NP-MRD: Showing NP-Card for Trichodepsipeptide B (NP0010391)

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Record Information

Version

2.0

Created at

2021-01-05 19:55:41 UTC

Updated at

2021-07-15 17:05:58 UTC

NP-MRD ID

NP0010391

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Trichodepsipeptide B

Provided By

NPAtlas

Description

(3S,6S,9S,12S,15S,18S)-15-benzyl-8,11,17-trihydroxy-6-(hydroxymethyl)-13-methyl-12,18-bis(2-methylpropyl)-3,9-bis(propan-2-yl)-1,4-dioxa-7,10,13,16-tetraazacyclooctadeca-7,10,16-triene-2,5,14-trione belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Trichodepsipeptide B is found in Trichothecium. Based on a literature review very few articles have been published on (3S,6S,9S,12S,15S,18S)-15-benzyl-8,11,17-trihydroxy-6-(hydroxymethyl)-13-methyl-12,18-bis(2-methylpropyl)-3,9-bis(propan-2-yl)-1,4-dioxa-7,10,13,16-tetraazacyclooctadeca-7,10,16-triene-2,5,14-trione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121323D          

102103  0  0  0  0            999 V2000
   -4.8804    3.6878    2.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7626    2.6392    2.8625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3775    1.4497    3.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682    2.3306    1.4541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2610    1.3007    1.3731 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7633    0.1307    1.9959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3481   -0.9256    1.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2989   -1.5410    1.8681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449   -1.3571    0.0341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7425   -2.4728   -0.5252 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2622   -2.9102   -1.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1626   -1.9479   -0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5347   -1.7320    0.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -2.6696    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273   -2.4684    1.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679   -4.0381    0.1418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1645   -4.9841    1.2569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3087   -6.3041    0.7975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981   -4.2190   -1.0610 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730   -3.4169   -2.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626   -3.5556   -3.2126 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780   -2.4124   -2.1235 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9944   -2.8905   -1.6272 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0987   -3.3613   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5484   -3.9075   -2.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -1.0945   -1.7631 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9101    0.1001   -1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738    1.1015   -2.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776    0.4898   -0.3444 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4106    0.0002    0.9986 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4487    0.5216    2.0027 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8357    0.0653    1.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0281    0.1267    3.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700    1.9609   -0.2384 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132    2.5534   -0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840    2.7929    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2832    3.8389    0.9287 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126    2.6399    0.2570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1906    3.7902   -0.5124 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2258    3.9403   -1.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287    4.7090   -2.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7588    4.8834   -3.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737    4.2800   -4.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0314    3.5063   -4.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326    3.3504   -2.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733    2.7301    1.5913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963    1.8118    2.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360    1.3963    3.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8069    3.1698    2.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0175    4.1911    3.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6427    4.4298    2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552    3.0869    3.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6150    0.8092    4.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0518    1.7846    4.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0236    0.9094    2.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2684    1.8598    0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670    3.2581    0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9552    1.1156    0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0073   -0.5219   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7779   -3.2708    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0035   -2.6944   -2.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399   -4.0105   -1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175   -2.4202   -2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7922   -2.1482    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1506   -0.8656   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6234   -2.4932   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240   -4.4655   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952   -4.8806    2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542   -4.7736    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1467   -6.2938    0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3235   -5.2755   -1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325   -2.4045   -3.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934   -2.0092   -1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2977   -4.4717   -0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9238   -2.9130    0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118   -3.2563    0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4211   -3.5220   -3.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875   -4.8882   -2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413   -4.0184   -2.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   -0.9875   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919    0.0684   -0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565    0.5151    1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081   -1.0513    1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322    1.6280    2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030   -0.8977    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3507   -0.0535    2.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3914    0.8757    1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7045   -0.9121    3.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175    0.3236    4.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615    0.7851    3.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8729    1.7804   -0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5568    3.1774    0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9383    3.1690   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.7263   -0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    3.7745   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956    4.7235    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    5.1998   -1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6249    5.4944   -3.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    4.3923   -5.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694    3.0340   -5.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    2.7571   -2.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191    3.5414    2.1866 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 38 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47  5  1  0  0  0  0
 45 40  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2 52  1  1  0  0  0
  3 53  1  0  0  0  0
  3 54  1  0  0  0  0
  3 55  1  0  0  0  0
  4 56  1  0  0  0  0
  4 57  1  0  0  0  0
  5 58  1  6  0  0  0
  9 59  1  6  0  0  0
 10 60  1  1  0  0  0
 11 61  1  0  0  0  0
 11 62  1  0  0  0  0
 11 63  1  0  0  0  0
 12 64  1  0  0  0  0
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 12 66  1  0  0  0  0
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 43 99  1  0  0  0  0
 44100  1  0  0  0  0
 45101  1  0  0  0  0
 46102  1  0  0  0  0
M  END

     RDKit          3D

102103  0  0  0  0  0  0  0  0999 V2000
   -4.8804    3.6878    2.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7626    2.6392    2.8625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3775    1.4497    3.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682    2.3306    1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610    1.3007    1.3731 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7633    0.1307    1.9959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3481   -0.9256    1.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2989   -1.5410    1.8681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449   -1.3571    0.0341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7425   -2.4728   -0.5252 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2622   -2.9102   -1.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1626   -1.9479   -0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5347   -1.7320    0.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -2.6696    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273   -2.4684    1.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679   -4.0381    0.1418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1645   -4.9841    1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087   -6.3041    0.7975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981   -4.2190   -1.0610 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730   -3.4169   -2.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626   -3.5556   -3.2126 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780   -2.4124   -2.1235 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9944   -2.8905   -1.6272 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0987   -3.3613   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5484   -3.9075   -2.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -1.0945   -1.7631 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9101    0.1001   -1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738    1.1015   -2.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776    0.4898   -0.3444 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4106    0.0002    0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487    0.5216    2.0027 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8357    0.0653    1.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0281    0.1267    3.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700    1.9609   -0.2384 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132    2.5534   -0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840    2.7929    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2832    3.8389    0.9287 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126    2.6399    0.2570 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012121323D          

102103  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0010391

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(OC(=O)[C@@]([H])(OC1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H54N4O9/c1-19(2)15-26-30(41)38-28(21(5)6)32(43)37-25(18-40)34(45)48-29(22(7)8)35(46)47-27(16-20(3)4)31(42)36-24(33(44)39(26)9)17-23-13-11-10-12-14-23/h10-14,19-22,24-29,40H,15-18H2,1-9H3,(H,36,42)(H,37,43)(H,38,41)/t24-,25-,26-,27-,28-,29-/m0/s1

> <INCHI_KEY>
OFQBSWDOEHTKQI-AQRCPPRCSA-N

> <FORMULA>
C35H54N4O9

> <MOLECULAR_WEIGHT>
674.836

> <EXACT_MASS>
674.389079335

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
71.15653527453122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12S,15S,18S)-15-benzyl-6-(hydroxymethyl)-13-methyl-12,18-bis(2-methylpropyl)-3,9-bis(propan-2-yl)-1,4-dioxa-7,10,13,16-tetraazacyclooctadecane-2,5,8,11,14,17-hexone

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
3.3555104459999985

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.101738319914082

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.45552286907815

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7450464137136548

> <JCHEM_POLAR_SURFACE_AREA>
180.44

> <JCHEM_REFRACTIVITY>
176.28259999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,15S,18S)-15-benzyl-6-(hydroxymethyl)-3,9-diisopropyl-13-methyl-12,18-bis(2-methylpropyl)-1,4-dioxa-7,10,13,16-tetraazacyclooctadecane-2,5,8,11,14,17-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 44100  1  0
 45101  1  0
 46102  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -4.880   3.688   2.782  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.763   2.639   2.862  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.378   1.450   3.576  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.368   2.331   1.454  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.261   1.301   1.373  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.763   0.131   1.996  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.348  -0.926   1.361  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.299  -1.541   1.868  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.845  -1.357   0.034  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.743  -2.473  -0.525  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.262  -2.910  -1.870  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.163  -1.948  -0.695  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.535  -1.732   0.151  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.768  -2.670   0.673  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.027  -2.468   1.708  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.668  -4.038   0.142  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.165  -4.984   1.257  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.309  -6.304   0.798  0.00  0.00           O+0
HETATM   19  N   UNK     0       0.098  -4.219  -1.061  0.00  0.00           N+0
HETATM   20  C   UNK     0       0.573  -3.417  -2.070  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.063  -3.556  -3.213  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.678  -2.412  -2.123  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.994  -2.890  -1.627  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.099  -3.361  -0.235  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.548  -3.908  -2.624  0.00  0.00           C+0
HETATM   26  N   UNK     0       1.256  -1.095  -1.763  0.00  0.00           N+0
HETATM   27  C   UNK     0       1.910   0.100  -1.475  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.774   1.101  -2.318  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.778   0.490  -0.344  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.411   0.000   0.999  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.449   0.522   2.003  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.836   0.065   1.708  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.028   0.127   3.420  0.00  0.00           C+0
HETATM   34  N   UNK     0       2.870   1.961  -0.238  0.00  0.00           N+0
HETATM   35  C   UNK     0       4.113   2.553  -0.762  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.884   2.793   0.303  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.283   3.839   0.929  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.413   2.640   0.257  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.191   3.790  -0.512  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.226   3.940  -1.890  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.329   4.709  -2.190  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.759   4.883  -3.509  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.074   4.280  -4.529  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.031   3.506  -4.263  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.433   3.350  -2.968  0.00  0.00           C+0
HETATM   46  N   UNK     0      -0.173   2.730   1.591  0.00  0.00           N+0
HETATM   47  C   UNK     0      -1.096   1.812   2.142  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.936   1.396   3.347  0.00  0.00           O+0
HETATM   49  H   UNK     0      -5.807   3.170   2.447  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.018   4.191   3.753  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.643   4.430   2.001  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.955   3.087   3.469  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.615   0.809   4.063  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.052   1.785   4.406  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.024   0.909   2.870  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.268   1.860   0.968  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.167   3.258   0.916  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.955   1.116   0.338  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.007  -0.522  -0.705  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.778  -3.271   0.217  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.003  -2.694  -2.681  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.140  -4.011  -1.889  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.317  -2.420  -2.155  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.792  -2.148   0.177  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.151  -0.866  -0.977  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.623  -2.493  -1.556  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.724  -4.465  -0.022  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.895  -4.881   2.095  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.854  -4.774   1.562  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.147  -6.294   0.243  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.324  -5.276  -1.183  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.933  -2.405  -3.273  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.693  -2.009  -1.739  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.298  -4.472  -0.223  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.924  -2.913   0.351  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.112  -3.256   0.251  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.421  -3.522  -3.654  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.087  -4.888  -2.512  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.641  -4.018  -2.464  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.185  -0.988  -1.732  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.792   0.068  -0.573  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.456   0.515   1.323  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.208  -1.051   1.136  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.432   1.628   2.004  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.903  -0.898   1.172  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.351  -0.054   2.705  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.391   0.876   1.206  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.704  -0.912   3.458  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.918   0.324   4.056  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.162   0.785   3.672  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.873   1.780  -0.986  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.557   3.177   0.062  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.938   3.169  -1.644  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.057   1.726  -0.197  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.300   3.775  -0.485  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.096   4.723   0.041  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.890   5.200  -1.407  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.625   5.494  -3.673  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.377   4.392  -5.565  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.569   3.034  -5.056  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.285   2.757  -2.724  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.119   3.541   2.187  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3    4   52                                             
CONECT    3    2   53   54   55                                             
CONECT    4    2    5   56   57                                             
CONECT    5    4    6   47   58                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13   59                                             
CONECT   10    9   11   12   60                                             
CONECT   11   10   61   62   63                                             
CONECT   12   10   64   65   66                                             
CONECT   13    9   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19   67                                             
CONECT   17   16   18   68   69                                             
CONECT   18   17   70                                                       
CONECT   19   16   20   71                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   26   72                                             
CONECT   23   22   24   25   73                                             
CONECT   24   23   74   75   76                                             
CONECT   25   23   77   78   79                                             
CONECT   26   22   27   80                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34   81                                             
CONECT   30   29   31   82   83                                             
CONECT   31   30   32   33   84                                             
CONECT   32   31   85   86   87                                             
CONECT   33   31   88   89   90                                             
CONECT   34   29   35   36                                                  
CONECT   35   34   91   92   93                                             
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   46   94                                             
CONECT   39   38   40   95   96                                             
CONECT   40   39   41   45                                                  
CONECT   41   40   42   97                                                  
CONECT   42   41   43   98                                                  
CONECT   43   42   44   99                                                  
CONECT   44   43   45  100                                                  
CONECT   45   44   40  101                                                  
CONECT   46   38   47  102                                                  
CONECT   47   46   48    5                                                  
CONECT   48   47                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    2                                                            
CONECT   53    3                                                            
CONECT   54    3                                                            
CONECT   55    3                                                            
CONECT   56    4                                                            
CONECT   57    4                                                            
CONECT   58    5                                                            
CONECT   59    9                                                            
CONECT   60   10                                                            
CONECT   61   11                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   12                                                            
CONECT   66   12                                                            
CONECT   67   16                                                            
CONECT   68   17                                                            
CONECT   69   17                                                            
CONECT   70   18                                                            
CONECT   71   19                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   24                                                            
CONECT   76   24                                                            
CONECT   77   25                                                            
CONECT   78   25                                                            
CONECT   79   25                                                            
CONECT   80   26                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   30                                                            
CONECT   84   31                                                            
CONECT   85   32                                                            
CONECT   86   32                                                            
CONECT   87   32                                                            
CONECT   88   33                                                            
CONECT   89   33                                                            
CONECT   90   33                                                            
CONECT   91   35                                                            
CONECT   92   35                                                            
CONECT   93   35                                                            
CONECT   94   38                                                            
CONECT   95   39                                                            
CONECT   96   39                                                            
CONECT   97   41                                                            
CONECT   98   42                                                            
CONECT   99   43                                                            
CONECT  100   44                                                            
CONECT  101   45                                                            
CONECT  102   46                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  206    0
END

RDKit          3D

102103  0  0  0  0  0  0  0  0999 V2000
   -4.8804    3.6878    2.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7626    2.6392    2.8625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3775    1.4497    3.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682    2.3306    1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610    1.3007    1.3731 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7633    0.1307    1.9959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3481   -0.9256    1.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2989   -1.5410    1.8681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449   -1.3571    0.0341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7425   -2.4728   -0.5252 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2622   -2.9102   -1.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1626   -1.9479   -0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5347   -1.7320    0.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -2.6696    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273   -2.4684    1.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679   -4.0381    0.1418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1645   -4.9841    1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087   -6.3041    0.7975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981   -4.2190   -1.0610 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730   -3.4169   -2.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626   -3.5556   -3.2126 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780   -2.4124   -2.1235 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9944   -2.8905   -1.6272 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0987   -3.3613   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5484   -3.9075   -2.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -1.0945   -1.7631 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9101    0.1001   -1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738    1.1015   -2.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776    0.4898   -0.3444 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4106    0.0002    0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487    0.5216    2.0027 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8357    0.0653    1.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0281    0.1267    3.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700    1.9609   -0.2384 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132    2.5534   -0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840    2.7929    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2832    3.8389    0.9287 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126    2.6399    0.2570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1906    3.7902   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2258    3.9403   -1.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287    4.7090   -2.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7588    4.8834   -3.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737    4.2800   -4.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0314    3.5063   -4.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326    3.3504   -2.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733    2.7301    1.5913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963    1.8118    2.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360    1.3963    3.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8069    3.1698    2.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0175    4.1911    3.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6427    4.4298    2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552    3.0869    3.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6150    0.8092    4.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0518    1.7846    4.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0236    0.9094    2.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2684    1.8598    0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670    3.2581    0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9552    1.1156    0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0073   -0.5219   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7779   -3.2708    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0035   -2.6944   -2.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399   -4.0105   -1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7922   -2.1482    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2977   -4.4717   -0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9238   -2.9130    0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118   -3.2563    0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6413   -4.0184   -2.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   -0.9875   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919    0.0684   -0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565    0.5151    1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081   -1.0513    1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322    1.6280    2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030   -0.8977    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3507   -0.0535    2.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3914    0.8757    1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7045   -0.9121    3.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175    0.3236    4.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615    0.7851    3.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8729    1.7804   -0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5568    3.1774    0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9383    3.1690   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.7263   -0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    3.7745   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956    4.7235    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    5.1998   -1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6249    5.4944   -3.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    4.3923   -5.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694    3.0340   -5.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    2.7571   -2.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191    3.5414    2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₅H₅₄N₄O₉

Average Mass

674.8360 Da

Monoisotopic Mass

674.38908 Da

IUPAC Name

(3S,6S,9S,12S,15S,18S)-15-benzyl-6-(hydroxymethyl)-13-methyl-12,18-bis(2-methylpropyl)-3,9-bis(propan-2-yl)-1,4-dioxa-7,10,13,16-tetraazacyclooctadecane-2,5,8,11,14,17-hexone

Traditional Name

(3S,6S,9S,12S,15S,18S)-15-benzyl-6-(hydroxymethyl)-3,9-diisopropyl-13-methyl-12,18-bis(2-methylpropyl)-1,4-dioxa-7,10,13,16-tetraazacyclooctadecane-2,5,8,11,14,17-hexone

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C35H54N4O9/c1-19(2)15-26-30(41)38-28(21(5)6)32(43)37-25(18-40)34(45)48-29(22(7)8)35(46)47-27(16-20(3)4)31(42)36-24(33(44)39(26)9)17-23-13-11-10-12-14-23/h10-14,19-22,24-29,40H,15-18H2,1-9H3,(H,36,42)(H,37,43)(H,38,41)/t24-,25-,26-,27-,28-,29-/m0/s1

InChI Key

OFQBSWDOEHTKQI-AQRCPPRCSA-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
Trichothecium	NPAtlas	21978324

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
Macrolide
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Secondary carboxylic acid amide
Lactone
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
Organopnictogen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

cyclodepsipeptide (CHEBI:69614 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.77	ALOGPS
logP	3.36	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	10.46	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	180.44 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	176.28 m³·mol⁻¹	ChemAxon
Polarizability	71.16 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA007837

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26616249

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56602066

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Trichodepsipeptide B (NP0010391)

MOL for NP0010391 (Trichodepsipeptide B)

3D MOL for NP0010391 (Trichodepsipeptide B)

3D SDF for NP0010391 (Trichodepsipeptide B)

3D-SDF for NP0010391 (Trichodepsipeptide B)

PDB for NP0010391 (Trichodepsipeptide B)

3D PDB for NP0010391 (Trichodepsipeptide B)

SMILES for NP0010391 (Trichodepsipeptide B)

INCHI for NP0010391 (Trichodepsipeptide B)

Structure for NP0010391 (Trichodepsipeptide B)

3D Structure for NP0010391 (Trichodepsipeptide B)