NP-MRD: Showing NP-Card for methyl 9-{33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracont-20-en-3-yl}-2-methoxynona-4,7-dienoate (NP0193796)

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Record Information

Version

2.0

Created at

2022-09-04 11:20:49 UTC

Updated at

2022-09-04 11:20:49 UTC

NP-MRD ID

NP0193796

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 9-{33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracont-20-en-3-yl}-2-methoxynona-4,7-dienoate

Description

Methyl 9-{33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]Pentatetracont-20-en-3-yl}-2-methoxynona-4,7-dienoate belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. methyl 9-{33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracont-20-en-3-yl}-2-methoxynona-4,7-dienoate is found in Spirastrella coccinea. Methyl 9-{33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]Pentatetracont-20-en-3-yl}-2-methoxynona-4,7-dienoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161513412D          

 72 78  0  0  0  0            999 V2000
   -5.7800    1.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9576    1.5904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6034    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810    0.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129    1.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4905    1.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0224    2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000    2.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457    1.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234    1.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309    0.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0577   -0.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388   -0.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -0.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480    0.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172    1.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0018    1.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233    2.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121    2.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580    1.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2409    0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9756    1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0534    2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981    2.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5931    1.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1665    2.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0846    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2046    0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0024   -0.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6913   -0.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9747   -1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261   -1.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2289   -2.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8980   -2.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8915   -3.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1542   -4.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1397   -4.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8467   -5.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4219   -3.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5053   -2.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029   -4.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453   -4.7963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7844   -4.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9201   -5.0536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9395   -4.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8687   -5.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1151   -4.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088   -3.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734   -3.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528   -2.8312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3247   -2.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185   -2.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999   -1.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116   -1.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006   -0.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674   -3.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810   -4.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -4.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -4.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975   -4.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -5.0071    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7402   -1.7924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5999   -1.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3426   -1.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8666   -2.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2163   -2.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3415    2.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0715    0.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7172   -0.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8939    0.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3620   -0.4476    0.0000 C   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
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  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
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 34 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 13 55  1  0  0  0  0
 55 56  1  0  0  0  0
 52 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 58 61  1  0  0  0  0
 50 61  1  0  0  0  0
 61 62  1  0  0  0  0
 52 63  1  0  0  0  0
 13 63  1  0  0  0  0
 34 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 32 66  1  0  0  0  0
 66 67  1  0  0  0  0
 24 68  1  0  0  0  0
 20 68  1  0  0  0  0
  3 69  1  0  0  0  0
 69 70  2  0  0  0  0
 69 71  1  0  0  0  0
 71 72  1  0  0  0  0
M  END

     RDKit          3D

157163  0  0  0  0  0  0  0  0999 V2000
   11.0757   -3.4882    2.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7551   -2.5928    1.2498 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5883   -2.4938    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6252   -3.2004    0.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2972   -1.5796   -0.9544 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0765   -2.0940   -1.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8782   -2.0819   -0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7861   -1.3912   -1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5520   -0.4933   -2.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.9855   -3.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3126   -0.3005   -3.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0156    1.0625   -2.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7597    0.9774   -1.9267 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3553    2.1739   -1.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317    2.0671   -0.0837 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9922    0.5829    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704    0.0336   -0.7686 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7985   -1.2664   -1.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936   -2.3738   -0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483   -3.3128   -0.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196   -2.5783   -0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606   -3.1126    0.7874 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1065   -2.5408    1.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932   -1.6569    2.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -2.5755    3.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5108   -3.2921    2.1115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9940   -3.0347    2.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753   -4.0378    1.2354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7834   -5.2884    1.8367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0431   -3.4664    0.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8980   -4.6367    0.4530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5743   -5.1693    1.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8880   -4.1374   -0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5448   -2.8636   -0.0817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9825   -2.1634   -1.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5764   -0.9441   -0.8654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6847   -1.1790    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5542   -2.1064    1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6414   -3.2763    0.8743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4950   -4.4082    0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2004   -0.4409   -2.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4672    1.0157   -2.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3625    1.7118   -0.8452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0881    3.0596   -1.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1060    3.9060   -0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3711    1.0863    0.0968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6690    0.0179   -0.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5292    2.0015    0.8813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1265    1.3059    2.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3700    2.6780    0.3335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6411    3.8102   -0.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3248    1.8871   -0.3814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6792    1.8008   -1.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0302    2.6567   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1095    2.2707    0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156    2.7733    0.3881 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0968    2.6517    1.5070 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989    3.1055    1.2297 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2698    2.8302    2.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807    3.2478    2.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966    2.7819    0.6969 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7005    3.9155   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645    4.6303    1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4539    4.8678   -0.1690 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4135    6.2226   -0.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446    6.6333   -1.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967    4.2412    0.0653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6965    5.0168    1.4444 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7721    2.6090    0.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004161513412D          

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   -4.7172   -0.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8939    0.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3620   -0.4476    0.0000 C   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
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  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
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 34 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 13 55  1  0  0  0  0
 55 56  1  0  0  0  0
 52 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 58 61  1  0  0  0  0
 50 61  1  0  0  0  0
 61 62  1  0  0  0  0
 52 63  1  0  0  0  0
 13 63  1  0  0  0  0
 34 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 32 66  1  0  0  0  0
 66 67  1  0  0  0  0
 24 68  1  0  0  0  0
 20 68  1  0  0  0  0
  3 69  1  0  0  0  0
 69 70  2  0  0  0  0
 69 71  1  0  0  0  0
 71 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0193796

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(CC=CCC=CCC1OC23CC1OC(=O)CC1CCCC(CC(O)CC(O)CC4OC5(CCC(OC)C(O5)C(O)C(O)C(C)CCC5OC(CCC2C)(CC(OC)C5Cl)O3)C=CC4C)O1)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C54H85ClO17/c1-32-20-23-52-25-22-41(62-4)50(71-52)49(60)48(59)33(2)18-19-40-47(55)45(64-6)30-53(68-40)24-21-34(3)54(72-53)31-44(39(70-54)16-11-9-8-10-12-17-42(63-5)51(61)65-7)67-46(58)29-38-15-13-14-37(66-38)27-35(56)26-36(57)28-43(32)69-52/h9-12,20,23,32-45,47-50,56-57,59-60H,8,13-19,21-22,24-31H2,1-7H3

> <INCHI_KEY>
XHFSBLQCTFLUBQ-UHFFFAOYSA-N

> <FORMULA>
C54H85ClO17

> <MOLECULAR_WEIGHT>
1041.71

> <EXACT_MASS>
1040.547529

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
157

> <JCHEM_AVERAGE_POLARIZABILITY>
112.15145243892619

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 9-{33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracont-20-en-3-yl}-2-methoxynona-4,7-dienoate

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
6.445015622666665

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.492216074258828

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.052695572151208

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7578379531352786

> <JCHEM_POLAR_SURFACE_AREA>
216.58999999999995

> <JCHEM_REFRACTIVITY>
267.0159

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 9-{33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracont-20-en-3-yl}-2-methoxynona-4,7-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0     -10.789   3.091   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -9.254   2.969   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -8.593   1.578   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.058   1.455   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.184   2.723   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.649   2.600   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.775   3.869   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.240   3.746   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.579   2.355   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.044   2.232   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.618   0.841   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.108  -0.511   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.819  -1.817   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.244  -1.042   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.143   0.547   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.832   2.003   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.737   3.316   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.657   4.414   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.063   4.198   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.671   4.200   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.642   2.636   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.916   1.766   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.288   2.473   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.433   4.031   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.010   3.880   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.307   2.999   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.378   4.107   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.225   1.742   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.449   0.211   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.938  -0.181   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.490  -1.023   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.019  -2.508   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.182  -3.685   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      13.494  -4.447   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.743  -5.482   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.731  -7.032   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.355  -7.742   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.327  -9.282   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      14.647 -10.075   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.988  -6.974   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      12.143  -5.410   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.459  -7.481   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      10.911  -8.953   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.931  -7.914   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.184  -9.433   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.354  -8.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.221  -9.534   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.815  -7.646   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.310  -7.140   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.750  -6.744   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.152  -5.285   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.606  -4.796   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.968  -4.488   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.680  -3.126   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.768  -1.893   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.494  -0.535   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.313  -6.132   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.151  -7.614   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -0.866  -8.769   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -2.376  -8.466   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       1.675  -7.885   0.000  0.00  0.00           C+0
HETATM   62 Cl   UNK     0       2.159  -9.347   0.000  0.00  0.00          Cl+0
HETATM   63  O   UNK     0       1.382  -3.346   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      14.186  -2.401   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      15.573  -2.660   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      14.684  -3.766   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      15.337  -5.161   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       8.104   4.874   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -9.467   0.310   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -8.806  -1.081   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -11.002   0.433   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0     -11.876  -0.836   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   69                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   55   63                                             
CONECT   14   13   15                                                       
CONECT   15   14   11   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   68                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   68                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   66                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   41   64                                             
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41   42                                                  
CONECT   41   40   34                                                       
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   61                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   57   63                                             
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   13   56                                                  
CONECT   56   55                                                            
CONECT   57   52   58                                                       
CONECT   58   57   59   61                                                  
CONECT   59   58   60                                                       
CONECT   60   59                                                            
CONECT   61   58   50   62                                                  
CONECT   62   61                                                            
CONECT   63   52   13                                                       
CONECT   64   34   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   32   67                                                  
CONECT   67   66                                                            
CONECT   68   24   20                                                       
CONECT   69    3   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72                                                       
CONECT   72   71                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  156    0
END

View in JSmol

Synonyms

Value	Source
Methyl 9-{33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1,.1,.1,.1,.1,]pentatetracont-20-en-3-yl}-2-methoxynona-4,7-dienoic acid	Generator
Methyl 9-{33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracont-20-en-3-yl}-2-methoxynona-4,7-dienoic acid	Generator

Chemical Formula

C₅₄H₈₅ClO₁₇

Average Mass

1041.7100 Da

Monoisotopic Mass

1040.54753 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(CC=CCC=CCC1OC23CC1OC(=O)CC1CCCC(CC(O)CC(O)CC4OC5(CCC(OC)C(O5)C(O)C(O)C(C)CCC5OC(CCC2C)(CC(OC)C5Cl)O3)C=CC4C)O1)C(=O)OC

InChI Identifier

InChI=1S/C54H85ClO17/c1-32-20-23-52-25-22-41(62-4)50(71-52)49(60)48(59)33(2)18-19-40-47(55)45(64-6)30-53(68-40)24-21-34(3)54(72-53)31-44(39(70-54)16-11-9-8-10-12-17-42(63-5)51(61)65-7)67-46(58)29-38-15-13-14-37(66-38)27-35(56)26-36(57)28-43(32)69-52/h9-12,20,23,32-45,47-50,56-57,59-60H,8,13-19,21-22,24-31H2,1-7H3

InChI Key

XHFSBLQCTFLUBQ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Spirastrella coccinea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Ketal
Fatty acid ester
Dicarboxylic acid or derivatives
Monosaccharide
Fatty acyl
Oxane
Pyran
Methyl ester
Tetrahydrofuran
Carboxylic acid ester
Lactone
Secondary alcohol
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Acetal
Dialkyl ether
Ether
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl chloride
Organochloride
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	4.09	ALOGPS
logP	6.45	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	13.05	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	216.59 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	267.02 m³·mol⁻¹	ChemAxon
Polarizability	112.15 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74218338

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 9-{33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracont-20-en-3-yl}-2-methoxynona-4,7-dienoate (NP0193796)

MOL for NP0193796 (methyl 9-{33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracont-20-en-3-yl}-2-methoxynona-4,7-dienoate)

3D MOL for NP0193796 (methyl 9-{33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracont-20-en-3-yl}-2-methoxynona-4,7-dienoate)

3D SDF for NP0193796 (methyl 9-{33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracont-20-en-3-yl}-2-methoxynona-4,7-dienoate)

3D-SDF for NP0193796 (methyl 9-{33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracont-20-en-3-yl}-2-methoxynona-4,7-dienoate)

PDB for NP0193796 (methyl 9-{33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracont-20-en-3-yl}-2-methoxynona-4,7-dienoate)

3D PDB for NP0193796 (methyl 9-{33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracont-20-en-3-yl}-2-methoxynona-4,7-dienoate)

SMILES for NP0193796 (methyl 9-{33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracont-20-en-3-yl}-2-methoxynona-4,7-dienoate)

INCHI for NP0193796 (methyl 9-{33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracont-20-en-3-yl}-2-methoxynona-4,7-dienoate)

Structure for NP0193796 (methyl 9-{33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracont-20-en-3-yl}-2-methoxynona-4,7-dienoate)

3D Structure for NP0193796 (methyl 9-{33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracont-20-en-3-yl}-2-methoxynona-4,7-dienoate)