NP-MRD: Showing NP-Card for Cyclomontanin C (NP0076385)

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Record Information

Version

2.0

Created at

2022-04-28 21:31:27 UTC

Updated at

2022-04-28 21:31:27 UTC

NP-MRD ID

NP0076385

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cyclomontanin C

Description

2-[(3S,9R,12R,15S,18S,21R,24S,27S,30R)-9,24-dibenzyl-11,14,17,20,23,26,29-heptahydroxy-21-[(C-hydroxycarbonimidoyl)methyl]-27-[(1R)-1-hydroxyethyl]-18-[(1H-imidazol-5-yl)methyl]-2,8-dioxo-15-(propan-2-yl)-1,7,10,13,16,19,22,25,28-nonaazatricyclo[28.3.0.0³,⁷]Tritriaconta-10,13,16,19,22,25,28-heptaen-12-yl]ethanimidic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Cyclomontanin C is found in Annona montana . Based on a literature review very few articles have been published on 2-[(3S,9R,12R,15S,18S,21R,24S,27S,30R)-9,24-dibenzyl-11,14,17,20,23,26,29-heptahydroxy-21-[(C-hydroxycarbonimidoyl)methyl]-27-[(1R)-1-hydroxyethyl]-18-[(1H-imidazol-5-yl)methyl]-2,8-dioxo-15-(propan-2-yl)-1,7,10,13,16,19,22,25,28-nonaazatricyclo[28.3.0.0³,⁷]Tritriaconta-10,13,16,19,22,25,28-heptaen-12-yl]ethanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223312D          

 76 81  0  0  1  0            999 V2000
    5.6194   -8.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3231   -9.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4344   -8.2224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7307   -7.4525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5404   -7.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8083   -8.3909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0822   -6.9884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8143   -6.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5362   -5.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2430   -6.2343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5513   -4.9839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8445   -4.5584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1408   -3.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9557   -3.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6221   -3.1469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8072   -3.2752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5393   -2.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0810   -1.8728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7296   -2.3369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1878   -2.9590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -2.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4961   -1.7087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7591   -2.9329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7440   -3.7577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323   -3.6719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327   -4.6560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1514   -5.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768   -5.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616   -6.2678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8775   -6.7001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6872   -6.8582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721   -7.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9502   -8.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3789   -8.1086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1008   -7.7092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638   -8.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419   -9.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6268  -10.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351   -8.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3357   -7.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260   -7.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9842   -7.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745   -7.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0934   -6.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4484   -6.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581   -6.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7014   -5.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623   -4.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548   -3.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822   -3.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793   -2.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4616   -1.5566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6519   -1.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034   -0.9344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9185   -2.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334   -2.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0297   -1.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8447   -1.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3633   -1.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0670   -2.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2521   -2.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2732   -4.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9800   -5.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7019   -4.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9649   -5.8350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8919   -7.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1598   -7.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9486   -8.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9623   -8.9936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1820   -9.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6861   -8.6022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9530   -8.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7680   -8.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6567   -9.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
  1 36  1  0  0  0  0
 35 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 31 41  1  6  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
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 28 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 27 50  1  0  0  0  0
 24 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 23 53  1  0  0  0  0
 19 54  1  1  0  0  0
 54 55  1  0  0  0  0
 54 56  1  1  0  0  0
 15 57  1  1  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 58 63  1  0  0  0  0
 11 64  1  6  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
  7 68  1  1  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  2  0  0  0  0
 69 73  1  0  0  0  0
  3 74  1  1  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
M  END

     RDKit          3D

143148  0  0  0  0  0  0  0  0999 V2000
   -0.8759    4.0331    3.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174    4.2656    1.7011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7004    5.0800    1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063    2.9637    1.0033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0663    3.0867   -0.4076 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626    3.3600   -1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    2.7463   -2.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744    4.2920   -0.5547 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6427    5.7062   -0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765    6.7623   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    7.3917   -1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993    8.2948   -0.2650 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352    8.2482    0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5633    7.3370    0.8238 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    4.1757   -1.1940 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870    3.2179   -2.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751    3.5967   -3.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955    1.7794   -1.8131 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7804    1.6807   -2.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822    2.5513   -1.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808    2.6519   -1.5714 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0322    3.1941   -0.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0437    1.3267   -0.4834 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3987    0.1631    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0871    0.2971    1.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1078   -1.2549   -0.1540 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.4308   -1.8858    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6568   -2.0243   -0.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   -3.8436   -0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2871   -4.5015   -1.8650 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0004   -4.5156   -2.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754   -3.7276   -2.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985   -4.5258    0.4156 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260   -4.3390    0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454   -4.0035    2.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3031   -4.4521    0.2576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4385   -5.6520   -0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3302   -6.6562    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1677   -6.2223    1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245   -4.7696    1.2578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2179   -3.8893    1.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2466   -4.3710    2.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0953   -2.3919    1.8738 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6830   -1.9221    3.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9492   -2.0881    4.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0243   -1.8322    3.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3829   -1.7998    1.7107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9090   -1.2933    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0898   -0.8530    0.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331   -1.2839   -0.7457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7239   -2.3540   -1.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1443   -2.0985   -2.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1838   -2.6318   -1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5028   -2.3867   -1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8017   -1.5851   -2.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7983   -1.0335   -3.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4864   -1.3020   -3.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010   -0.0175   -1.4240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1299    1.2847   -0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9534    2.0355   -1.6301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4833    1.9885    0.1456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4902    2.3215    1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5400    3.1779    0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282223312D          

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 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 28 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 27 50  1  0  0  0  0
 24 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 23 53  1  0  0  0  0
 19 54  1  1  0  0  0
 54 55  1  0  0  0  0
 54 56  1  1  0  0  0
 15 57  1  1  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 58 63  1  0  0  0  0
 11 64  1  6  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
  7 68  1  1  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  2  0  0  0  0
 69 73  1  0  0  0  0
  3 74  1  1  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0076385

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H]1NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC(N)=O)NC1=O)[C@@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C51H67N13O12/c1-27(2)41-48(73)59-35(24-40(53)67)45(70)60-36(21-30-14-8-5-9-15-30)50(75)64-19-11-17-38(64)51(76)63-18-10-16-37(63)47(72)62-42(28(3)65)49(74)58-32(20-29-12-6-4-7-13-29)43(68)57-34(23-39(52)66)44(69)56-33(46(71)61-41)22-31-25-54-26-55-31/h4-9,12-15,25-28,32-38,41-42,65H,10-11,16-24H2,1-3H3,(H2,52,66)(H2,53,67)(H,54,55)(H,56,69)(H,57,68)(H,58,74)(H,59,73)(H,60,70)(H,61,71)(H,62,72)/t28-,32+,33+,34-,35-,36-,37-,38+,41+,42+/m1/s1

> <INCHI_KEY>
POVFXEIWKRHEKP-CJTJNDHGSA-N

> <FORMULA>
C51H67N13O12

> <MOLECULAR_WEIGHT>
1054.176

> <EXACT_MASS>
1053.503214649

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
105.5413538350951

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3S,9R,12R,15S,18S,21R,24S,27S,30R)-9,24-dibenzyl-12-(carbamoylmethyl)-27-[(1R)-1-hydroxyethyl]-18-[(1H-imidazol-4-yl)methyl]-2,8,11,14,17,20,23,26,29-nonaoxo-15-(propan-2-yl)-1,7,10,13,16,19,22,25,28-nonaazatricyclo[28.3.0.0^{3,7}]tritriacontan-21-yl]acetamide

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
-4.043356087

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.579859427136489

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.213946282776757

> <JCHEM_PKA_STRONGEST_BASIC>
6.534012196712379

> <JCHEM_POLAR_SURFACE_AREA>
379.40999999999997

> <JCHEM_REFRACTIVITY>
267.9620999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3S,9R,12R,15S,18S,21R,24S,27S,30R)-9,24-dibenzyl-12-(carbamoylmethyl)-27-[(1R)-1-hydroxyethyl]-18-(1H-imidazol-4-ylmethyl)-15-isopropyl-2,8,11,14,17,20,23,26,29-nonaoxo-1,7,10,13,16,19,22,25,28-nonaazatricyclo[28.3.0.0^{3,7}]tritriacontan-21-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      10.490 -15.588   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.937 -17.025   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.011 -15.349   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      12.564 -13.911   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      14.075 -14.206   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      14.576 -15.663   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      15.087 -13.045   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      14.587 -11.589   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      15.934 -10.843   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      17.254 -11.637   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      15.962  -9.303   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      14.643  -8.509   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      15.196  -7.072   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.717  -6.832   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.228  -5.874   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      12.707  -6.114   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      12.207  -4.657   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.218  -3.496   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.695  -4.362   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       9.684  -5.524   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       8.364  -4.729   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.393  -3.189   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.017  -5.475   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       6.989  -7.014   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       5.437  -6.820   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.980  -6.854   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.914  -8.691   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       5.883  -9.889   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       4.437 -11.080   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.475 -11.700   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.371 -12.507   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       6.883 -12.802   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       6.855 -14.342   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.507 -15.087   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.174 -15.136   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       9.522 -14.391   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       8.146 -16.676   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.798 -17.421   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.770 -18.961   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0       5.479 -16.627   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       4.360 -13.668   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.849 -13.373   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.837 -14.534   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.326 -14.239   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.174 -12.783   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.837 -11.621   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.348 -11.917   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.043 -11.180   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.555 -10.780   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.476  -9.242   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.516  -7.463   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.633  -6.201   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.561  -4.972   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.195  -2.906   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.684  -2.610   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      11.206  -1.744   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      14.781  -4.437   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      16.302  -4.197   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      16.855  -2.760   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      18.377  -2.520   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      19.345  -3.718   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      18.792  -5.155   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      17.270  -5.395   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      17.310  -8.558   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      18.629  -9.352   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      19.977  -8.607   0.000  0.00  0.00           O+0
HETATM   67  N   UNK     0      18.601 -10.892   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0      16.598 -13.340   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      17.098 -14.797   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      18.571 -15.248   0.000  0.00  0.00           C+0
HETATM   71  N   UNK     0      18.596 -16.788   0.000  0.00  0.00           N+0
HETATM   72  C   UNK     0      17.140 -17.288   0.000  0.00  0.00           C+0
HETATM   73  N   UNK     0      16.214 -16.057   0.000  0.00  0.00           N+0
HETATM   74  C   UNK     0      12.979 -16.546   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      14.500 -16.307   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      12.426 -17.983   0.000  0.00  0.00           C+0
CONECT    1    2    3   36                                                  
CONECT    2    1                                                            
CONECT    3    1    4   74                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   68                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   64                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   57                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   54                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   53                                                  
CONECT   24   23   25   51                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   50                                                  
CONECT   28   27   29   48                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   41                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35    1                                                       
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   31   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   42                                                       
CONECT   48   28   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   27                                                       
CONECT   51   24   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   23                                                       
CONECT   54   19   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   15   58                                                       
CONECT   58   57   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   58                                                       
CONECT   64   11   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65                                                            
CONECT   68    7   69                                                       
CONECT   69   68   70   73                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   69                                                       
CONECT   74    3   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  162    0
END

View in JSmol

Synonyms

Value	Source
2-[(3S,9R,12R,15S,18S,21R,24S,27S,30R)-9,24-Dibenzyl-11,14,17,20,23,26,29-heptahydroxy-21-[(C-hydroxycarbonimidoyl)methyl]-27-[(1R)-1-hydroxyethyl]-18-[(1H-imidazol-5-yl)methyl]-2,8-dioxo-15-(propan-2-yl)-1,7,10,13,16,19,22,25,28-nonaazatricyclo[28.3.0.0,]tritriaconta-10,13,16,19,22,25,28-heptaen-12-yl]ethanimidate	Generator

Chemical Formula

C₅₁H₆₇N₁₃O₁₂

Average Mass

1054.1760 Da

Monoisotopic Mass

1053.50321 Da

IUPAC Name

2-[(3S,9R,12R,15S,18S,21R,24S,27S,30R)-9,24-dibenzyl-12-(carbamoylmethyl)-27-[(1R)-1-hydroxyethyl]-18-[(1H-imidazol-4-yl)methyl]-2,8,11,14,17,20,23,26,29-nonaoxo-15-(propan-2-yl)-1,7,10,13,16,19,22,25,28-nonaazatricyclo[28.3.0.0^{3,7}]tritriacontan-21-yl]acetamide

Traditional Name

2-[(3S,9R,12R,15S,18S,21R,24S,27S,30R)-9,24-dibenzyl-12-(carbamoylmethyl)-27-[(1R)-1-hydroxyethyl]-18-(1H-imidazol-4-ylmethyl)-15-isopropyl-2,8,11,14,17,20,23,26,29-nonaoxo-1,7,10,13,16,19,22,25,28-nonaazatricyclo[28.3.0.0^{3,7}]tritriacontan-21-yl]acetamide

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC(N)=O)NC1=O)[C@@H](C)O

InChI Identifier

InChI=1S/C51H67N13O12/c1-27(2)41-48(73)59-35(24-40(53)67)45(70)60-36(21-30-14-8-5-9-15-30)50(75)64-19-11-17-38(64)51(76)63-18-10-16-37(63)47(72)62-42(28(3)65)49(74)58-32(20-29-12-6-4-7-13-29)43(68)57-34(23-39(52)66)44(69)56-33(46(71)61-41)22-31-25-54-26-55-31/h4-9,12-15,25-28,32-38,41-42,65H,10-11,16-24H2,1-3H3,(H2,52,66)(H2,53,67)(H,54,55)(H,56,69)(H,57,68)(H,58,74)(H,59,73)(H,60,70)(H,61,71)(H,62,72)/t28-,32+,33+,34-,35-,36-,37-,38+,41+,42+/m1/s1

InChI Key

POVFXEIWKRHEKP-CJTJNDHGSA-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
Annona montana	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Pyrrolidine
Imidazole
Azole
Secondary alcohol
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.03	ALOGPS
logP	-4	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	11.21	ChemAxon
pKa (Strongest Basic)	6.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	379.41 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	267.96 m³·mol⁻¹	ChemAxon
Polarizability	105.54 Å³	ChemAxon
Number of Rings	6	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

162964168

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cyclomontanin C (NP0076385)

MOL for NP0076385 (Cyclomontanin C)

3D MOL for NP0076385 (Cyclomontanin C)

3D SDF for NP0076385 (Cyclomontanin C)

3D-SDF for NP0076385 (Cyclomontanin C)

PDB for NP0076385 (Cyclomontanin C)

3D PDB for NP0076385 (Cyclomontanin C)

SMILES for NP0076385 (Cyclomontanin C)

INCHI for NP0076385 (Cyclomontanin C)

Structure for NP0076385 (Cyclomontanin C)

3D Structure for NP0076385 (Cyclomontanin C)