                                                            
CONECT   48   20                                                            
CONECT   49   20                                                            
CONECT   50   25                                                            
CONECT   51   27                                                            
CONECT   52   29                                                            
CONECT   53   29                                                            
CONECT   54   29                                                            
CONECT   55   31                                                            
CONECT   56   31                                                            
CONECT   57   31                                                            
CONECT   58   32                                                            
CONECT   59   35                                                            
CONECT   60   36                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

RDKit          3D

60 62  0  0  0  0  0  0  0  0999 V2000
    2.4818   -3.3669   -1.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9817   -3.8370   -0.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392   -3.6531    0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493   -4.6772    1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948   -6.3927    0.3111 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1422   -4.5661    2.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7540   -3.3376    1.8872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1607   -2.1266    2.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106   -1.7581    2.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903   -2.3526    1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447   -1.4174    1.2840 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9584   -3.5722    2.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241   -2.8369    2.1013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6373   -2.5953    0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520   -1.8180   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509   -1.9963   -1.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3154   -0.9111    0.4629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0652    0.0500   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3410    1.3905   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1125    1.3388   -1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845    2.5695   -1.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456    2.3593   -1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049    2.5929   -2.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5725    3.2148   -4.1092 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8556    2.3713   -2.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010    1.9348   -1.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1704    1.6707   -2.1428 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3066    0.2506   -2.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378   -0.1357   -2.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654    2.1996   -1.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2585    3.5788   -1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560    1.7244   -0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012    1.9486   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407    1.6744    1.4086 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132   -3.1267    0.4696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4906   -4.3165   -0.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647   -3.5134   -2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395   -2.3001   -1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6003   -3.9380   -1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814   -4.5483    3.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938   -5.4613    2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804   -0.7955    2.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3980   -0.9101    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2644   -0.3573   -1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0240    0.1865    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523    1.7343    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0289    2.1504   -0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4258    1.2366   -2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832    0.4799   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603    2.5360   -3.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729    2.1069   -3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3237    0.1438   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9603    0.3129   -3.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6624   -1.2233   -2.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    3.9117   -0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    3.7334   -2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417    4.1748   -1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8101    1.3865    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496   -2.3926   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9409   -4.0646   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 10 11  1  0
 35 14  1  0
  3  2  1  0
 14 13  2  0
  2  1  1  0
 13 12  1  0
  4  5  1  0
  7 12  1  1
 35 36  1  0
 20 21  1  0
 15 16  2  0
  7 35  1  0
 21 22  1  0
 10  9  2  0
 22 33  2  0
 15 17  1  0
 33 32  1  0
  9  8  1  0
 32 26  2  0
 18 19  1  0
 26 25  1  0
 10  3  1  0
 25 23  2  0
 23 22  1  0
  7  8  1  0
 23 24  1  0
 33 34  1  0
  3  4  2  0
 26 27  1  0
 19 20  1  0
 27 28  1  0
  7  6  1  0
 27 30  1  0
  4  6  1  0
 28 29  1  0
 14 15  1  0
 30 31  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 35 59  1  6
  9 42  1  0
  6 40  1  0
  6 41  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 36 60  1  0
 32 58  1  0
 25 50  1  0
 27 51  1  6
 29 52  1  0
 29 53  1  0
 29 54  1  0
 31 55  1  0
 31 56  1  0
 31 57  1  0
M  END

View in JSmol

Synonyms

Value	Source
(4S,5S)-N-[3-[2,6-Dibromo-4-(dimethoxymethyl)phenoxy]propyl]-4a-hydroxy-8,10-dibromo-9-methoxy-1,6-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide	Generator
(4S,5S)-N-[3-[2,6-Dibromo-4-(dimethoxymethyl)phenoxy]propyl]-4α-hydroxy-8,10-dibromo-9-methoxy-1,6-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide	Generator

Chemical Formula

C₂₂H₂₄Br₄N₂O₈

Average Mass

764.0560 Da

Monoisotopic Mass

759.82662 Da

IUPAC Name

(4S,5S)-8,10-dibromo-N-{3-[2,6-dibromo-4-(dimethoxymethyl)phenoxy]propyl}-4-hydroxy-9-methoxy-1,6-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide

Traditional Name

(4S,5S)-8,10-dibromo-N-{3-[2,6-dibromo-4-(dimethoxymethyl)phenoxy]propyl}-4-hydroxy-9-methoxy-1,6-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C(=NO[C@]11OC([H])=C(Br)C(OC([H])([H])[H])=C(Br)C1([H])[H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])OC1=C(Br)C([H])=C(C([H])=C1Br)C([H])(OC([H])([H])[H])OC([H])([H])[H]

InChI Identifier

InChI=1S/C22H24Br4N2O8/c1-31-17-14(25)9-22(35-10-15(17)26)19(29)16(28-36-22)20(30)27-5-4-6-34-18-12(23)7-11(8-13(18)24)21(32-2)33-3/h7-8,10,19,21,29H,4-6,9H2,1-3H3,(H,27,30)/t19-,22-/m0/s1

InChI Key

RNWIIVKVULVXII-UGKGYDQZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aplysinella strongylata	JEOL database	Mudianta, I. W., et al, J. Nat. Prod. 75, 2132 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzylethers

Direct Parent

Benzylethers

Alternative Parents

Substituents

Benzylether
Phenoxy compound
Phenol ether
Halobenzene
Alkyl aryl ether
Bromobenzene
Aryl bromide
Aryl halide
Isoxazoline
Carboxamide group
Oxime ether
Secondary alcohol
Secondary carboxylic acid amide
Vinyl bromide
Vinyl halide
Organoheterocyclic compound
Haloalkene
Bromoalkene
Azacycle
Carboxylic acid derivative
Ether
Oxacycle
Acetal
Organic nitrogen compound
Organohalogen compound
Organobromide
Organonitrogen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
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	4.41	ALOGPS
logP	4.17	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	11.74	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	117.07 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	145.75 m³·mol⁻¹	ChemAxon
Polarizability	57.34 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	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

29215390

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102313585

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mudianta, I. W., et al. (2012). Mudianta, I. W., et al, J. Nat. Prod. 75, 2132 (2012). J. Nat. Prod..

Showing NP-Card for psammaplysin K dimethoxy acetal (NP0037137)

MOL for NP0037137 (psammaplysin K dimethoxy acetal)

3D MOL for NP0037137 (psammaplysin K dimethoxy acetal)

3D SDF for NP0037137 (psammaplysin K dimethoxy acetal)

3D-SDF for NP0037137 (psammaplysin K dimethoxy acetal)

PDB for NP0037137 (psammaplysin K dimethoxy acetal)

3D PDB for NP0037137 (psammaplysin K dimethoxy acetal)

SMILES for NP0037137 (psammaplysin K dimethoxy acetal)

INCHI for NP0037137 (psammaplysin K dimethoxy acetal)

Structure for NP0037137 (psammaplysin K dimethoxy acetal)

3D Structure for NP0037137 (psammaplysin K dimethoxy acetal)