NP-MRD: Showing NP-Card for Arylomycin A3 (NP0004291)

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Record Information

Version

2.0

Created at

2020-12-09 01:47:58 UTC

Updated at

2021-07-15 16:48:47 UTC

NP-MRD ID

NP0004291

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Arylomycin A3

Provided By

NPAtlas

Description

Arylomycin A3 is found in Streptomyces sp. Tue 6075. Based on a literature review very few articles have been published on (11S)-14-(2-{[(2R)-2-{[(2R)-1,3-dihydroxy-2-(N-methyldodecanamido)propylidene]amino}-1-hydroxypropylidene]amino}-N-methylacetamido)-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1²,⁶]Icosa-1(18),2,4,6(20),9,12,15(19),16-octaene-8-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117513D          

119121  0  0  0  0            999 V2000
   13.2888    1.6451    1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1282    2.0161    0.5489 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9009    1.2019    0.9519 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1493   -0.2601    0.8123 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4590   -0.7002   -0.5850 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2591   -0.3816   -1.5142 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6152   -0.8614   -2.8585 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7277   -0.6516   -4.0093 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3477   -1.1850   -3.9693 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4224   -0.5300   -3.0131 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0463   -1.2488   -3.0178 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2309   -0.5022   -2.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2588    0.7510   -2.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4477   -1.1025   -1.0167 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4877   -2.5490   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340   -0.2795   -0.1653 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2775   -0.2204    1.2465 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3853   -1.4745    1.8056 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847   -0.8109   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9560   -1.9171   -0.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013   -0.0641    0.6271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588   -0.6062    0.7817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9074   -0.0985   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713   -0.1209    2.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591    1.0968    2.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685   -0.9891    2.8993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781   -0.6458    4.1122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1751    0.1324    4.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3539    0.4465    5.6084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1412    0.5870    3.4435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1853    1.4629    4.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2391    0.2431    2.0750 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3331    1.3570    1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386    1.8215    0.8603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3435    1.9771    0.4004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1671    1.9332   -0.7975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7684    0.8415   -1.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5497    2.3488   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4861    3.5089    0.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8529    2.0228   -0.9308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7860    2.0824   -2.0297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2153    2.4151   -3.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9996    2.6626   -3.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9696    2.4741   -4.5011 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6928    0.8715   -2.0309 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3119   -0.2120   -1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3949   -0.6489   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2268   -1.4459    0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9461   -1.7855    1.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7844   -2.5556    2.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8804   -1.3350    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0349   -0.5605   -0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5519   -1.4970    1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6708   -0.4222    1.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4407   -0.7341    1.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0601   -2.0833    2.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9377   -3.1294    1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2162   -2.8326    1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0088   -3.9117    1.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0792    2.3920    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6115    0.6337    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9089    1.7273    2.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8950    3.0821    0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4321    1.8142   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7608    1.4136    2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9926    1.5103    0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2385   -0.8106    1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9944   -0.5885    1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3230   -0.1941   -1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5924   -1.7938   -0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0205    0.6657   -1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4477   -1.0016   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6169   -0.3699   -3.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8880   -1.9680   -2.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1956   -1.0986   -4.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6317    0.4532   -4.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8876   -1.0589   -5.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3407   -2.3011   -3.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2020    0.5377   -3.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7101   -0.4849   -1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2418   -2.2830   -2.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6024   -1.1730   -4.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580   -2.9387   -1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5227   -2.8804   -0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605   -2.9612   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    0.7613   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644    0.3774    1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2121    0.3380    1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851   -1.7104    2.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475    0.8647    1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043   -1.6885    0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961   -0.4959   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9391   -0.4253   -0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533    0.9972   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4212   -2.0044    2.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193   -0.1741    4.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356   -1.6101    4.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8469    1.8844    3.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6513    0.8573    4.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6838    2.3141    4.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3485   -0.3518    1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6847    2.9040    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6944    2.8704   -1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4042    0.6793   -2.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7976   -0.1205   -1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6822    0.9161   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3948    1.6276   -0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4964    2.9671   -1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9654    2.6080   -4.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7860    0.4725   -3.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7338    1.2658   -1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4350   -0.3877   -0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0849   -1.7735    1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5510   -2.8704    2.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1563   -0.3646   -1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0486    0.6646    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0415   -2.3047    2.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6148   -4.1475    1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8775   -3.9575    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  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
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 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
 36 37  1  0  0  0  0
 36 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  2  0  0  0  0
 42 44  1  0  0  0  0
 41 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 55 32  1  0  0  0  0
 52 46  2  0  0  0  0
 58 53  2  0  0  0  0
  1 60  1  0  0  0  0
  1 61  1  0  0  0  0
  1 62  1  0  0  0  0
  2 63  1  0  0  0  0
  2 64  1  0  0  0  0
  3 65  1  0  0  0  0
  3 66  1  0  0  0  0
  4 67  1  0  0  0  0
  4 68  1  0  0  0  0
  5 69  1  0  0  0  0
  5 70  1  0  0  0  0
  6 71  1  0  0  0  0
  6 72  1  0  0  0  0
  7 73  1  0  0  0  0
  7 74  1  0  0  0  0
  8 75  1  0  0  0  0
  8 76  1  0  0  0  0
  9 77  1  0  0  0  0
  9 78  1  0  0  0  0
 10 79  1  0  0  0  0
 10 80  1  0  0  0  0
 11 81  1  0  0  0  0
 11 82  1  0  0  0  0
 15 83  1  0  0  0  0
 15 84  1  0  0  0  0
 15 85  1  0  0  0  0
 16 86  1  6  0  0  0
 17 87  1  0  0  0  0
 17 88  1  0  0  0  0
 18 89  1  0  0  0  0
 21 90  1  0  0  0  0
 22 91  1  1  0  0  0
 23 92  1  0  0  0  0
 23 93  1  0  0  0  0
 23 94  1  0  0  0  0
 26 95  1  0  0  0  0
 27 96  1  0  0  0  0
 27 97  1  0  0  0  0
 31 98  1  0  0  0  0
 31 99  1  0  0  0  0
 31100  1  0  0  0  0
 32101  1  6  0  0  0
 35102  1  0  0  0  0
 36103  1  6  0  0  0
 37104  1  0  0  0  0
 37105  1  0  0  0  0
 37106  1  0  0  0  0
 40107  1  0  0  0  0
 41108  1  1  0  0  0
 44109  1  0  0  0  0
 45110  1  0  0  0  0
 45111  1  0  0  0  0
 47112  1  0  0  0  0
 48113  1  0  0  0  0
 50114  1  0  0  0  0
 52115  1  0  0  0  0
 54116  1  0  0  0  0
 56117  1  0  0  0  0
 57118  1  0  0  0  0
 59119  1  0  0  0  0
M  END

     RDKit          3D

119121  0  0  0  0  0  0  0  0999 V2000
   13.2888    1.6451    1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1282    2.0161    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9009    1.2019    0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1493   -0.2601    0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -0.7002   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2591   -0.3816   -1.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6152   -0.8614   -2.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7277   -0.6516   -4.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3477   -1.1850   -3.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4224   -0.5300   -3.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463   -1.2488   -3.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2309   -0.5022   -2.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2588    0.7510   -2.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4477   -1.1025   -1.0167 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4877   -2.5490   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340   -0.2795   -0.1653 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2775   -0.2204    1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3853   -1.4745    1.8056 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117513D          

119121  0  0  0  0            999 V2000
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   12.4321    1.8142   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7608    1.4136    2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9926    1.5103    0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2385   -0.8106    1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9944   -0.5885    1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3230   -0.1941   -1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5924   -1.7938   -0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0205    0.6657   -1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4477   -1.0016   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6169   -0.3699   -3.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8880   -1.9680   -2.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1956   -1.0986   -4.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6317    0.4532   -4.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8876   -1.0589   -5.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3407   -2.3011   -3.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7101   -0.4849   -1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6851   -1.7104    2.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0043   -1.6885    0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
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 59119  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004291

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N(C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])[H])C2=C([H])C(=C(O[H])C([H])=C2[H])C2=C(O[H])C([H])=C([H])C(=C2[H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H60N6O11/c1-6-7-8-9-10-11-12-13-14-15-35(52)47(4)32(24-49)40(56)44-25(2)38(54)43-23-36(53)48(5)37-28-17-19-34(51)30(22-28)29-20-27(16-18-33(29)50)21-31(42(58)59)46-39(55)26(3)45-41(37)57/h16-20,22,25-26,31-32,37,49-51H,6-15,21,23-24H2,1-5H3,(H,43,54)(H,44,56)(H,45,57)(H,46,55)(H,58,59)/t25-,26+,31-,32-,37+/m1/s1

> <INCHI_KEY>
QAHUKEDKLUUKAN-GYPJZMARSA-N

> <FORMULA>
C42H60N6O11

> <MOLECULAR_WEIGHT>
824.973

> <EXACT_MASS>
824.432006776

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
89.49400436409735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8R,14S)-3,18-dihydroxy-14-{2-[(2R)-2-[(2R)-3-hydroxy-2-(N-methyldodecanamido)propanamido]propanamido]-N-methylacetamido}-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1^{2,6}]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.1817124890000024

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.677063920800661

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.535352999210764

> <JCHEM_PKA_STRONGEST_BASIC>
-2.847449974310183

> <JCHEM_POLAR_SURFACE_AREA>
255.00999999999996

> <JCHEM_REFRACTIVITY>
216.83020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8R,14S)-3,18-dihydroxy-14-{2-[(2R)-2-[(2R)-3-hydroxy-2-(N-methyldodecanamido)propanamido]propanamido]-N-methylacetamido}-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1^{2,6}]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

119121  0  0  0  0  0  0  0  0999 V2000
   13.2888    1.6451    1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1282    2.0161    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9009    1.2019    0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1493   -0.2601    0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -0.7002   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2591   -0.3816   -1.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6152   -0.8614   -2.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7277   -0.6516   -4.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3477   -1.1850   -3.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4224   -0.5300   -3.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463   -1.2488   -3.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2309   -0.5022   -2.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2588    0.7510   -2.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4477   -1.1025   -1.0167 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4877   -2.5490   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340   -0.2795   -0.1653 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2775   -0.2204    1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3853   -1.4745    1.8056 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847   -0.8109   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9560   -1.9171   -0.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013   -0.0641    0.6271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588   -0.6062    0.7817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9074   -0.0985   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713   -0.1209    2.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591    1.0968    2.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685   -0.9891    2.8993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781   -0.6458    4.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751    0.1324    4.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3539    0.4465    5.6084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1412    0.5870    3.4435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1853    1.4629    4.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2391    0.2431    2.0750 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3331    1.3570    1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386    1.8215    0.8603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3435    1.9771    0.4004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1671    1.9332   -0.7975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7684    0.8415   -1.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5497    2.3488   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4861    3.5089    0.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8529    2.0228   -0.9308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7860    2.0824   -2.0297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2153    2.4151   -3.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9996    2.6626   -3.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9696    2.4741   -4.5011 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6928    0.8715   -2.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3119   -0.2120   -1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3949   -0.6489   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2268   -1.4459    0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9461   -1.7855    1.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7844   -2.5556    2.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8804   -1.3350    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0349   -0.5605   -0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5519   -1.4970    1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6708   -0.4222    1.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4407   -0.7341    1.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      13.289   1.645   1.459  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.128   2.016   0.549  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.901   1.202   0.952  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.149  -0.260   0.812  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.459  -0.700  -0.585  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.259  -0.382  -1.514  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.615  -0.861  -2.858  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.728  -0.652  -4.009  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.348  -1.185  -3.969  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.422  -0.530  -3.013  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.046  -1.249  -3.018  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.231  -0.502  -2.023  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.259   0.751  -2.114  0.00  0.00           O+0
HETATM   14  N   UNK     0       4.448  -1.103  -1.017  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.488  -2.549  -0.921  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.634  -0.280  -0.165  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.277  -0.220   1.246  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.385  -1.474   1.806  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.285  -0.811  -0.061  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.956  -1.917  -0.555  0.00  0.00           O+0
HETATM   21  N   UNK     0       1.301  -0.064   0.627  0.00  0.00           N+0
HETATM   22  C   UNK     0      -0.059  -0.606   0.782  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.907  -0.099  -0.391  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.671  -0.121   2.020  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.559   1.097   2.305  0.00  0.00           O+0
HETATM   26  N   UNK     0      -1.369  -0.989   2.899  0.00  0.00           N+0
HETATM   27  C   UNK     0      -1.978  -0.646   4.112  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.175   0.132   4.308  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.354   0.447   5.608  0.00  0.00           O+0
HETATM   30  N   UNK     0      -4.141   0.587   3.443  0.00  0.00           N+0
HETATM   31  C   UNK     0      -5.185   1.463   4.049  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.239   0.243   2.075  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.333   1.357   1.085  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.139   1.821   0.860  0.00  0.00           O+0
HETATM   35  N   UNK     0      -5.343   1.977   0.400  0.00  0.00           N+0
HETATM   36  C   UNK     0      -6.167   1.933  -0.798  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.768   0.842  -1.703  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.550   2.349  -0.639  0.00  0.00           C+0
HETATM   39  O   UNK     0      -7.486   3.509   0.085  0.00  0.00           O+0
HETATM   40  N   UNK     0      -8.853   2.023  -0.931  0.00  0.00           N+0
HETATM   41  C   UNK     0      -9.786   2.082  -2.030  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.215   2.415  -3.335  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.000   2.663  -3.446  0.00  0.00           O+0
HETATM   44  O   UNK     0      -9.970   2.474  -4.501  0.00  0.00           O+0
HETATM   45  C   UNK     0     -10.693   0.872  -2.031  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.312  -0.212  -1.059  0.00  0.00           C+0
HETATM   47  C   UNK     0     -11.395  -0.649  -0.295  0.00  0.00           C+0
HETATM   48  C   UNK     0     -11.227  -1.446   0.857  0.00  0.00           C+0
HETATM   49  C   UNK     0      -9.946  -1.786   1.227  0.00  0.00           C+0
HETATM   50  O   UNK     0      -9.784  -2.556   2.366  0.00  0.00           O+0
HETATM   51  C   UNK     0      -8.880  -1.335   0.446  0.00  0.00           C+0
HETATM   52  C   UNK     0      -9.035  -0.561  -0.714  0.00  0.00           C+0
HETATM   53  C   UNK     0      -7.552  -1.497   1.194  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.671  -0.422   1.488  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.441  -0.734   1.917  0.00  0.00           C+0
HETATM   56  C   UNK     0      -5.060  -2.083   2.092  0.00  0.00           C+0
HETATM   57  C   UNK     0      -5.938  -3.129   1.818  0.00  0.00           C+0
HETATM   58  C   UNK     0      -7.216  -2.833   1.353  0.00  0.00           C+0
HETATM   59  O   UNK     0      -8.009  -3.912   1.086  0.00  0.00           O+0
HETATM   60  H   UNK     0      14.079   2.392   1.292  0.00  0.00           H+0
HETATM   61  H   UNK     0      13.611   0.634   1.211  0.00  0.00           H+0
HETATM   62  H   UNK     0      12.909   1.727   2.521  0.00  0.00           H+0
HETATM   63  H   UNK     0      11.895   3.082   0.668  0.00  0.00           H+0
HETATM   64  H   UNK     0      12.432   1.814  -0.489  0.00  0.00           H+0
HETATM   65  H   UNK     0      10.761   1.414   2.047  0.00  0.00           H+0
HETATM   66  H   UNK     0       9.993   1.510   0.442  0.00  0.00           H+0
HETATM   67  H   UNK     0      10.239  -0.811   1.168  0.00  0.00           H+0
HETATM   68  H   UNK     0      11.994  -0.589   1.457  0.00  0.00           H+0
HETATM   69  H   UNK     0      12.323  -0.194  -1.010  0.00  0.00           H+0
HETATM   70  H   UNK     0      11.592  -1.794  -0.604  0.00  0.00           H+0
HETATM   71  H   UNK     0      10.021   0.666  -1.384  0.00  0.00           H+0
HETATM   72  H   UNK     0       9.448  -1.002  -1.022  0.00  0.00           H+0
HETATM   73  H   UNK     0      11.617  -0.370  -3.115  0.00  0.00           H+0
HETATM   74  H   UNK     0      10.888  -1.968  -2.743  0.00  0.00           H+0
HETATM   75  H   UNK     0      10.196  -1.099  -4.959  0.00  0.00           H+0
HETATM   76  H   UNK     0       9.632   0.453  -4.266  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.888  -1.059  -5.016  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.341  -2.301  -3.755  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.202   0.538  -3.362  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.710  -0.485  -1.990  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.242  -2.283  -2.762  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.602  -1.173  -4.035  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.958  -2.939  -1.837  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.523  -2.880  -0.969  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.961  -2.961  -0.048  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.674   0.761  -0.497  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.564   0.377   1.856  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.212   0.338   1.176  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.685  -1.710   2.434  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.548   0.865   1.018  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.004  -1.688   0.639  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.496  -0.496  -1.345  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.939  -0.425  -0.196  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.853   0.997  -0.341  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.421  -2.004   2.584  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.119  -0.174   4.748  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.136  -1.610   4.758  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.847   1.884   3.295  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.651   0.857   4.840  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.684   2.314   4.557  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.349  -0.352   1.830  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.685   2.904   0.930  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.694   2.870  -1.388  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.404   0.679  -2.595  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.798  -0.121  -1.156  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.682   0.916  -2.010  0.00  0.00           H+0
HETATM  107  H   UNK     0      -9.395   1.628  -0.047  0.00  0.00           H+0
HETATM  108  H   UNK     0     -10.496   2.967  -1.847  0.00  0.00           H+0
HETATM  109  H   UNK     0     -10.965   2.608  -4.397  0.00  0.00           H+0
HETATM  110  H   UNK     0     -10.786   0.473  -3.028  0.00  0.00           H+0
HETATM  111  H   UNK     0     -11.734   1.266  -1.797  0.00  0.00           H+0
HETATM  112  H   UNK     0     -12.435  -0.388  -0.563  0.00  0.00           H+0
HETATM  113  H   UNK     0     -12.085  -1.774   1.419  0.00  0.00           H+0
HETATM  114  H   UNK     0     -10.551  -2.870   2.901  0.00  0.00           H+0
HETATM  115  H   UNK     0      -8.156  -0.365  -1.429  0.00  0.00           H+0
HETATM  116  H   UNK     0      -7.049   0.665   1.513  0.00  0.00           H+0
HETATM  117  H   UNK     0      -4.042  -2.305   2.458  0.00  0.00           H+0
HETATM  118  H   UNK     0      -5.615  -4.147   1.971  0.00  0.00           H+0
HETATM  119  H   UNK     0      -8.877  -3.958   0.639  0.00  0.00           H+0
CONECT    1    2   60   61   62                                             
CONECT    2    1    3   63   64                                             
CONECT    3    2    4   65   66                                             
CONECT    4    3    5   67   68                                             
CONECT    5    4    6   69   70                                             
CONECT    6    5    7   71   72                                             
CONECT    7    6    8   73   74                                             
CONECT    8    7    9   75   76                                             
CONECT    9    8   10   77   78                                             
CONECT   10    9   11   79   80                                             
CONECT   11   10   12   81   82                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14   83   84   85                                             
CONECT   16   14   17   19   86                                             
CONECT   17   16   18   87   88                                             
CONECT   18   17   89                                                       
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   90                                                  
CONECT   22   21   23   24   91                                             
CONECT   23   22   92   93   94                                             
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   95                                                  
CONECT   27   26   28   96   97                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30   98   99  100                                             
CONECT   32   30   33   55  101                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36  102                                                  
CONECT   36   35   37   38  103                                             
CONECT   37   36  104  105  106                                             
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41  107                                                  
CONECT   41   40   42   45  108                                             
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42  109                                                       
CONECT   45   41   46  110  111                                             
CONECT   46   45   47   52                                                  
CONECT   47   46   48  112                                                  
CONECT   48   47   49  113                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49  114                                                       
CONECT   51   49   52   53                                                  
CONECT   52   51   46  115                                                  
CONECT   53   51   54   58                                                  
CONECT   54   53   55  116                                                  
CONECT   55   54   56   32                                                  
CONECT   56   55   57  117                                                  
CONECT   57   56   58  118                                                  
CONECT   58   57   59   53                                                  
CONECT   59   58  119                                                       
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    2                                                            
CONECT   64    2                                                            
CONECT   65    3                                                            
CONECT   66    3                                                            
CONECT   67    4                                                            
CONECT   68    4                                                            
CONECT   69    5                                                            
CONECT   70    5                                                            
CONECT   71    6                                                            
CONECT   72    6                                                            
CONECT   73    7                                                            
CONECT   74    7                                                            
CONECT   75    8                                                            
CONECT   76    8                                                            
CONECT   77    9                                                            
CONECT   78    9                                                            
CONECT   79   10                                                            
CONECT   80   10                                                            
CONECT   81   11                                                            
CONECT   82   11                                                            
CONECT   83   15                                                            
CONECT   84   15                                                            
CONECT   85   15                                                            
CONECT   86   16                                                            
CONECT   87   17                                                            
CONECT   88   17                                                            
CONECT   89   18                                                            
CONECT   90   21                                                            
CONECT   91   22                                                            
CONECT   92   23                                                            
CONECT   93   23                                                            
CONECT   94   23                                                            
CONECT   95   26                                                            
CONECT   96   27                                                            
CONECT   97   27                                                            
CONECT   98   31                                                            
CONECT   99   31                                                            
CONECT  100   31                                                            
CONECT  101   32                                                            
CONECT  102   35                                                            
CONECT  103   36                                                            
CONECT  104   37                                                            
CONECT  105   37                                                            
CONECT  106   37                                                            
CONECT  107   40                                                            
CONECT  108   41                                                            
CONECT  109   44                                                            
CONECT  110   45                                                            
CONECT  111   45                                                            
CONECT  112   47                                                            
CONECT  113   48                                                            
CONECT  114   50                                                            
CONECT  115   52                                                            
CONECT  116   54                                                            
CONECT  117   56                                                            
CONECT  118   57                                                            
CONECT  119   59                                                            
MASTER        0    0    0    0    0    0    0    0  119    0  242    0
END

RDKit          3D

119121  0  0  0  0  0  0  0  0999 V2000
   13.2888    1.6451    1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1282    2.0161    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9009    1.2019    0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1493   -0.2601    0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -0.7002   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2591   -0.3816   -1.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6152   -0.8614   -2.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7277   -0.6516   -4.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3477   -1.1850   -3.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4224   -0.5300   -3.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463   -1.2488   -3.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2309   -0.5022   -2.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2588    0.7510   -2.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4477   -1.1025   -1.0167 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4877   -2.5490   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340   -0.2795   -0.1653 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.6115    0.6337    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5924   -1.7938   -0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
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 18 89  1  0
 21 90  1  0
 22 91  1  1
 23 92  1  0
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 26 95  1  0
 27 96  1  0
 27 97  1  0
 31 98  1  0
 31 99  1  0
 31100  1  0
 32101  1  6
 35102  1  0
 36103  1  6
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 37105  1  0
 37106  1  0
 40107  1  0
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 44109  1  0
 45110  1  0
 45111  1  0
 47112  1  0
 48113  1  0
 50114  1  0
 52115  1  0
 54116  1  0
 56117  1  0
 57118  1  0
 59119  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(11S)-14-(2-{[(2R)-2-{[(2R)-1,3-dihydroxy-2-(N-methyldodecanamido)propylidene]amino}-1-hydroxypropylidene]amino}-N-methylacetamido)-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1,]icosa-1(18),2,4,6(20),9,12,15(19),16-octaene-8-carboxylate	Generator

Chemical Formula

C₄₂H₆₀N₆O₁₁

Average Mass

824.9730 Da

Monoisotopic Mass

824.43201 Da

IUPAC Name

(8R,14S)-3,18-dihydroxy-14-{2-[(2R)-2-[(2R)-3-hydroxy-2-(N-methyldodecanamido)propanamido]propanamido]-N-methylacetamido}-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1^{2,6}]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)C1C2=CC=C(O)C(=C2)C2=CC(CC(NC(=O)[C@H](C)NC1=O)C(O)=O)=CC=C2O

InChI Identifier

InChI=1S/C42H60N6O11/c1-6-7-8-9-10-11-12-13-14-15-35(52)47(4)32(24-49)40(56)44-25(2)38(54)43-23-36(53)48(5)37-28-17-19-34(51)30(22-28)29-20-27(16-18-33(29)50)21-31(42(58)59)46-39(55)26(3)45-41(37)57/h16-20,22,25-26,31-32,37,49-51H,6-15,21,23-24H2,1-5H3,(H,43,54)(H,44,56)(H,45,57)(H,46,55)(H,58,59)/t25-,26+,31?,32-,37?/m1/s1

InChI Key

QAHUKEDKLUUKAN-GYPJZMARSA-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
Streptomyces sp. Tue 6075	NPAtlas	12195962

Species Where Detected

Species Name	Source	Reference
Streptomyces sp. Tu 6075	KNApSAcK Database	22123792

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.16	ALOGPS
logP	2.18	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.54	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	255.01 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	216.83 m³·mol⁻¹	ChemAxon
Polarizability	89.49 Å³	ChemAxon
Number of Rings	3	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

NPAtlas ID

NPA019845

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9139119

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10963907

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Arylomycin A3 (NP0004291)

MOL for NP0004291 (Arylomycin A3)

3D MOL for NP0004291 (Arylomycin A3)

3D SDF for NP0004291 (Arylomycin A3)

3D-SDF for NP0004291 (Arylomycin A3)

PDB for NP0004291 (Arylomycin A3)

3D PDB for NP0004291 (Arylomycin A3)

SMILES for NP0004291 (Arylomycin A3)

INCHI for NP0004291 (Arylomycin A3)

Structure for NP0004291 (Arylomycin A3)

3D Structure for NP0004291 (Arylomycin A3)