NP-MRD: Showing NP-Card for 4-hydroxy-n-{11-hydroxy-9-isopropyl-13-methyl-2,8,15,22-tetraoxo-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]heptacos-10-en-12-yl}benzamide (NP0151693)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 08:02:40 UTC

Updated at

2022-09-02 08:02:41 UTC

NP-MRD ID

NP0151693

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-hydroxy-n-{11-hydroxy-9-isopropyl-13-methyl-2,8,15,22-tetraoxo-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]heptacos-10-en-12-yl}benzamide

Description

4-Hydroxy-N-[11-hydroxy-13-methyl-2,8,15,22-tetraoxo-9-(propan-2-yl)-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]Heptacos-10-en-12-yl]benzamide belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. 4-hydroxy-n-{11-hydroxy-9-isopropyl-13-methyl-2,8,15,22-tetraoxo-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]heptacos-10-en-12-yl}benzamide is found in Penicillium brevicompactum. 4-Hydroxy-N-[11-hydroxy-13-methyl-2,8,15,22-tetraoxo-9-(propan-2-yl)-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]Heptacos-10-en-12-yl]benzamide is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161522472D          

 46 50  0  0  0  0            999 V2000
   -0.3138    2.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111    2.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360    2.5118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609    2.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842    1.8162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    3.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392    3.9531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407    4.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3656    4.6863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174    5.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    5.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692    6.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708    6.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475    7.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0957    6.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5190    6.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3874    3.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890    3.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107    2.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4091    1.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    1.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324    1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6573    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0806    0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791   -0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    0.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826    1.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277   -1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261   -1.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012   -1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779   -1.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794   -0.3458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577    1.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312    0.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114   -0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0964    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921    1.0579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095    1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492    2.1026    0.0000 O   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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  1  0  0  0  0
  4 45  1  0  0  0  0
 45 46  2  0  0  0  0
M  END

     RDKit          3D

 91 95  0  0  0  0  0  0  0  0999 V2000
    2.4855   -3.3523    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009   -3.6324   -0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612   -4.3424    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449   -2.3161   -0.9973 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3981   -1.8057   -2.0145 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403   -0.9333   -1.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6003   -1.3045   -2.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4563    0.4367   -1.2783 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2074    0.5367   -0.1526 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795    0.6395    1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951    0.6573    2.1956 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4680    0.7472    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    1.4326   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4631    1.5209   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2521    0.9150    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6506    0.9991    0.6382 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.2293    1.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2797    0.1469    1.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9916    0.9803   -1.2108 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9588    2.2238   -2.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    1.3716    0.0648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830    1.5036    1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184    0.6160    1.9352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9555    2.6915    1.2002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0867    3.9547    1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006    5.0866    1.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9241    5.2992    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7170    4.2289   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036    2.9194    0.1409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9507    2.1060   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1088    2.6844   -0.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498    0.6665   -0.6793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2724    0.3659   -1.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4532    0.5621   -0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3292    0.5670    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580    0.4823    1.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1662   -0.2198    0.4603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510   -1.5465    0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531   -1.7723    1.6538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9836   -2.6980   -0.2439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1631   -3.9856    0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2057   -5.0046   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7922   -4.2852   -1.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0550   -3.1068   -1.2391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8349   -2.5970   -1.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166   -2.3083   -2.9727 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6350   -2.3279    0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044   -4.0221    0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232   -3.6836   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526   -4.2692   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133   -5.0217    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0381   -4.9531    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626   -3.5752    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799   -1.5879   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154   -2.2053   -2.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478    1.1604   -2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294    0.2960    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4896    1.9120   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8797    2.0840   -1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588    1.7571    1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779   -0.2493    2.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799   -0.4104    2.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959    0.2749   -1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    3.0572   -1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371    2.4857   -2.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961    2.1124   -2.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4813    2.6892    2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5778    3.7762    2.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154    4.1908    0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4381    6.0368    1.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116    4.8592    2.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347    6.2844    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9845    5.1841    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067    4.4662   -1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7670    4.3129   -1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1357    0.3628   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1797   -0.5823   -1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878    1.1517   -2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1680   -0.2786   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0531    1.4684   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8190    1.4848    1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9280   -0.2662    1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9908   -0.0250    2.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4884    1.4668    1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0052   -2.6493   -0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830   -3.9562    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751   -4.1252    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -5.8903   -0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2602   -5.3765   -0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200   -4.9527   -2.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6713   -3.8262   -2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  8 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45  4  1  0
 18 12  1  0
 29 24  1  0
 37 32  1  0
 44 40  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  1
  5 55  1  0
  8 56  1  6
  9 57  1  0
 13 58  1  0
 14 59  1  0
 16 60  1  0
 17 61  1  0
 18 62  1  0
 19 63  1  6
 20 64  1  0
 20 65  1  0
 20 66  1  0
 24 67  1  1
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 32 76  1  6
 33 77  1  0
 33 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  0
 35 82  1  0
 36 83  1  0
 36 84  1  0
 40 85  1  6
 41 86  1  0
 41 87  1  0
 42 88  1  0
 42 89  1  0
 43 90  1  0
 43 91  1  0
M  END


  Mrv1533004161522472D          

 46 50  0  0  0  0            999 V2000
   -0.3138    2.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111    2.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360    2.5118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609    2.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842    1.8162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    3.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392    3.9531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407    4.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3656    4.6863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174    5.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    5.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692    6.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708    6.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475    7.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0957    6.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5190    6.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3874    3.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890    3.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107    2.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4091    1.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    1.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324    1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6573    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0806    0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791   -0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    0.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826    1.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277   -1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261   -1.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012   -1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779   -1.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794   -0.3458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577    1.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312    0.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114   -0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0964    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921    1.0579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095    1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492    2.1026    0.0000 O   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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  1  0  0  0  0
  4 45  1  0  0  0  0
 45 46  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0151693

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1NC(=O)C(NC(=O)C2=CC=C(O)C=C2)C(C)OC(=O)C2CCCCN2C(=O)C2CCCCN2C(=O)C2CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H45N5O8/c1-19(2)26-32(44)37-18-8-11-24(37)30(42)36-16-6-4-9-23(36)31(43)38-17-7-5-10-25(38)33(45)46-20(3)27(29(41)34-26)35-28(40)21-12-14-22(39)15-13-21/h12-15,19-20,23-27,39H,4-11,16-18H2,1-3H3,(H,34,41)(H,35,40)

> <INCHI_KEY>
RQAOOOGBRZTWIS-UHFFFAOYSA-N

> <FORMULA>
C33H45N5O8

> <MOLECULAR_WEIGHT>
639.75

> <EXACT_MASS>
639.326813429

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
64.98024838903189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-N-[13-methyl-2,8,11,15,22-pentaoxo-9-(propan-2-yl)-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]heptacosan-12-yl]benzamide

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.273433882666666

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.133263531829993

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.465584461293828

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1506180423263306

> <JCHEM_POLAR_SURFACE_AREA>
165.66000000000003

> <JCHEM_REFRACTIVITY>
165.5173

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-N-{9-isopropyl-13-methyl-2,8,11,15,22-pentaoxo-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]heptacosan-12-yl}benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -0.586   4.642   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.954   4.665   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.704   6.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.744   3.343   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.494   4.689   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.034   4.712   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.824   3.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.783   6.057   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.993   7.379   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.743   8.724   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.283   8.748   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.953  10.046   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.413  10.023   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.623  11.345   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.372  12.690   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.582  14.012   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.912  12.713   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.702  11.391   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.323   6.081   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.073   7.426   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.113   4.759   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.364   3.414   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.132   2.490   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.154   2.092   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.694   2.115   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.484   0.793   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.734  -0.552   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.194  -0.575   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       6.404   0.747   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       4.864   0.723   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.074   2.045   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.115  -0.622   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.905  -1.944   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.155  -3.289   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.616  -3.313   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.825  -1.991   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       2.575  -0.645   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       1.785   0.676   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.534   2.022   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.245   0.653   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.768  -0.507   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.184   0.098   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.047   1.632   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      -0.545   1.975   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0       0.204   3.320   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.212   3.925   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   45                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   12                                                       
CONECT   19    8   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32   38                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   44                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   40   45                                                  
CONECT   45   44    4   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₅N₅O₈

Average Mass

639.7500 Da

Monoisotopic Mass

639.32681 Da

IUPAC Name

4-hydroxy-N-[13-methyl-2,8,11,15,22-pentaoxo-9-(propan-2-yl)-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]heptacosan-12-yl]benzamide

Traditional Name

4-hydroxy-N-{9-isopropyl-13-methyl-2,8,11,15,22-pentaoxo-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]heptacosan-12-yl}benzamide

CAS Registry Number

Not Available

SMILES

CC(C)C1NC(=O)C(NC(=O)C2=CC=C(O)C=C2)C(C)OC(=O)C2CCCCN2C(=O)C2CCCCN2C(=O)C2CCCN2C1=O

InChI Identifier

InChI=1S/C33H45N5O8/c1-19(2)26-32(44)37-18-8-11-24(37)30(42)36-16-6-4-9-23(36)31(43)38-17-7-5-10-25(38)33(45)46-20(3)27(29(41)34-26)35-28(40)21-12-14-22(39)15-13-21/h12-15,19-20,23-27,39H,4-11,16-18H2,1-3H3,(H,34,41)(H,35,40)

InChI Key

RQAOOOGBRZTWIS-UHFFFAOYSA-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
Penicillium brevicompactum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Secondary alcohol
1,2-diol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	1.66	ALOGPS
logP	1.27	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	8.47	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	165.66 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	165.52 m³·mol⁻¹	ChemAxon
Polarizability	64.98 Å³	ChemAxon
Number of Rings	5	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

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

73802605

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-hydroxy-n-{11-hydroxy-9-isopropyl-13-methyl-2,8,15,22-tetraoxo-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]heptacos-10-en-12-yl}benzamide (NP0151693)

MOL for NP0151693 (4-hydroxy-n-{11-hydroxy-9-isopropyl-13-methyl-2,8,15,22-tetraoxo-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]heptacos-10-en-12-yl}benzamide)

3D MOL for NP0151693 (4-hydroxy-n-{11-hydroxy-9-isopropyl-13-methyl-2,8,15,22-tetraoxo-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]heptacos-10-en-12-yl}benzamide)

3D SDF for NP0151693 (4-hydroxy-n-{11-hydroxy-9-isopropyl-13-methyl-2,8,15,22-tetraoxo-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]heptacos-10-en-12-yl}benzamide)

3D-SDF for NP0151693 (4-hydroxy-n-{11-hydroxy-9-isopropyl-13-methyl-2,8,15,22-tetraoxo-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]heptacos-10-en-12-yl}benzamide)

PDB for NP0151693 (4-hydroxy-n-{11-hydroxy-9-isopropyl-13-methyl-2,8,15,22-tetraoxo-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]heptacos-10-en-12-yl}benzamide)

3D PDB for NP0151693 (4-hydroxy-n-{11-hydroxy-9-isopropyl-13-methyl-2,8,15,22-tetraoxo-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]heptacos-10-en-12-yl}benzamide)

SMILES for NP0151693 (4-hydroxy-n-{11-hydroxy-9-isopropyl-13-methyl-2,8,15,22-tetraoxo-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]heptacos-10-en-12-yl}benzamide)

INCHI for NP0151693 (4-hydroxy-n-{11-hydroxy-9-isopropyl-13-methyl-2,8,15,22-tetraoxo-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]heptacos-10-en-12-yl}benzamide)

Structure for NP0151693 (4-hydroxy-n-{11-hydroxy-9-isopropyl-13-methyl-2,8,15,22-tetraoxo-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]heptacos-10-en-12-yl}benzamide)

3D Structure for NP0151693 (4-hydroxy-n-{11-hydroxy-9-isopropyl-13-methyl-2,8,15,22-tetraoxo-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]heptacos-10-en-12-yl}benzamide)