NP-MRD: Showing NP-Card for WSS2222 (NP0008111)

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Record Information

Version

2.0

Created at

2020-12-09 05:44:41 UTC

Updated at

2021-07-15 16:59:27 UTC

NP-MRD ID

NP0008111

Secondary Accession Numbers

None

Natural Product Identification

Common Name

WSS2222

Provided By

NPAtlas

Description

WSS2222 is found in Nonomuraea. Based on a literature review very few articles have been published on (3S,6S,9S,12S)-3-benzyl-9-[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxybutan-2-yl]-12-(propan-2-yl)-1,4,7,10-tetraazacyclododeca-1,4,7,10-tetraene-2,5,8,11-tetrol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106073D          

 75 76  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 75 76  0  0  0  0  0  0  0  0999 V2000
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 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 27 33  1  0
 33 34  1  0
 34 35  2  0
 34  5  1  0
 23 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  1
  4 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  1
  6 46  1  0
  9 47  1  1
 10 48  1  1
 11 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 16 56  1  1
 17 57  1  0
 17 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  0
 27 65  1  1
 28 66  1  1
 29 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  6
 31 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
M  END


  Mrv1652306242106073D          

 75 76  0  0  0  0            999 V2000
   -5.9605    0.5943    1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544    0.8147    0.0519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5554    0.6512    0.7752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5007    1.6843    1.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431    0.7521   -0.1382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2751    2.0269   -0.7974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491    2.8067   -1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143    3.7374   -1.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743    2.6470   -0.3642 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5967    4.0042    0.1662 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9269    3.9592    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553    5.0589   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162    2.2029   -1.3538 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023    1.2198   -1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2269    1.3880   -1.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454    0.0311   -0.3086 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7556   -0.1735    0.8470 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1572   -0.3061    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0334    0.7622    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3215    0.5618   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7645   -0.7135   -0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9124   -1.7998   -0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6262   -1.5690    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566   -1.1322   -1.1766 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635   -1.8425   -1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676   -2.3804   -2.5834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5628   -2.0028   -0.4765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5681   -3.4749   -0.0652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7631   -4.3965   -1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380   -3.7600    0.9622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5389   -5.2442    1.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170   -3.0799    2.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369   -1.6191   -1.0224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591   -0.3295   -1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9127   -0.0220   -2.2605 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9653   -0.0251   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4445    5.8014   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8029    0.1353    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203    0.6991    1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4853   -1.0621    1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058    1.7619    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0212    1.3638   -0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7810   -0.8951   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2906   -2.7686   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540   -2.4011    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6239   -1.4765   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171   -1.4413    0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3963   -3.7547    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -5.3341   -0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4531   -3.1616    2.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500   -2.4252   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 17  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 24  1  0  0  0  0
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 28 30  1  0  0  0  0
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 30 32  1  0  0  0  0
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 34  5  1  0  0  0  0
 23 18  1  0  0  0  0
  1 36  1  0  0  0  0
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 29 69  1  0  0  0  0
 30 70  1  6  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008111

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H40N4O5/c1-7-15(4)21-25(34)30-22(16(5)17(6)31)26(35)27-19(13-18-11-9-8-10-12-18)23(32)28-20(14(2)3)24(33)29-21/h8-12,14-17,19-22,31H,7,13H2,1-6H3,(H,27,35)(H,28,32)(H,29,33)(H,30,34)/t15-,16+,17+,19-,20-,21-,22-/m0/s1

> <INCHI_KEY>
ZWHILRBVKJAMNY-FELOTHHLSA-N

> <FORMULA>
C26H40N4O5

> <MOLECULAR_WEIGHT>
488.629

> <EXACT_MASS>
488.299870404

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
53.344701428048474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12S)-3-benzyl-9-[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxybutan-2-yl]-12-(propan-2-yl)-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetrone

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
1.6387578423333347

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.294028181805599

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.795380102384058

> <JCHEM_PKA_STRONGEST_BASIC>
-2.707042971495281

> <JCHEM_POLAR_SURFACE_AREA>
136.63000000000002

> <JCHEM_REFRACTIVITY>
131.64510000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S)-3-benzyl-9-[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxybutan-2-yl]-12-isopropyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 76  0  0  0  0  0  0  0  0999 V2000
   -5.9605    0.5943    1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544    0.8147    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5554    0.6512    0.7752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5007    1.6843    1.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431    0.7521   -0.1382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2751    2.0269   -0.7974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491    2.8067   -1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143    3.7374   -1.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743    2.6470   -0.3642 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5967    4.0042    0.1662 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9269    3.9592    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553    5.0589   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162    2.2029   -1.3538 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023    1.2198   -1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2269    1.3880   -1.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2850    5.6498   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0212    1.3638   -0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7810   -0.8951   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2906   -2.7686   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540   -2.4011    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5617   -5.6726    0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4531   -3.1616    2.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500   -2.4252   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
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 18 19  2  0
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 34  5  1  0
 23 18  1  0
  1 36  1  0
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 31 73  1  0
 32 74  1  0
 33 75  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.960   0.594   1.082  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.854   0.815   0.052  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.555   0.651   0.775  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.501   1.684   1.875  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.343   0.752  -0.138  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.275   2.027  -0.797  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.149   2.807  -1.049  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.214   3.737  -1.925  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.174   2.647  -0.364  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.597   4.004   0.166  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.927   3.959   0.881  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.655   5.059  -0.915  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.116   2.203  -1.354  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.102   1.220  -1.131  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.227   1.388  -1.663  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.845   0.031  -0.309  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.756  -0.174   0.847  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.157  -0.306   0.398  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.033   0.762   0.308  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.322   0.562  -0.122  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.765  -0.714  -0.472  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.912  -1.800  -0.392  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.626  -1.569   0.042  0.00  0.00           C+0
HETATM   24  N   UNK     0       1.757  -1.132  -1.177  0.00  0.00           N+0
HETATM   25  C   UNK     0       0.564  -1.843  -1.433  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.468  -2.380  -2.583  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.563  -2.003  -0.477  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.568  -3.475  -0.065  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.763  -4.396  -1.242  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.638  -3.760   0.962  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.539  -5.244   1.285  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.417  -3.080   2.155  0.00  0.00           O+0
HETATM   33  N   UNK     0      -1.837  -1.619  -1.022  0.00  0.00           N+0
HETATM   34  C   UNK     0      -2.359  -0.330  -1.158  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.913  -0.022  -2.260  0.00  0.00           O+0
HETATM   36  H   UNK     0      -6.802   0.030   0.620  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.576  -0.053   1.899  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.285   1.544   1.551  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.965  -0.025  -0.686  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.006   1.793  -0.416  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.566  -0.347   1.262  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.742   2.665   1.399  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.505   1.665   2.325  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.226   1.418   2.663  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.471   0.673   0.542  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.207   2.420  -1.135  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.107   1.968   0.498  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.204   4.346   0.883  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.076   2.996   1.409  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.785   4.110   0.194  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.984   4.813   1.609  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.953   4.669  -1.887  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.285   5.650  -0.948  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.444   5.801  -0.608  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.017   2.683  -2.306  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.803   0.135   0.123  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.720   0.699   1.545  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.485  -1.062   1.459  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.706   1.762   0.583  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.021   1.364  -0.203  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.781  -0.895  -0.816  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.291  -2.769  -0.671  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.954  -2.401   0.112  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.624  -1.476  -1.650  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.417  -1.441   0.454  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.396  -3.755   0.405  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.281  -5.334  -0.963  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.250  -3.893  -2.113  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.247  -4.714  -1.632  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.655  -3.567   0.618  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.562  -5.673   0.952  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.718  -5.430   2.381  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.322  -5.838   0.765  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.453  -3.162   2.368  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.450  -2.425  -1.363  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3   39   40                                             
CONECT    3    2    4    5   41                                             
CONECT    4    3   42   43   44                                             
CONECT    5    3    6   34   45                                             
CONECT    6    5    7   46                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13   47                                             
CONECT   10    9   11   12   48                                             
CONECT   11   10   49   50   51                                             
CONECT   12   10   52   53   54                                             
CONECT   13    9   14   55                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   24   56                                             
CONECT   17   16   18   57   58                                             
CONECT   18   17   19   23                                                  
CONECT   19   18   20   59                                                  
CONECT   20   19   21   60                                                  
CONECT   21   20   22   61                                                  
CONECT   22   21   23   62                                                  
CONECT   23   22   18   63                                                  
CONECT   24   16   25   64                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   33   65                                             
CONECT   28   27   29   30   66                                             
CONECT   29   28   67   68   69                                             
CONECT   30   28   31   32   70                                             
CONECT   31   30   71   72   73                                             
CONECT   32   30   74                                                       
CONECT   33   27   34   75                                                  
CONECT   34   33   35    5                                                  
CONECT   35   34                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    2                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  152    0
END

RDKit          3D

75 76  0  0  0  0  0  0  0  0999 V2000
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   -4.8544    0.8147    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5554    0.6512    0.7752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5007    1.6843    1.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431    0.7521   -0.1382 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.5967    4.0042    0.1662 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9269    3.9592    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553    5.0589   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5681   -3.4749   -0.0652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7631   -4.3965   -1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380   -3.7600    0.9622 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.4170   -3.0799    2.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9127   -0.0220   -2.2605 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0058    1.7927   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5655   -0.3465    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1066    1.9684    0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042    4.3456    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0763    2.9962    1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    4.1099    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840    4.8130    1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9528    4.6694   -1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850    5.6498   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    5.8014   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0172    2.6832   -2.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8029    0.1353    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203    0.6991    1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4853   -1.0621    1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058    1.7619    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0212    1.3638   -0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7810   -0.8951   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2906   -2.7686   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540   -2.4011    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6239   -1.4765   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171   -1.4413    0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3963   -3.7547    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -5.3341   -0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -3.8929   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2465   -4.7144   -1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6547   -3.5672    0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617   -5.6726    0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182   -5.4301    2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -5.8380    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531   -3.1616    2.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500   -2.4252   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
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 16 24  1  0
 24 25  1  0
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 25 27  1  0
 27 28  1  0
 28 29  1  0
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 30 32  1  0
 27 33  1  0
 33 34  1  0
 34 35  2  0
 34  5  1  0
 23 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  1
  4 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  1
  6 46  1  0
  9 47  1  1
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 32 74  1  0
 33 75  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₆H₄₀N₄O₅

Average Mass

488.6290 Da

Monoisotopic Mass

488.29987 Da

IUPAC Name

(3S,6S,9S,12S)-3-benzyl-9-[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxybutan-2-yl]-12-(propan-2-yl)-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetrone

Traditional Name

(3S,6S,9S,12S)-3-benzyl-9-[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxybutan-2-yl]-12-isopropyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetrone

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC1=O)[C@H](C)[C@@H](C)O)C(C)C

InChI Identifier

InChI=1S/C26H40N4O5/c1-7-15(4)21-25(34)30-22(16(5)17(6)31)26(35)27-19(13-18-11-9-8-10-12-18)23(32)28-20(14(2)3)24(33)29-21/h8-12,14-17,19-22,31H,7,13H2,1-6H3,(H,27,35)(H,28,32)(H,29,33)(H,30,34)/t15-,16+,17+,19-,20-,21-,22-/m0/s1

InChI Key

ZWHILRBVKJAMNY-FELOTHHLSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Nonomuraea	NPAtlas	19013063

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	1.29	ALOGPS
logP	1.64	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	10.8	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.63 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	131.65 m³·mol⁻¹	ChemAxon
Polarizability	53.34 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA012973

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24695824

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44572034

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for WSS2222 (NP0008111)

MOL for NP0008111 (WSS2222)

3D MOL for NP0008111 (WSS2222)

3D SDF for NP0008111 (WSS2222)

3D-SDF for NP0008111 (WSS2222)

PDB for NP0008111 (WSS2222)

3D PDB for NP0008111 (WSS2222)

SMILES for NP0008111 (WSS2222)

INCHI for NP0008111 (WSS2222)

Structure for NP0008111 (WSS2222)

3D Structure for NP0008111 (WSS2222)