NP-MRD: Showing NP-Card for 5-chloro-12,15,25-trihydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-2,4-dien-1-yl)-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0³,⁸.0¹³,¹⁸]triaconta-11,24-diene-2,9,19,22-tetrone (NP0270091)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-08 15:47:27 UTC

Updated at

2022-09-08 15:47:27 UTC

NP-MRD ID

NP0270091

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-chloro-12,15,25-trihydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-2,4-dien-1-yl)-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0³,⁸.0¹³,¹⁸]triaconta-11,24-diene-2,9,19,22-tetrone

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082217472D          

 49 52  0  0  0  0            999 V2000
    3.8081   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6330   -3.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0500   -4.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0411   -2.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8661   -2.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741   -1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0991   -1.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5071   -1.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0901   -0.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4982    0.1850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3232    0.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7401   -0.5217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7312    0.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5562    0.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9642    1.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7892    1.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5473    2.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3848    2.2434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142    1.6191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7223    2.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3867    2.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3053    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4803    3.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634    3.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4714    4.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2384    3.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4614    4.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3766    4.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7413    5.0892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8304    3.0325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0054    3.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884    3.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5974    2.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643    1.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7813    0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9438    0.9741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143    1.5984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6063    0.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9419    0.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0232    0.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152   -0.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321   -1.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241   -1.9764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8571   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6027   -0.4445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8482    0.1747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2652   -0.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3565   -1.3571    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
  4  2  1  4  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  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  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 26  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 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
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 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
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 41 47  1  0  0  0  0
 47 48  1  0  0  0  0
  9 48  1  0  0  0  0
 48 49  2  0  0  0  0
M  END

     RDKit          3D

 96 99  0  0  0  0  0  0  0  0999 V2000
    8.3097   -2.1432   -0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7794   -0.9452   -1.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8407   -1.4702   -2.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0850   -0.0552   -0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8053    0.2345   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1129    1.1035    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484    1.4305    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149    1.0191   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216    0.3099   -0.0649 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9795    1.1146    0.8926 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711    2.1952    0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799    2.7547    2.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1530    3.0133   -0.2905 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2000    4.1344   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    5.1620   -1.3101 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9789    6.0826   -1.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556    5.8659   -0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0464    5.1008    0.0186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276    3.7317   -0.2599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848    3.1829   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1793    3.7905   -1.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552    1.9381    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3513    2.0600    0.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3471    1.4957   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0716    2.0808   -1.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6034    0.0207   -0.2496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4378   -0.1973    1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1223   -0.1878   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3852    0.2565   -1.8085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8157   -0.6819   -1.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8375   -1.4141   -1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078   -1.9102   -2.5172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9864   -1.8739   -0.1135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7882   -2.9928    0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1024   -4.3335    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8048   -4.5744   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1087   -3.4660   -1.6579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -2.5759   -0.5835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4948   -2.4484   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4153   -2.4341   -1.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080   -2.3304    1.2556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7889   -1.5754    2.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -1.6129    3.5687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0776   -2.0658    4.9350 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1126   -2.6131    3.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669   -2.3727    2.4849 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776   -1.8647    1.3422 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -1.0169    0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932   -1.4406   -0.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5902   -1.8754    0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2155   -2.5300   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5721   -2.9689   -0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6299   -0.4495   -2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4953   -0.6854   -3.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9968   -2.0069   -2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4172   -2.2099   -3.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6404    0.3875    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2481   -0.2057   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513    1.5161    1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5109    2.1148    1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108    1.7503   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841    0.1775   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8983    0.2160   -0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463    3.4512    2.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968    2.4975   -1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329    4.6805    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245    3.7826   -0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242    4.7022   -2.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990    6.8734   -1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370    6.8561   -0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243    5.9585   -1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703    5.3368    0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496    1.7020    1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6466    1.1140   -0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1868    0.5202    1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7418   -1.1810    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712    0.1827    1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3135   -1.2813   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6631    0.3734    0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6343   -0.0149   -2.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7879   -1.5105   -3.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377   -1.0529    0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7979   -3.1129    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8910   -2.7214    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7955   -5.1099    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1552   -4.3147    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688   -5.5398   -1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7980   -4.6628   -1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430   -3.7447   -2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241   -3.4101    1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9567   -0.5137    2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672   -2.0353    2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208   -0.6219    3.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   -3.6710    3.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590   -2.5095    4.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7873   -1.7346    2.8566 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  0
 26 30  1  0
 30 31  2  0
 31 32  1  0
 31 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  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48  9  1  0
 19 13  1  0
 38 33  1  0
 47 41  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
  5 58  1  0
  6 59  1  0
  7 60  1  0
  8 61  1  0
  8 62  1  0
  9 63  1  6
 12 64  1  0
 13 65  1  6
 14 66  1  0
 14 67  1  0
 15 68  1  6
 16 69  1  0
 17 70  1  0
 17 71  1  0
 18 72  1  0
 22 73  1  0
 22 74  1  0
 27 75  1  0
 27 76  1  0
 27 77  1  0
 28 78  1  0
 28 79  1  0
 29 80  1  0
 32 81  1  0
 33 82  1  1
 34 83  1  0
 34 84  1  0
 35 85  1  0
 35 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 41 90  1  1
 42 91  1  0
 42 92  1  0
 43 93  1  1
 45 94  1  0
 45 95  1  0
 46 96  1  0
M  END


  Mrv1652309082217472D          

 49 52  0  0  0  0            999 V2000
    3.8081   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6330   -3.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0500   -4.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0411   -2.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8661   -2.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741   -1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0991   -1.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5071   -1.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0901   -0.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4982    0.1850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3232    0.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7401   -0.5217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7312    0.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5562    0.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9642    1.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7892    1.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5473    2.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3848    2.2434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142    1.6191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7223    2.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3867    2.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3053    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4803    3.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634    3.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4714    4.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2384    3.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4614    4.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3766    4.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7413    5.0892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8304    3.0325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0054    3.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884    3.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5974    2.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643    1.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7813    0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9438    0.9741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143    1.5984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6063    0.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9419    0.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0232    0.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152   -0.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321   -1.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241   -1.9764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8571   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6027   -0.4445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8482    0.1747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2652   -0.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3565   -1.3571    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
  4  2  1  4  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  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  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 26  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 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
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 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
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 41 47  1  0  0  0  0
 47 48  1  0  0  0  0
  9 48  1  0  0  0  0
 48 49  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0270091

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C=CC=CCC1N=C(O)C2CC(O)CNN2C(=O)COC(=O)C(C)(CO)N=C(O)C2CCCNN2C(=O)C2CC(Cl)CNN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H47ClN8O9/c1-18(2)8-5-4-6-9-21-28(46)40-24(12-19(32)14-34-40)29(47)39-22(10-7-11-33-39)27(45)37-31(3,17-41)30(48)49-16-25(43)38-23(26(44)36-21)13-20(42)15-35-38/h4-6,8,18-24,33-35,41-42H,7,9-17H2,1-3H3,(H,36,44)(H,37,45)

> <INCHI_KEY>
JQWUSEVRGIXWTP-UHFFFAOYSA-N

> <FORMULA>
C31H47ClN8O9

> <MOLECULAR_WEIGHT>
711.21

> <EXACT_MASS>
710.3154528

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
71.27319820827498

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-12,15,25-trihydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-2,4-dien-1-yl)-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0^{3,8}.0^{13,18}]triaconta-11,24-diene-2,9,19,22-tetrone

> <JCHEM_LOGP>
-2.990688072667752

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.5884350716676177

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6056294794808394

> <JCHEM_PKA_STRONGEST_BASIC>
5.0134580064210645

> <JCHEM_POLAR_SURFACE_AREA>
228.96

> <JCHEM_REFRACTIVITY>
209.45069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-12,15,25-trihydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-2,4-dien-1-yl)-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0^{3,8}.0^{13,18}]triaconta-11,24-diene-2,9,19,22-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       7.108  -6.366   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.648  -6.357   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.427  -7.685   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.410  -5.018   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.950  -5.009   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.712  -3.670   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.252  -3.660   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.013  -2.322   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.235  -0.993   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      13.997   0.345   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      15.537   0.355   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.315  -0.974   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      16.298   1.693   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.838   1.703   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.600   3.041   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      20.140   3.051   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      17.822   4.370   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      15.652   4.188   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      15.520   3.022   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      16.282   4.361   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      17.522   5.274   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      15.503   5.690   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.963   5.680   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.185   7.009   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.947   8.347   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.645   6.999   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.195   7.517   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.903   8.517   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.717   9.500   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      10.883   5.661   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       9.343   5.651   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.565   6.980   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.582   4.313   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.042   4.303   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.280   2.965   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.058   1.636   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       9.228   1.818   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       9.360   2.984   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       8.598   1.645   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.358   0.732   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.377   0.316   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.615  -1.022   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.393  -2.351   0.000  0.00  0.00           C+0
HETATM   44 Cl   UNK     0       8.632  -3.689   0.000  0.00  0.00          Cl+0
HETATM   45  C   UNK     0      10.933  -2.341   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      12.325  -0.830   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      10.917   0.326   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      11.695  -1.003   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      11.866  -2.533   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   48                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   13   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   30                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28                                                            
CONECT   30   26   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   41   48                                                  
CONECT   48   47    9   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₇ClN₈O₉

Average Mass

711.2100 Da

Monoisotopic Mass

710.31545 Da

IUPAC Name

5-chloro-12,15,25-trihydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-2,4-dien-1-yl)-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0^{3,8}.0^{13,18}]triaconta-11,24-diene-2,9,19,22-tetrone

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C=CC=CCC1N=C(O)C2CC(O)CNN2C(=O)COC(=O)C(C)(CO)N=C(O)C2CCCNN2C(=O)C2CC(Cl)CNN2C1=O

InChI Identifier

InChI=1S/C31H47ClN8O9/c1-18(2)8-5-4-6-9-21-28(46)40-24(12-19(32)14-34-40)29(47)39-22(10-7-11-33-39)27(45)37-31(3,17-41)30(48)49-16-25(43)38-23(26(44)36-21)13-20(42)15-35-38/h4-6,8,18-24,33-35,41-42H,7,9-17H2,1-3H3,(H,36,44)(H,37,45)

InChI Key

JQWUSEVRGIXWTP-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

Not Available

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	ChemAxon
pKa (Strongest Acidic)	1.61	ChemAxon
pKa (Strongest Basic)	5.01	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	228.96 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	209.45 m³·mol⁻¹	ChemAxon
Polarizability	71.27 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-chloro-12,15,25-trihydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-2,4-dien-1-yl)-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0³,⁸.0¹³,¹⁸]triaconta-11,24-diene-2,9,19,22-tetrone (NP0270091)

MOL for NP0270091 (5-chloro-12,15,25-trihydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-2,4-dien-1-yl)-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0³,⁸.0¹³,¹⁸]triaconta-11,24-diene-2,9,19,22-tetrone)

3D MOL for NP0270091 (5-chloro-12,15,25-trihydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-2,4-dien-1-yl)-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0³,⁸.0¹³,¹⁸]triaconta-11,24-diene-2,9,19,22-tetrone)

3D SDF for NP0270091 (5-chloro-12,15,25-trihydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-2,4-dien-1-yl)-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0³,⁸.0¹³,¹⁸]triaconta-11,24-diene-2,9,19,22-tetrone)

3D-SDF for NP0270091 (5-chloro-12,15,25-trihydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-2,4-dien-1-yl)-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0³,⁸.0¹³,¹⁸]triaconta-11,24-diene-2,9,19,22-tetrone)

PDB for NP0270091 (5-chloro-12,15,25-trihydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-2,4-dien-1-yl)-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0³,⁸.0¹³,¹⁸]triaconta-11,24-diene-2,9,19,22-tetrone)

3D PDB for NP0270091 (5-chloro-12,15,25-trihydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-2,4-dien-1-yl)-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0³,⁸.0¹³,¹⁸]triaconta-11,24-diene-2,9,19,22-tetrone)

SMILES for NP0270091 (5-chloro-12,15,25-trihydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-2,4-dien-1-yl)-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0³,⁸.0¹³,¹⁸]triaconta-11,24-diene-2,9,19,22-tetrone)

INCHI for NP0270091 (5-chloro-12,15,25-trihydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-2,4-dien-1-yl)-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0³,⁸.0¹³,¹⁸]triaconta-11,24-diene-2,9,19,22-tetrone)

Structure for NP0270091 (5-chloro-12,15,25-trihydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-2,4-dien-1-yl)-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0³,⁸.0¹³,¹⁸]triaconta-11,24-diene-2,9,19,22-tetrone)

3D Structure for NP0270091 (5-chloro-12,15,25-trihydroxy-23-(hydroxymethyl)-23-methyl-10-(6-methylhepta-2,4-dien-1-yl)-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0³,⁸.0¹³,¹⁸]triaconta-11,24-diene-2,9,19,22-tetrone)