NP-MRD: Showing NP-Card for (3r,6r,9r,15s,18s)-18-benzyl-5,8,11,14,17-pentahydroxy-3,9-bis[(4-hydroxyphenyl)methyl]-6,15-dimethyl-1-oxa-4,7,10,13,16-pentaazacyclooctadeca-4,7,10,13,16-pentaen-2-one (NP0171538)

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Record Information

Version

2.0

Created at

2022-09-03 08:05:43 UTC

Updated at

2022-09-03 08:05:43 UTC

NP-MRD ID

NP0171538

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,6r,9r,15s,18s)-18-benzyl-5,8,11,14,17-pentahydroxy-3,9-bis[(4-hydroxyphenyl)methyl]-6,15-dimethyl-1-oxa-4,7,10,13,16-pentaazacyclooctadeca-4,7,10,13,16-pentaen-2-one

Description

Paecilodepsipeptide D 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. (3r,6r,9r,15s,18s)-18-benzyl-5,8,11,14,17-pentahydroxy-3,9-bis[(4-hydroxyphenyl)methyl]-6,15-dimethyl-1-oxa-4,7,10,13,16-pentaazacyclooctadeca-4,7,10,13,16-pentaen-2-one is found in Conoideocrella luteorostrata. Based on a literature review very few articles have been published on Paecilodepsipeptide D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032210052D          

 49 52  0  0  1  0            999 V2000
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  4  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
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 19 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  4  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 36 42  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  4  0  0  0
 44 46  1  0  0  0  0
 47 46  1  4  0  0  0
 47 48  2  0  0  0  0
  2 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

     RDKit          3D

 88 91  0  0  0  0  0  0  0  0999 V2000
    1.9952   -2.8321   -2.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085   -2.8416   -1.6149 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3536   -2.6874   -0.2659 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -1.7116    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242   -1.8428    1.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2090   -0.4217   -0.3508 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4656    0.2486    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459   -0.6237   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2316   -0.6048   -1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4434    3.6433    0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673    3.5013    1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    3.5580    0.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0583    3.7561   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3563    3.8135   -1.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6730    3.8417   -0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819    1.8587    2.1034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5429    1.8619    2.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6430    2.3737    1.5716 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.0581    3.9615    2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6593   -2.8635    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  1 50  1  0
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  2 53  1  6
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 42 84  1  0
 45 85  1  0
 46 86  1  0
 46 87  1  0
 49 88  1  0
M  END


  Mrv1652309032210052D          

 49 52  0  0  1  0            999 V2000
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  4  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  4  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  4  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 36 42  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  4  0  0  0
 44 46  1  0  0  0  0
 47 46  1  4  0  0  0
 47 48  2  0  0  0  0
  2 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0171538

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1N=C(O)[C@H](CC2=CC=CC=C2)OC(=O)[C@@H](CC2=CC=C(O)C=C2)N=C(O)[C@@H](C)N=C(O)[C@@H](CC2=CC=C(O)C=C2)N=C(O)CN=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H39N5O9/c1-20-31(44)36-19-30(43)39-27(16-23-8-12-25(41)13-9-23)33(46)37-21(2)32(45)40-28(17-24-10-14-26(42)15-11-24)35(48)49-29(34(47)38-20)18-22-6-4-3-5-7-22/h3-15,20-21,27-29,41-42H,16-19H2,1-2H3,(H,36,44)(H,37,46)(H,38,47)(H,39,43)(H,40,45)/t20-,21+,27+,28+,29-/m0/s1

> <INCHI_KEY>
PELFOKHAMGLCNX-TXANTADJSA-N

> <FORMULA>
C35H39N5O9

> <MOLECULAR_WEIGHT>
673.723

> <EXACT_MASS>
673.274777856

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
69.02544497397655

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6R,9R,15S,18S)-18-benzyl-5,8,11,14,17-pentahydroxy-3,9-bis[(4-hydroxyphenyl)methyl]-6,15-dimethyl-1-oxa-4,7,10,13,16-pentaazacyclooctadeca-4,7,10,13,16-pentaen-2-one

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.7550465532457133

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.5661329801818624

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.231489750948289

> <JCHEM_PKA_STRONGEST_BASIC>
14.873963438101988

> <JCHEM_POLAR_SURFACE_AREA>
229.70999999999995

> <JCHEM_REFRACTIVITY>
177.7680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6R,9R,15S,18S)-18-benzyl-5,8,11,14,17-pentahydroxy-3,9-bis[(4-hydroxyphenyl)methyl]-6,15-dimethyl-1-oxa-4,7,10,13,16-pentaazacyclooctadeca-4,7,10,13,16-pentaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -8.002   4.620   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -5.335   9.240   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.001  11.550   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -8.002  10.780   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -9.336  13.090   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -12.003  13.090   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -13.337  13.860   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -13.337  15.400   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -12.003  16.170   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -12.003  17.710   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -10.669  15.400   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.669  13.860   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0     -10.669   9.240   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -13.337   9.240   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0     -10.669   6.160   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -12.003   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   48                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    6   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   19                                                       
CONECT   26   17   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   36                                                       
CONECT   43   34   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47    2   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₃₉N₅O₉

Average Mass

673.7230 Da

Monoisotopic Mass

673.27478 Da

IUPAC Name

(3R,6R,9R,15S,18S)-18-benzyl-5,8,11,14,17-pentahydroxy-3,9-bis[(4-hydroxyphenyl)methyl]-6,15-dimethyl-1-oxa-4,7,10,13,16-pentaazacyclooctadeca-4,7,10,13,16-pentaen-2-one

Traditional Name

(3R,6R,9R,15S,18S)-18-benzyl-5,8,11,14,17-pentahydroxy-3,9-bis[(4-hydroxyphenyl)methyl]-6,15-dimethyl-1-oxa-4,7,10,13,16-pentaazacyclooctadeca-4,7,10,13,16-pentaen-2-one

CAS Registry Number

Not Available

SMILES

C[C@@H]1N=C(O)[C@H](CC2=CC=CC=C2)OC(=O)[C@@H](CC2=CC=C(O)C=C2)N=C(O)[C@@H](C)N=C(O)[C@@H](CC2=CC=C(O)C=C2)N=C(O)CN=C1O

InChI Identifier

InChI=1S/C35H39N5O9/c1-20-31(44)36-19-30(43)39-27(16-23-8-12-25(41)13-9-23)33(46)37-21(2)32(45)40-28(17-24-10-14-26(42)15-11-24)35(48)49-29(34(47)38-20)18-22-6-4-3-5-7-22/h3-15,20-21,27-29,41-42H,16-19H2,1-2H3,(H,36,44)(H,37,46)(H,38,47)(H,39,43)(H,40,45)/t20-,21+,27+,28+,29-/m0/s1

InChI Key

PELFOKHAMGLCNX-TXANTADJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Conoideocrella luteorostrata	LOTUS Database	35616633

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
Macrolide
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Secondary carboxylic acid amide
Lactone
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.81	ALOGPS
logP	2.76	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	-6.2	ChemAxon
pKa (Strongest Basic)	14.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	229.71 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	177.77 m³·mol⁻¹	ChemAxon
Polarizability	69.03 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146682537

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r,6r,9r,15s,18s)-18-benzyl-5,8,11,14,17-pentahydroxy-3,9-bis[(4-hydroxyphenyl)methyl]-6,15-dimethyl-1-oxa-4,7,10,13,16-pentaazacyclooctadeca-4,7,10,13,16-pentaen-2-one (NP0171538)

MOL for NP0171538 ((3r,6r,9r,15s,18s)-18-benzyl-5,8,11,14,17-pentahydroxy-3,9-bis[(4-hydroxyphenyl)methyl]-6,15-dimethyl-1-oxa-4,7,10,13,16-pentaazacyclooctadeca-4,7,10,13,16-pentaen-2-one)

3D MOL for NP0171538 ((3r,6r,9r,15s,18s)-18-benzyl-5,8,11,14,17-pentahydroxy-3,9-bis[(4-hydroxyphenyl)methyl]-6,15-dimethyl-1-oxa-4,7,10,13,16-pentaazacyclooctadeca-4,7,10,13,16-pentaen-2-one)

3D SDF for NP0171538 ((3r,6r,9r,15s,18s)-18-benzyl-5,8,11,14,17-pentahydroxy-3,9-bis[(4-hydroxyphenyl)methyl]-6,15-dimethyl-1-oxa-4,7,10,13,16-pentaazacyclooctadeca-4,7,10,13,16-pentaen-2-one)

3D-SDF for NP0171538 ((3r,6r,9r,15s,18s)-18-benzyl-5,8,11,14,17-pentahydroxy-3,9-bis[(4-hydroxyphenyl)methyl]-6,15-dimethyl-1-oxa-4,7,10,13,16-pentaazacyclooctadeca-4,7,10,13,16-pentaen-2-one)

PDB for NP0171538 ((3r,6r,9r,15s,18s)-18-benzyl-5,8,11,14,17-pentahydroxy-3,9-bis[(4-hydroxyphenyl)methyl]-6,15-dimethyl-1-oxa-4,7,10,13,16-pentaazacyclooctadeca-4,7,10,13,16-pentaen-2-one)

3D PDB for NP0171538 ((3r,6r,9r,15s,18s)-18-benzyl-5,8,11,14,17-pentahydroxy-3,9-bis[(4-hydroxyphenyl)methyl]-6,15-dimethyl-1-oxa-4,7,10,13,16-pentaazacyclooctadeca-4,7,10,13,16-pentaen-2-one)

SMILES for NP0171538 ((3r,6r,9r,15s,18s)-18-benzyl-5,8,11,14,17-pentahydroxy-3,9-bis[(4-hydroxyphenyl)methyl]-6,15-dimethyl-1-oxa-4,7,10,13,16-pentaazacyclooctadeca-4,7,10,13,16-pentaen-2-one)

INCHI for NP0171538 ((3r,6r,9r,15s,18s)-18-benzyl-5,8,11,14,17-pentahydroxy-3,9-bis[(4-hydroxyphenyl)methyl]-6,15-dimethyl-1-oxa-4,7,10,13,16-pentaazacyclooctadeca-4,7,10,13,16-pentaen-2-one)

Structure for NP0171538 ((3r,6r,9r,15s,18s)-18-benzyl-5,8,11,14,17-pentahydroxy-3,9-bis[(4-hydroxyphenyl)methyl]-6,15-dimethyl-1-oxa-4,7,10,13,16-pentaazacyclooctadeca-4,7,10,13,16-pentaen-2-one)

3D Structure for NP0171538 ((3r,6r,9r,15s,18s)-18-benzyl-5,8,11,14,17-pentahydroxy-3,9-bis[(4-hydroxyphenyl)methyl]-6,15-dimethyl-1-oxa-4,7,10,13,16-pentaazacyclooctadeca-4,7,10,13,16-pentaen-2-one)