NP-MRD: Showing NP-Card for (1s,9s,12r,14e,16r,17r,19s,20e,22s,24s,26r,27r,28r,30r,33r)-15-ethyl-1,16,22,24,26,28-hexahydroxy-12-[(2e,4s,5s)-5-hydroxy-4-methylhex-2-en-2-yl]-17,19,21,27,33-pentamethyl-11,34-dioxa-4-azatricyclo[28.3.1.0⁴,⁹]tetratriaconta-14,20-diene-2,3,10-trione (NP0187686)

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Record Information

Version

2.0

Created at

2022-09-04 03:54:16 UTC

Updated at

2022-09-04 03:54:16 UTC

NP-MRD ID

NP0187686

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,9s,12r,14e,16r,17r,19s,20e,22s,24s,26r,27r,28r,30r,33r)-15-ethyl-1,16,22,24,26,28-hexahydroxy-12-[(2e,4s,5s)-5-hydroxy-4-methylhex-2-en-2-yl]-17,19,21,27,33-pentamethyl-11,34-dioxa-4-azatricyclo[28.3.1.0⁴,⁹]tetratriaconta-14,20-diene-2,3,10-trione

Description

(1S,9S,12R,14E,16R,17R,19S,20E,22S,24S,26R,27R,28R,30R,33R)-15-ethyl-1,16,22,24,26,28-hexahydroxy-12-[(4S,5S)-5-hydroxy-4-methylhex-2-en-2-yl]-17,19,21,27,33-pentamethyl-11,34-dioxa-4-azatricyclo[28.3.1.0⁴,⁹]Tetratriaconta-14,20-diene-2,3,10-trione belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group. (1s,9s,12r,14e,16r,17r,19s,20e,22s,24s,26r,27r,28r,30r,33r)-15-ethyl-1,16,22,24,26,28-hexahydroxy-12-[(2e,4s,5s)-5-hydroxy-4-methylhex-2-en-2-yl]-17,19,21,27,33-pentamethyl-11,34-dioxa-4-azatricyclo[28.3.1.0⁴,⁹]tetratriaconta-14,20-diene-2,3,10-trione is found in Streptomyces hygroscopicus. Based on a literature review very few articles have been published on (1S,9S,12R,14E,16R,17R,19S,20E,22S,24S,26R,27R,28R,30R,33R)-15-ethyl-1,16,22,24,26,28-hexahydroxy-12-[(4S,5S)-5-hydroxy-4-methylhex-2-en-2-yl]-17,19,21,27,33-pentamethyl-11,34-dioxa-4-azatricyclo[28.3.1.0⁴,⁹]Tetratriaconta-14,20-diene-2,3,10-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042205542D          

 58 60  0  0  1  0            999 V2000
   12.5591    0.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8226   -0.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6314   -0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7517   -1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0127   -1.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4356   -0.8714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0758   -1.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2529   -1.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5387   -2.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1789   -3.0390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6419   -3.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3560   -3.0986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9962   -3.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8930   -2.4157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5379   -0.7754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1713   -0.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6281    0.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3480    0.0157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8912   -0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0679   -0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7013    0.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0889    1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9814    0.7548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1580    0.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847    0.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7914    1.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2482    2.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9681    1.5980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3347    0.8589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6015    2.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7781    2.3891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3214    1.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6880    0.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5113    0.9109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8779    0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4115    3.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8683    3.8152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5017    4.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6916    3.7631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0582    3.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1484    4.4501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7818    5.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9717    4.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3383    3.6590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8816    2.9720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1617    3.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5283    2.8679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0715    2.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3516    2.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8084    3.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7182    2.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5416    2.0247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9984    2.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9082    1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7316    1.2336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1883    1.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0982    0.4945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9225    0.4604    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  6  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  6  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 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
 52 53  1  1  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  1  0  0  0
 55 57  1  0  0  0  0
  3 57  1  0  0  0  0
 57 58  1  1  0  0  0
M  END

     RDKit          3D

133135  0  0  0  0  0  0  0  0999 V2000
    6.1440    3.4914   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1320    3.4632    0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101    2.9595    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210    1.8688    0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3804    0.9874    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255   -0.4752    0.6750 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8334   -0.8776   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6776   -0.7874   -1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9374   -1.2789    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2176   -1.7146   -0.1147 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3037   -0.7819    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5236   -1.7966   -1.5436 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0003   -2.2980   -1.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4992   -0.5959   -2.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4930   -1.1831    0.3655 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003   -2.0498    1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399   -1.8070    1.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1381   -3.4591    1.2073 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6496   -3.5617    1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730   -4.9541    2.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170   -5.9681    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7582   -5.4007   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8834   -4.2626    0.0297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228   -4.0181   -0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360   -4.2336   -2.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704   -3.5683   -0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453   -2.5485   -1.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784   -4.1652    0.1992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9087   -4.5295    1.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4848   -3.2776    0.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7507   -3.6768    0.1564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8952   -4.0536   -1.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9502   -5.1998   -1.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802   -5.4282   -0.3693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9779   -6.3999   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7254   -2.5990    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3020   -1.2189    0.2028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5873   -1.1102   -0.9633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5684   -0.3576    0.1789 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1903   -0.3011   -1.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3249    1.0187    0.7390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5587    1.5851    1.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6154    1.9353   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1327    3.1763    0.4636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0376    4.2140    0.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7480    3.5200   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5252    5.0376   -0.0676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1795    5.4632   -1.3493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5207    5.4272    0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9866    6.3017    2.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687    5.0561    0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4229    4.9821   -0.2937 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0084    6.3729   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249    4.0388   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0744    4.6706   -0.1220 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4376    5.1146    1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1271    3.7147   -0.6677 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0588    4.4003   -1.4567 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7645    2.8466   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2914    4.5102   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1220    3.0709    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0709    4.4903    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5665    2.8113    1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6196    1.6312    1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230    1.2604    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264    1.0349   -0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515   -0.4367    1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999    0.2044   -1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452   -0.7596   -1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995   -1.6556   -2.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412   -1.2759    1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4664   -2.7010    0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2590   -0.8818   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4067   -1.0072    1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9784    0.2735    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9692   -2.5973   -2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6667   -1.4393   -1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2888   -2.9092   -0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0759   -2.9439   -2.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5212    0.1443   -1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6814   -3.9461    2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723   -3.6089    0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0046   -2.8001    2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992   -4.9940    3.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9828   -5.1159    1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942   -6.4235    1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309042205542D          

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  3 57  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0187686

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C1=C/C[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@@]2(O)O[C@H](CC[C@H]2C)C[C@@H](O)[C@H](C)[C@H](O)C[C@H](O)C[C@H](O)\C(C)=C\[C@@H](C)C[C@@H](C)[C@H]1O)C(\C)=C\[C@H](C)[C@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C45H75NO12/c1-10-33-15-17-40(28(5)21-26(3)32(9)47)57-44(55)36-13-11-12-18-46(36)43(54)42(53)45(56)30(7)14-16-35(58-45)24-39(51)31(8)38(50)23-34(48)22-37(49)27(4)19-25(2)20-29(6)41(33)52/h15,19,21,25-26,29-32,34-41,47-52,56H,10-14,16-18,20,22-24H2,1-9H3/b27-19+,28-21+,33-15+/t25-,26+,29-,30-,31-,32+,34-,35-,36+,37+,38-,39-,40-,41-,45+/m1/s1

> <INCHI_KEY>
DGKUOWHAUIWQTM-FUVKKEEWSA-N

> <FORMULA>
C45H75NO12

> <MOLECULAR_WEIGHT>
822.09

> <EXACT_MASS>
821.528926859

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
90.5202862920001

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,9S,12R,14E,16R,17R,19S,20E,22S,24S,26R,27R,28R,30R,33R)-15-ethyl-1,16,22,24,26,28-hexahydroxy-12-[(2E,4S,5S)-5-hydroxy-4-methylhex-2-en-2-yl]-17,19,21,27,33-pentamethyl-11,34-dioxa-4-azatricyclo[28.3.1.0^{4,9}]tetratriaconta-14,20-diene-2,3,10-trione

> <JCHEM_LOGP>
4.264166609666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.161036287872694

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.963875074167351

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8145219540692107

> <JCHEM_POLAR_SURFACE_AREA>
214.51999999999995

> <JCHEM_REFRACTIVITY>
223.8908

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,9S,12R,14E,16R,17R,19S,20E,22S,24S,26R,27R,28R,30R,33R)-15-ethyl-1,16,22,24,26,28-hexahydroxy-12-[(2E,4S,5S)-5-hydroxy-4-methylhex-2-en-2-yl]-17,19,21,27,33-pentamethyl-11,34-dioxa-4-azatricyclo[28.3.1.0^{4,9}]tetratriaconta-14,20-diene-2,3,10-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      23.444   1.244   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.936  -0.216   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.445  -0.519   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.670  -2.043   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.290  -2.727   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.213  -1.627   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.541  -3.012   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.005  -3.124   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.406  -4.287   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.734  -5.673   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.598  -6.947   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.198  -5.784   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.526  -7.170   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      20.334  -4.509   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      21.537  -1.447   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      20.853  -0.068   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      21.706   1.215   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      19.316   0.029   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.464  -1.253   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.927  -1.156   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.242   0.224   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.966   2.147   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      18.632   1.409   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      17.095   1.506   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      15.651   0.970   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      16.411   2.886   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      17.263   4.168   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.874   2.983   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      15.558   1.603   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      14.189   4.362   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.652   4.460   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.800   3.177   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.484   1.798   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.021   1.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.705   0.321   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.968   5.839   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.821   7.122   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.136   8.501   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      14.358   7.024   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.042   5.645   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.210   8.307   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      14.526   9.687   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      16.747   8.210   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.432   6.830   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      16.579   5.548   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      18.968   6.733   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      19.653   5.353   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      18.800   4.071   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      21.190   5.256   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      22.042   6.539   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      21.874   3.877   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      23.411   3.779   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      24.264   5.062   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      24.095   2.400   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      25.632   2.303   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      26.485   3.585   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      26.317   0.923   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      27.855   0.859   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   57                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    6   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   34                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   28   35                                                  
CONECT   35   34                                                            
CONECT   36   31   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55    3   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₇₅NO₁₂

Average Mass

822.0900 Da

Monoisotopic Mass

821.52893 Da

IUPAC Name

(1S,9S,12R,14E,16R,17R,19S,20E,22S,24S,26R,27R,28R,30R,33R)-15-ethyl-1,16,22,24,26,28-hexahydroxy-12-[(2E,4S,5S)-5-hydroxy-4-methylhex-2-en-2-yl]-17,19,21,27,33-pentamethyl-11,34-dioxa-4-azatricyclo[28.3.1.0^{4,9}]tetratriaconta-14,20-diene-2,3,10-trione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC\C1=C/C[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@@]2(O)O[C@H](CC[C@H]2C)C[C@@H](O)[C@H](C)[C@H](O)C[C@H](O)C[C@H](O)\C(C)=C\[C@@H](C)C[C@@H](C)[C@H]1O)C(\C)=C\[C@H](C)[C@H](C)O

InChI Identifier

InChI=1S/C45H75NO12/c1-10-33-15-17-40(28(5)21-26(3)32(9)47)57-44(55)36-13-11-12-18-46(36)43(54)42(53)45(56)30(7)14-16-35(58-45)24-39(51)31(8)38(50)23-34(48)22-37(49)27(4)19-25(2)20-29(6)41(33)52/h15,19,21,25-26,29-32,34-41,47-52,56H,10-14,16-18,20,22-24H2,1-9H3/b27-19+,28-21+,33-15+/t25-,26+,29-,30-,31-,32+,34-,35-,36+,37+,38-,39-,40-,41-,45+/m1/s1

InChI Key

DGKUOWHAUIWQTM-FUVKKEEWSA-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
Streptomyces hygroscopicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolide lactams

Sub Class

Not Available

Direct Parent

Macrolide lactams

Alternative Parents

Substituents

Macrolide lactam
Alpha-amino acid ester
Macrolide
Alpha-amino acid or derivatives
Piperidine
Oxane
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Hemiacetal
Ketone
Lactam
Lactone
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Alcohol
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organopnictogen compound
Organonitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	4.26	ChemAxon
pKa (Strongest Acidic)	9.96	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	214.52 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	223.89 m³·mol⁻¹	ChemAxon
Polarizability	90.52 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	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

162938728

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,9s,12r,14e,16r,17r,19s,20e,22s,24s,26r,27r,28r,30r,33r)-15-ethyl-1,16,22,24,26,28-hexahydroxy-12-[(2e,4s,5s)-5-hydroxy-4-methylhex-2-en-2-yl]-17,19,21,27,33-pentamethyl-11,34-dioxa-4-azatricyclo[28.3.1.0⁴,⁹]tetratriaconta-14,20-diene-2,3,10-trione (NP0187686)

MOL for NP0187686 ((1s,9s,12r,14e,16r,17r,19s,20e,22s,24s,26r,27r,28r,30r,33r)-15-ethyl-1,16,22,24,26,28-hexahydroxy-12-[(2e,4s,5s)-5-hydroxy-4-methylhex-2-en-2-yl]-17,19,21,27,33-pentamethyl-11,34-dioxa-4-azatricyclo[28.3.1.0⁴,⁹]tetratriaconta-14,20-diene-2,3,10-trione)

3D MOL for NP0187686 ((1s,9s,12r,14e,16r,17r,19s,20e,22s,24s,26r,27r,28r,30r,33r)-15-ethyl-1,16,22,24,26,28-hexahydroxy-12-[(2e,4s,5s)-5-hydroxy-4-methylhex-2-en-2-yl]-17,19,21,27,33-pentamethyl-11,34-dioxa-4-azatricyclo[28.3.1.0⁴,⁹]tetratriaconta-14,20-diene-2,3,10-trione)

3D SDF for NP0187686 ((1s,9s,12r,14e,16r,17r,19s,20e,22s,24s,26r,27r,28r,30r,33r)-15-ethyl-1,16,22,24,26,28-hexahydroxy-12-[(2e,4s,5s)-5-hydroxy-4-methylhex-2-en-2-yl]-17,19,21,27,33-pentamethyl-11,34-dioxa-4-azatricyclo[28.3.1.0⁴,⁹]tetratriaconta-14,20-diene-2,3,10-trione)

3D-SDF for NP0187686 ((1s,9s,12r,14e,16r,17r,19s,20e,22s,24s,26r,27r,28r,30r,33r)-15-ethyl-1,16,22,24,26,28-hexahydroxy-12-[(2e,4s,5s)-5-hydroxy-4-methylhex-2-en-2-yl]-17,19,21,27,33-pentamethyl-11,34-dioxa-4-azatricyclo[28.3.1.0⁴,⁹]tetratriaconta-14,20-diene-2,3,10-trione)

PDB for NP0187686 ((1s,9s,12r,14e,16r,17r,19s,20e,22s,24s,26r,27r,28r,30r,33r)-15-ethyl-1,16,22,24,26,28-hexahydroxy-12-[(2e,4s,5s)-5-hydroxy-4-methylhex-2-en-2-yl]-17,19,21,27,33-pentamethyl-11,34-dioxa-4-azatricyclo[28.3.1.0⁴,⁹]tetratriaconta-14,20-diene-2,3,10-trione)

3D PDB for NP0187686 ((1s,9s,12r,14e,16r,17r,19s,20e,22s,24s,26r,27r,28r,30r,33r)-15-ethyl-1,16,22,24,26,28-hexahydroxy-12-[(2e,4s,5s)-5-hydroxy-4-methylhex-2-en-2-yl]-17,19,21,27,33-pentamethyl-11,34-dioxa-4-azatricyclo[28.3.1.0⁴,⁹]tetratriaconta-14,20-diene-2,3,10-trione)

SMILES for NP0187686 ((1s,9s,12r,14e,16r,17r,19s,20e,22s,24s,26r,27r,28r,30r,33r)-15-ethyl-1,16,22,24,26,28-hexahydroxy-12-[(2e,4s,5s)-5-hydroxy-4-methylhex-2-en-2-yl]-17,19,21,27,33-pentamethyl-11,34-dioxa-4-azatricyclo[28.3.1.0⁴,⁹]tetratriaconta-14,20-diene-2,3,10-trione)

INCHI for NP0187686 ((1s,9s,12r,14e,16r,17r,19s,20e,22s,24s,26r,27r,28r,30r,33r)-15-ethyl-1,16,22,24,26,28-hexahydroxy-12-[(2e,4s,5s)-5-hydroxy-4-methylhex-2-en-2-yl]-17,19,21,27,33-pentamethyl-11,34-dioxa-4-azatricyclo[28.3.1.0⁴,⁹]tetratriaconta-14,20-diene-2,3,10-trione)

Structure for NP0187686 ((1s,9s,12r,14e,16r,17r,19s,20e,22s,24s,26r,27r,28r,30r,33r)-15-ethyl-1,16,22,24,26,28-hexahydroxy-12-[(2e,4s,5s)-5-hydroxy-4-methylhex-2-en-2-yl]-17,19,21,27,33-pentamethyl-11,34-dioxa-4-azatricyclo[28.3.1.0⁴,⁹]tetratriaconta-14,20-diene-2,3,10-trione)

3D Structure for NP0187686 ((1s,9s,12r,14e,16r,17r,19s,20e,22s,24s,26r,27r,28r,30r,33r)-15-ethyl-1,16,22,24,26,28-hexahydroxy-12-[(2e,4s,5s)-5-hydroxy-4-methylhex-2-en-2-yl]-17,19,21,27,33-pentamethyl-11,34-dioxa-4-azatricyclo[28.3.1.0⁴,⁹]tetratriaconta-14,20-diene-2,3,10-trione)