NP-MRD: Showing NP-Card for (3r,4s,5e,8s,9r,10s)-9-hydroxy-10-[(2r,3s,4e,6e,9r,10s,11r,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-2,4,8-trimethyl-7-oxoundec-5-en-3-yl butanoate (NP0289846)

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Record Information

Version

2.0

Created at

2022-09-09 20:14:03 UTC

Updated at

2022-09-09 20:14:03 UTC

NP-MRD ID

NP0289846

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,4s,5e,8s,9r,10s)-9-hydroxy-10-[(2r,3s,4e,6e,9r,10s,11r,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-2,4,8-trimethyl-7-oxoundec-5-en-3-yl butanoate

Description

23-O-butyrylbafilomycin D 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. (3r,4s,5e,8s,9r,10s)-9-hydroxy-10-[(2r,3s,4e,6e,9r,10s,11r,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-2,4,8-trimethyl-7-oxoundec-5-en-3-yl butanoate was first documented in 2017 (PMID: 28571080). Based on a literature review very few articles have been published on 23-O-butyrylbafilomycin D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092222142D          

 48 48  0  0  1  0            999 V2000
   -1.4909    5.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765    5.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0620    5.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525    5.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525    6.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670    5.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814    5.4129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0814    6.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959    6.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670    6.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959    5.0004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7959    4.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104    5.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2248    5.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9393    5.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6538    5.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9393    6.2379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2248    6.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6538    6.6504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3682    6.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6538    7.4754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3682    7.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9393    7.8879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3953    7.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    6.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094    6.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    7.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819    7.9859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7441    8.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510    7.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861    7.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406    8.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658    8.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119    9.2211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1939    9.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771   10.0023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5626   10.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210   10.6226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3188   11.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5609   10.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3421   10.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2345    9.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1654   10.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303   10.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1505    9.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2045    8.6692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0224    8.5615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247    9.2160    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
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 23 21  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 23 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
M  END

     RDKit          3D

110110  0  0  0  0  0  0  0  0999 V2000
   11.5703   -0.4338    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2741   -1.2739    1.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0114   -0.8109    2.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7985   -0.8983    1.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3794   -2.0215    1.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0967    0.2273    1.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9021    0.2285    0.3349 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2241    0.8853   -0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7565    2.2921   -0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3520    0.1135   -1.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7566    0.6885    1.1410 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8502    2.1220    1.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4000    0.2805    0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0330   -0.1731   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6657   -0.5650   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4539   -1.0004   -1.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348   -0.4651    0.2582 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2774    0.9449    0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -1.2916   -0.1337 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8556   -2.6047   -0.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878   -0.9105   -1.0241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3710   -0.4168   -2.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063   -0.3960   -0.5323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8676   -0.0722   -1.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096   -0.3745   -2.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8961   -1.5309   -3.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2724    0.6967   -3.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1561    0.7501   -4.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2149    0.1683   -5.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0019    1.6603   -2.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3238    1.8925   -1.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6311    3.0690   -0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2408    1.2983   -0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2302    0.2760   -0.8749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8900   -0.8934   -1.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6214   -0.3265    0.5045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5063   -1.3922    0.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3477   -0.8210    1.2083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3677   -2.3275    1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3873   -0.3937    2.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5261    0.7396    3.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2991    2.0161    3.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234    0.7949    3.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197   -0.2710    2.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9539   -0.8024    1.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6707   -1.3718    0.4830 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9492   -2.5596    0.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639   -3.5941   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6040    0.0030    0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4847   -1.0560   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8418    0.4240    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1681   -2.3276    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1214   -1.1866    2.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1893    0.2520    2.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8626   -1.4463    3.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3539    0.9497   -1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0408    3.0725   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360    2.4324   -1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0702    2.3641    0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9068   -0.7231   -2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7519   -0.3242   -1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605   -0.9760    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496    1.1191    1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886    1.3565    0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    1.6083    0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934   -1.3370    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -2.7889    0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0477   -1.1878   -3.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5528   -3.8766    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768   -4.4519   -0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9776   -3.2798   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 46 23  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  7 56  1  6
  8 57  1  0
  9 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  1
 12 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  0
 14 69  1  0
 17 70  1  1
 18 71  1  0
 18 72  1  0
 18 73  1  0
 19 74  1  1
 20 75  1  0
 21 76  1  6
 22 77  1  0
 22 78  1  0
 22 79  1  0
 23 80  1  1
 29 81  1  0
 29 82  1  0
 29 83  1  0
 30 84  1  0
 32 85  1  0
 32 86  1  0
 32 87  1  0
 33 88  1  0
 34 89  1  6
 35 90  1  0
 35 91  1  0
 35 92  1  0
 36 93  1  1
 37 94  1  0
 38 95  1  6
 39 96  1  0
 39 97  1  0
 39 98  1  0
 40 99  1  0
 40100  1  0
 42101  1  0
 42102  1  0
 42103  1  0
 43104  1  0
 44105  1  0
 45106  1  0
 46107  1  6
 48108  1  0
 48109  1  0
 48110  1  0
M  END


  Mrv1652309092222142D          

 48 48  0  0  1  0            999 V2000
   -1.4909    5.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765    5.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0620    5.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525    5.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525    6.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670    5.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814    5.4129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0814    6.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959    6.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670    6.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959    5.0004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7959    4.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104    5.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2248    5.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9393    5.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6538    5.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9393    6.2379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2248    6.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6538    6.6504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3682    6.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6538    7.4754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3682    7.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9393    7.8879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3953    7.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    6.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094    6.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    7.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819    7.9859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7441    8.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510    7.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861    7.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406    8.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658    8.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119    9.2211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1939    9.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771   10.0023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5626   10.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210   10.6226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3188   11.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5609   10.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3421   10.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2345    9.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1654   10.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303   10.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1505    9.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2045    8.6692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0224    8.5615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247    9.2160    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
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 23 21  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 23 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0289846

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)O[C@H](C(C)C)[C@@H](C)\C=C\C(=O)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)\C(OC)=C\C(\C)=C\[C@@H](C)[C@@H](O)[C@H](C)C\C(C)=C\C=C\[C@@H]1OC

> <INCHI_IDENTIFIER>
InChI=1S/C39H62O9/c1-13-15-34(41)47-37(23(2)3)26(6)18-19-31(40)29(9)36(43)30(10)38-32(45-11)17-14-16-24(4)20-27(7)35(42)28(8)21-25(5)22-33(46-12)39(44)48-38/h14,16-19,21-23,26-30,32,35-38,42-43H,13,15,20H2,1-12H3/b17-14+,19-18+,24-16+,25-21+,33-22-/t26-,27+,28+,29+,30-,32-,35-,36-,37+,38+/m0/s1

> <INCHI_KEY>
MBPAMCVOCHDMNK-CIFCEQHNSA-N

> <FORMULA>
C39H62O9

> <MOLECULAR_WEIGHT>
674.916

> <EXACT_MASS>
674.439383576

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
76.09563399552236

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5E,8S,9R,10S)-9-hydroxy-10-[(2R,3S,4E,6E,9R,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-2,4,8-trimethyl-7-oxoundec-5-en-3-yl butanoate

> <JCHEM_LOGP>
7.295862523999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.517159212993935

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.437076341099402

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7344908334817742

> <JCHEM_POLAR_SURFACE_AREA>
128.59

> <JCHEM_REFRACTIVITY>
194.15660000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,5E,8S,9R,10S)-9-hydroxy-10-[(2R,3S,4E,6E,9R,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-2,4,8-trimethyl-7-oxoundec-5-en-3-yl butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.783   9.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.449  10.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.116   9.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.218  10.104   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.218  11.644   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       2.552   9.334   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.885  10.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.885  11.644   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.219  12.414   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.552  12.414   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.219   9.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.219   7.794   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.553  10.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.886   9.334   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.220  10.104   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.554   9.334   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.220  11.644   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.886  12.414   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.554  12.414   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.887  11.644   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.554  13.954   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.887  14.724   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.220  14.724   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.205  13.566   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.823  12.885   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.924  11.348   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.365  13.380   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.566  14.907   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.989  15.496   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.828  13.279   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.147  14.661   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.369  15.598   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.990  15.676   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.889  17.213   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.362  17.414   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.384  18.671   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.050  19.441   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.399  19.829   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.462  21.051   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.780  20.510   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.239  20.015   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.038  18.488   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.775  20.116   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.457  18.735   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.614  17.719   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.715  16.182   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      11.242  15.981   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      12.179  17.203   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   46                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   23   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₆₂O₉

Average Mass

674.9160 Da

Monoisotopic Mass

674.43938 Da

IUPAC Name

(3R,4S,5E,8S,9R,10S)-9-hydroxy-10-[(2R,3S,4E,6E,9R,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-2,4,8-trimethyl-7-oxoundec-5-en-3-yl butanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCC(=O)O[C@H](C(C)C)[C@@H](C)\C=C\C(=O)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)\C(OC)=C\C(\C)=C\[C@@H](C)[C@@H](O)[C@H](C)C\C(C)=C\C=C\[C@@H]1OC

InChI Identifier

InChI=1S/C39H62O9/c1-13-15-34(41)47-37(23(2)3)26(6)18-19-31(40)29(9)36(43)30(10)38-32(45-11)17-14-16-24(4)20-27(7)35(42)28(8)21-25(5)22-33(46-12)39(44)48-38/h14,16-19,21-23,26-30,32,35-38,42-43H,13,15,20H2,1-12H3/b17-14+,19-18+,24-16+,25-21+,33-22-/t26-,27+,28+,29+,30-,32-,35-,36-,37+,38+/m0/s1

InChI Key

MBPAMCVOCHDMNK-CIFCEQHNSA-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

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
Fatty alcohol ester
Fatty alcohol
B'-hydroxy-alpha,beta-unsaturated-ketone
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Beta-hydroxy ketone
Alpha,beta-unsaturated ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Enone
Acryloyl-group
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	7.3	ChemAxon
pKa (Strongest Acidic)	14.44	ChemAxon
pKa (Strongest Basic)	-0.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	128.59 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	194.16 m³·mol⁻¹	ChemAxon
Polarizability	76.1 Å³	ChemAxon
Number of Rings	1	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

63002551

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156581574

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang Z, Chen L, Zhang X, Liang Y, Anjum K, Chen L, Lian XY: Bioactive Bafilomycins and a New N-Arylpyrazinone Derivative from Marine-derived Streptomyces sp. HZP-2216E. Planta Med. 2017 Dec;83(18):1405-1411. doi: 10.1055/s-0043-111897. Epub 2017 Jun 1. [PubMed:28571080 ]
LOTUS database [Link]

Showing NP-Card for (3r,4s,5e,8s,9r,10s)-9-hydroxy-10-[(2r,3s,4e,6e,9r,10s,11r,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-2,4,8-trimethyl-7-oxoundec-5-en-3-yl butanoate (NP0289846)

MOL for NP0289846 ((3r,4s,5e,8s,9r,10s)-9-hydroxy-10-[(2r,3s,4e,6e,9r,10s,11r,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-2,4,8-trimethyl-7-oxoundec-5-en-3-yl butanoate)

3D MOL for NP0289846 ((3r,4s,5e,8s,9r,10s)-9-hydroxy-10-[(2r,3s,4e,6e,9r,10s,11r,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-2,4,8-trimethyl-7-oxoundec-5-en-3-yl butanoate)

3D SDF for NP0289846 ((3r,4s,5e,8s,9r,10s)-9-hydroxy-10-[(2r,3s,4e,6e,9r,10s,11r,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-2,4,8-trimethyl-7-oxoundec-5-en-3-yl butanoate)

3D-SDF for NP0289846 ((3r,4s,5e,8s,9r,10s)-9-hydroxy-10-[(2r,3s,4e,6e,9r,10s,11r,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-2,4,8-trimethyl-7-oxoundec-5-en-3-yl butanoate)

PDB for NP0289846 ((3r,4s,5e,8s,9r,10s)-9-hydroxy-10-[(2r,3s,4e,6e,9r,10s,11r,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-2,4,8-trimethyl-7-oxoundec-5-en-3-yl butanoate)

3D PDB for NP0289846 ((3r,4s,5e,8s,9r,10s)-9-hydroxy-10-[(2r,3s,4e,6e,9r,10s,11r,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-2,4,8-trimethyl-7-oxoundec-5-en-3-yl butanoate)

SMILES for NP0289846 ((3r,4s,5e,8s,9r,10s)-9-hydroxy-10-[(2r,3s,4e,6e,9r,10s,11r,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-2,4,8-trimethyl-7-oxoundec-5-en-3-yl butanoate)

INCHI for NP0289846 ((3r,4s,5e,8s,9r,10s)-9-hydroxy-10-[(2r,3s,4e,6e,9r,10s,11r,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-2,4,8-trimethyl-7-oxoundec-5-en-3-yl butanoate)

Structure for NP0289846 ((3r,4s,5e,8s,9r,10s)-9-hydroxy-10-[(2r,3s,4e,6e,9r,10s,11r,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-2,4,8-trimethyl-7-oxoundec-5-en-3-yl butanoate)

3D Structure for NP0289846 ((3r,4s,5e,8s,9r,10s)-9-hydroxy-10-[(2r,3s,4e,6e,9r,10s,11r,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-2,4,8-trimethyl-7-oxoundec-5-en-3-yl butanoate)