NP-MRD: Showing NP-Card for N-[3-bromo-2-(2,3-dibromo-4,5-dihydroxybenzyl)-4,5-dihydroxybenzyl]methyl+ (NP0028122)

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Record Information

Version

1.0

Created at

2021-06-19 20:05:43 UTC

Updated at

2021-06-29 23:54:41 UTC

NP-MRD ID

NP0028122

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-[3-bromo-2-(2,3-dibromo-4,5-dihydroxybenzyl)-4,5-dihydroxybenzyl]methyl+

Provided By

JEOL Database JEOL Logo

Description

N-[3-bromo-2-(2,3-dibromo-4,5-dihydroxybenzyl)-4,5-dihydroxybenzyl]methyl+ is found in Rhodomela confervoides. It was first documented in 2005 (Zhao, J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122053D          

 49 51  0  0  0  0            999 V2000
   -0.0642    2.8007    5.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590    2.2579    3.6903 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    2.5190    2.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974    3.1771    3.2453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163    1.9052    1.5151 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0102    2.8944    0.5993 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1442    3.6185   -0.1189 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2736    2.6200   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906    2.6974   -0.7712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653    1.6366    0.8209 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    0.6198    1.2493 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3467   -0.7834    1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931   -1.3990    2.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435   -2.6686    2.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073   -3.2352    3.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285   -3.3580    1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6645   -4.6079    1.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703   -2.7768   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493   -3.7869   -1.7212 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -1.4790   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7143   -0.8352   -1.4131 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6701   -0.1477   -2.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3319   -0.0346   -1.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6049    0.6161   -2.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911    0.7165   -2.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507    1.1704   -3.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496    1.7973   -4.5755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648    1.0789   -4.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    1.8665   -6.0203 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0289    0.4206   -3.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394    0.2857   -4.1517 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8001    2.3827    5.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695    2.5227    5.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045    3.8928    4.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    0.9734    1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945    2.3519   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537    3.5903    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721    3.8824   -1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577    4.5128    0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744    0.8369    2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8476    0.7058    0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641   -0.8888    3.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695   -4.1154    3.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492   -4.9555    0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215   -1.6092   -2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018   -0.1095   -1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -0.4406   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698    1.1836   -2.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486    2.1344   -5.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  2  0  0  0  0
 12 20  1  0  0  0  0
  3  2  1  0  0  0  0
  7  6  1  0  0  0  0
 28 26  2  0  0  0  0
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 16 14  2  0  0  0  0
 12 11  1  0  0  0  0
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  3  4  2  0  0  0  0
 14 15  1  0  0  0  0
 14 13  1  0  0  0  0
 16 17  1  0  0  0  0
  8  7  1  0  0  0  0
 18 19  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  5 35  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
 13 42  1  0  0  0  0
 23 47  1  0  0  0  0
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 21 46  1  0  0  0  0
 25 48  1  0  0  0  0
 27 49  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 15 43  1  0  0  0  0
 17 44  1  0  0  0  0
M  END

     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
   -0.0642    2.8007    5.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590    2.2579    3.6903 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    2.5190    2.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974    3.1771    3.2453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163    1.9052    1.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    2.8944    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442    3.6185   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2736    2.6200   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906    2.6974   -0.7712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653    1.6366    0.8209 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    0.6198    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467   -0.7834    1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931   -1.3990    2.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435   -2.6686    2.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073   -3.2352    3.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285   -3.3580    1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6645   -4.6079    1.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703   -2.7768   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493   -3.7869   -1.7212 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -1.4790   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7143   -0.8352   -1.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701   -0.1477   -2.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3319   -0.0346   -1.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6049    0.6161   -2.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911    0.7165   -2.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507    1.1704   -3.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496    1.7973   -4.5755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648    1.0789   -4.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    1.8665   -6.0203 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0289    0.4206   -3.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394    0.2857   -4.1517 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8001    2.3827    5.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695    2.5227    5.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5945    2.3519   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537    3.5903    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721    3.8824   -1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577    4.5128    0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744    0.8369    2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8476    0.7058    0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192122053D          

 49 51  0  0  0  0            999 V2000
   -0.0642    2.8007    5.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590    2.2579    3.6903 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    2.5190    2.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974    3.1771    3.2453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163    1.9052    1.5151 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0102    2.8944    0.5993 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1442    3.6185   -0.1189 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2736    2.6200   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906    2.6974   -0.7712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653    1.6366    0.8209 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    0.6198    1.2493 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3467   -0.7834    1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3435   -2.6686    2.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073   -3.2352    3.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285   -3.3580    1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6645   -4.6079    1.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703   -2.7768   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493   -3.7869   -1.7212 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -1.4790   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5018   -0.1095   -1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -0.4406   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
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 24 25  1  0  0  0  0
  5  3  1  0  0  0  0
 26 27  1  0  0  0  0
 18 16  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 21 20  1  0  0  0  0
 16 14  2  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
  3  4  2  0  0  0  0
 14 15  1  0  0  0  0
 14 13  1  0  0  0  0
 16 17  1  0  0  0  0
  8  7  1  0  0  0  0
 18 19  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  5 35  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
 13 42  1  0  0  0  0
 23 47  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 25 48  1  0  0  0  0
 27 49  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 15 43  1  0  0  0  0
 17 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028122

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C(Br)C(Br)=C1O[H])C([H])([H])C1=C(Br)C(O[H])=C(O[H])C([H])=C1C([H])([H])N1C(=O)C([H])([H])C([H])([H])[C@]1([H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H18Br3NO7/c1-31-20(30)11-2-3-14(27)24(11)7-9-6-13(26)18(28)16(22)10(9)4-8-5-12(25)19(29)17(23)15(8)21/h5-6,11,25-26,28-29H,2-4,7H2,1H3/t11-/m1/s1

> <INCHI_KEY>
JTKHRHBOOCMXFM-LLVKDONJSA-N

> <FORMULA>
C20H18Br3NO7

> <MOLECULAR_WEIGHT>
624.076

> <EXACT_MASS>
620.863341

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
47.89720907906248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R)-1-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)-5-oxopyrrolidine-2-carboxylate

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
4.388164153

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.368690536776702

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.643187132588232

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0288775478155645

> <JCHEM_POLAR_SURFACE_AREA>
127.53000000000002

> <JCHEM_REFRACTIVITY>
122.8954

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R)-1-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)-5-oxopyrrolidine-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
   -0.0642    2.8007    5.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590    2.2579    3.6903 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    2.5190    2.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974    3.1771    3.2453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163    1.9052    1.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    2.8944    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442    3.6185   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2736    2.6200   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906    2.6974   -0.7712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653    1.6366    0.8209 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    0.6198    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467   -0.7834    1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931   -1.3990    2.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435   -2.6686    2.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073   -3.2352    3.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285   -3.3580    1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6645   -4.6079    1.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703   -2.7768   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493   -3.7869   -1.7212 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -1.4790   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7143   -0.8352   -1.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701   -0.1477   -2.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3319   -0.0346   -1.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6049    0.6161   -2.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911    0.7165   -2.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507    1.1704   -3.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496    1.7973   -4.5755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648    1.0789   -4.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    1.8665   -6.0203 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0289    0.4206   -3.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394    0.2857   -4.1517 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8001    2.3827    5.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695    2.5227    5.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045    3.8928    4.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    0.9734    1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945    2.3519   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537    3.5903    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721    3.8824   -1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577    4.5128    0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744    0.8369    2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8476    0.7058    0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641   -0.8888    3.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695   -4.1154    3.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492   -4.9555    0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215   -1.6092   -2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018   -0.1095   -1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -0.4406   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698    1.1836   -2.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486    2.1344   -5.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  2  0
 12 20  1  0
  3  2  1  0
  7  6  1  0
 28 26  2  0
  8  9  2  0
 26 24  1  0
  6  5  1  0
 24 23  2  0
  2  1  1  0
 23 22  1  0
  5 10  1  0
 22 30  2  0
 30 28  1  0
 10  8  1  0
 22 21  1  0
 20 18  2  0
 24 25  1  0
  5  3  1  0
 26 27  1  0
 18 16  1  0
 28 29  1  0
 30 31  1  0
 21 20  1  0
 16 14  2  0
 12 11  1  0
 11 10  1  0
  3  4  2  0
 14 15  1  0
 14 13  1  0
 16 17  1  0
  8  7  1  0
 18 19  1  0
  7 38  1  0
  7 39  1  0
  6 36  1  0
  6 37  1  0
  5 35  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 13 42  1  0
 23 47  1  0
 21 45  1  0
 21 46  1  0
 25 48  1  0
 27 49  1  0
 11 40  1  0
 11 41  1  0
 15 43  1  0
 17 44  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.064   2.801   5.008  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.159   2.258   3.690  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.924   2.519   2.903  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.897   3.177   3.245  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.716   1.905   1.515  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.010   2.894   0.599  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.144   3.619  -0.119  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.274   2.620  -0.102  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.291   2.697  -0.771  0.00  0.00           O+0
HETATM   10  N   UNK     0       1.965   1.637   0.821  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.907   0.620   1.249  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.347  -0.783   1.127  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.893  -1.399   2.311  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.343  -2.669   2.274  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.907  -3.235   3.437  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.228  -3.358   1.076  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.665  -4.608   1.138  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.670  -2.777  -0.116  0.00  0.00           C+0
HETATM   19 Br   UNK     0       1.449  -3.787  -1.721  0.00  0.00          Br+0
HETATM   20  C   UNK     0       2.241  -1.479  -0.114  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.714  -0.835  -1.413  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.670  -0.148  -2.285  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.332  -0.035  -1.863  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.605   0.616  -2.651  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.891   0.717  -2.202  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.251   1.170  -3.873  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.250   1.797  -4.575  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.065   1.079  -4.330  0.00  0.00           C+0
HETATM   29 Br   UNK     0       1.466   1.867  -6.020  0.00  0.00          Br+0
HETATM   30  C   UNK     0       2.029   0.421  -3.538  0.00  0.00           C+0
HETATM   31 Br   UNK     0       3.839   0.286  -4.152  0.00  0.00          Br+0
HETATM   32  H   UNK     0       0.800   2.383   5.534  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.970   2.523   5.555  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.005   3.893   4.969  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.150   0.973   1.612  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.595   2.352  -0.136  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.654   3.590   1.122  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.872   3.882  -1.144  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.458   4.513   0.428  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.174   0.837   2.291  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.848   0.706   0.696  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.964  -0.889   3.269  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.570  -4.115   3.174  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.649  -4.955   0.225  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.221  -1.609  -2.002  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.502  -0.110  -1.190  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.003  -0.441  -0.912  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.370   1.184  -2.918  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.849   2.134  -5.400  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    3    1                                                       
CONECT    3    2    5    4                                                  
CONECT    4    3                                                            
CONECT    5    6   10    3   35                                             
CONECT    6    7    5   36   37                                             
CONECT    7    6    8   38   39                                             
CONECT    8    9   10    7                                                  
CONECT    9    8                                                            
CONECT   10    5    8   11                                                  
CONECT   11   12   10   40   41                                             
CONECT   12   13   20   11                                                  
CONECT   13   12   14   42                                                  
CONECT   14   16   15   13                                                  
CONECT   15   14   43                                                       
CONECT   16   18   14   17                                                  
CONECT   17   16   44                                                       
CONECT   18   20   16   19                                                  
CONECT   19   18                                                            
CONECT   20   12   18   21                                                  
CONECT   21   22   20   45   46                                             
CONECT   22   23   30   21                                                  
CONECT   23   24   22   47                                                  
CONECT   24   26   23   25                                                  
CONECT   25   24   48                                                       
CONECT   26   28   24   27                                                  
CONECT   27   26   49                                                       
CONECT   28   26   30   29                                                  
CONECT   29   28                                                            
CONECT   30   22   28   31                                                  
CONECT   31   30                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    5                                                            
CONECT   36    6                                                            
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39    7                                                            
CONECT   40   11                                                            
CONECT   41   11                                                            
CONECT   42   13                                                            
CONECT   43   15                                                            
CONECT   44   17                                                            
CONECT   45   21                                                            
CONECT   46   21                                                            
CONECT   47   23                                                            
CONECT   48   25                                                            
CONECT   49   27                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  102    0
END

RDKit          3D

49 51  0  0  0  0  0  0  0  0999 V2000
   -0.0642    2.8007    5.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590    2.2579    3.6903 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    2.5190    2.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974    3.1771    3.2453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163    1.9052    1.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    2.8944    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442    3.6185   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2736    2.6200   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906    2.6974   -0.7712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653    1.6366    0.8209 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    0.6198    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467   -0.7834    1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931   -1.3990    2.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435   -2.6686    2.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073   -3.2352    3.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285   -3.3580    1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6645   -4.6079    1.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703   -2.7768   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493   -3.7869   -1.7212 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -1.4790   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7143   -0.8352   -1.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701   -0.1477   -2.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3319   -0.0346   -1.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6049    0.6161   -2.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911    0.7165   -2.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507    1.1704   -3.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496    1.7973   -4.5755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648    1.0789   -4.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    1.8665   -6.0203 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0289    0.4206   -3.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394    0.2857   -4.1517 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8001    2.3827    5.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695    2.5227    5.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045    3.8928    4.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    0.9734    1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945    2.3519   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537    3.5903    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721    3.8824   -1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577    4.5128    0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744    0.8369    2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8476    0.7058    0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641   -0.8888    3.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695   -4.1154    3.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492   -4.9555    0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215   -1.6092   -2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018   -0.1095   -1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -0.4406   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698    1.1836   -2.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486    2.1344   -5.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  2  0
 12 20  1  0
  3  2  1  0
  7  6  1  0
 28 26  2  0
  8  9  2  0
 26 24  1  0
  6  5  1  0
 24 23  2  0
  2  1  1  0
 23 22  1  0
  5 10  1  0
 22 30  2  0
 30 28  1  0
 10  8  1  0
 22 21  1  0
 20 18  2  0
 24 25  1  0
  5  3  1  0
 26 27  1  0
 18 16  1  0
 28 29  1  0
 30 31  1  0
 21 20  1  0
 16 14  2  0
 12 11  1  0
 11 10  1  0
  3  4  2  0
 14 15  1  0
 14 13  1  0
 16 17  1  0
  8  7  1  0
 18 19  1  0
  7 38  1  0
  7 39  1  0
  6 36  1  0
  6 37  1  0
  5 35  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 13 42  1  0
 23 47  1  0
 21 45  1  0
 21 46  1  0
 25 48  1  0
 27 49  1  0
 11 40  1  0
 11 41  1  0
 15 43  1  0
 17 44  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₈Br₃NO₇

Average Mass

624.0760 Da

Monoisotopic Mass

620.86334 Da

IUPAC Name

methyl (2R)-1-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)-5-oxopyrrolidine-2-carboxylate

Traditional Name

methyl (2R)-1-({3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl}methyl)-5-oxopyrrolidine-2-carboxylate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C(Br)C(Br)=C1O[H])C([H])([H])C1=C(Br)C(O[H])=C(O[H])C([H])=C1C([H])([H])N1C(=O)C([H])([H])C([H])([H])[C@]1([H])C(=O)OC([H])([H])[H]

InChI Identifier

InChI=1S/C20H18Br3NO7/c1-31-20(30)11-2-3-14(27)24(11)7-9-6-13(26)18(28)16(22)10(9)4-8-5-12(25)19(29)17(23)15(8)21/h5-6,11,25-26,28-29H,2-4,7H2,1H3/t11-/m1/s1

InChI Key

JTKHRHBOOCMXFM-LLVKDONJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Rhodomela confervoides	JEOL database	Zhao, J., et al, J. Nat. Prod. 68, 691 (2005)

Chemical Taxonomy

Classification

Not classified

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	4.31	ALOGPS
logP	4.39	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.64	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	127.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	122.9 m³·mol⁻¹	ChemAxon
Polarizability	47.9 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

Not Available

References

General References

Zhao, J., et al. (2005). Zhao, J., et al, J. Nat. Prod. 68, 691 (2005). J. Nat. Prod..

Showing NP-Card for N-[3-bromo-2-(2,3-dibromo-4,5-dihydroxybenzyl)-4,5-dihydroxybenzyl]methyl+ (NP0028122)

MOL for NP0028122 (N-[3-bromo-2-(2,3-dibromo-4,5-dihydroxybenzyl)-4,5-dihydroxybenzyl]methyl+)

3D MOL for NP0028122 (N-[3-bromo-2-(2,3-dibromo-4,5-dihydroxybenzyl)-4,5-dihydroxybenzyl]methyl+)

3D SDF for NP0028122 (N-[3-bromo-2-(2,3-dibromo-4,5-dihydroxybenzyl)-4,5-dihydroxybenzyl]methyl+)

3D-SDF for NP0028122 (N-[3-bromo-2-(2,3-dibromo-4,5-dihydroxybenzyl)-4,5-dihydroxybenzyl]methyl+)

PDB for NP0028122 (N-[3-bromo-2-(2,3-dibromo-4,5-dihydroxybenzyl)-4,5-dihydroxybenzyl]methyl+)

3D PDB for NP0028122 (N-[3-bromo-2-(2,3-dibromo-4,5-dihydroxybenzyl)-4,5-dihydroxybenzyl]methyl+)

SMILES for NP0028122 (N-[3-bromo-2-(2,3-dibromo-4,5-dihydroxybenzyl)-4,5-dihydroxybenzyl]methyl+)

INCHI for NP0028122 (N-[3-bromo-2-(2,3-dibromo-4,5-dihydroxybenzyl)-4,5-dihydroxybenzyl]methyl+)

Structure for NP0028122 (N-[3-bromo-2-(2,3-dibromo-4,5-dihydroxybenzyl)-4,5-dihydroxybenzyl]methyl+)

3D Structure for NP0028122 (N-[3-bromo-2-(2,3-dibromo-4,5-dihydroxybenzyl)-4,5-dihydroxybenzyl]methyl+)