NP-MRD: Showing NP-Card for methyl 2-[(1s,3s,5s,7s,10s,11s,13z,15r,16r,19r,20r,21r,24r,26s,29r)-1,11,16,21-tetrahydroxy-10,20,24,29-tetramethyl-5-(2-methylprop-1-en-1-yl)-9,25-dioxo-4,8,27,28-tetraoxapentacyclo[17.7.1.1³,⁷.1¹¹,¹⁵.0²¹,²⁶]nonacosan-13-ylidene]acetate (NP0194977)

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Record Information

Version

2.0

Created at

2022-09-04 12:44:52 UTC

Updated at

2022-09-04 12:44:52 UTC

NP-MRD ID

NP0194977

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-[(1s,3s,5s,7s,10s,11s,13z,15r,16r,19r,20r,21r,24r,26s,29r)-1,11,16,21-tetrahydroxy-10,20,24,29-tetramethyl-5-(2-methylprop-1-en-1-yl)-9,25-dioxo-4,8,27,28-tetraoxapentacyclo[17.7.1.1³,⁷.1¹¹,¹⁵.0²¹,²⁶]nonacosan-13-ylidene]acetate

Description

Miyakolide 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 2-[(1s,3s,5s,7s,10s,11s,13z,15r,16r,19r,20r,21r,24r,26s,29r)-1,11,16,21-tetrahydroxy-10,20,24,29-tetramethyl-5-(2-methylprop-1-en-1-yl)-9,25-dioxo-4,8,27,28-tetraoxapentacyclo[17.7.1.1³,⁷.1¹¹,¹⁵.0²¹,²⁶]nonacosan-13-ylidene]acetate was first documented in 2008 (PMID: 18426220). Based on a literature review very few articles have been published on Miyakolide (PMID: 35423108).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042214442D          

 48 52  0  0  1  0            999 V2000
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
  6 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  8 34  1  0  0  0  0
 34 35  1  1  0  0  0
 31 36  1  0  0  0  0
 36 37  1  6  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
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 46 44  1  6  0  0  0
 28 46  1  0  0  0  0
 38 46  1  0  0  0  0
 26 47  1  0  0  0  0
 18 47  1  0  0  0  0
 47 48  1  1  0  0  0
M  END

     RDKit          3D

102106  0  0  0  0  0  0  0  0999 V2000
    9.8193   -0.6934   -1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8030   -1.1590   -0.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5063   -0.6115   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3336    0.2815   -1.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4806   -1.1020    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2692   -0.5978    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1835   -1.0752    1.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574   -1.1924    0.8331 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7288   -0.3592   -0.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431    0.8298   -0.1086 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3678    1.3281    1.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9140    0.4781   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288    1.8372   -1.1247 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0232    2.1583   -2.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917    3.0426   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657    4.1156   -0.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443    2.9193    0.5725 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1885    2.7487    0.5819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6193    4.0108    0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587    3.6668    0.7032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8752    4.8414    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737    5.9673    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8507    7.0485    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649    6.1932    2.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5121    2.5683   -0.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850    1.4043    0.2219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4589    0.2951   -0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117   -0.9835    0.3291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2107   -0.6343    1.5170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399   -1.4176    0.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466   -2.7568    0.7400 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2753   -3.0349    1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2025   -2.8187   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -2.6346    0.4717 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5631   -3.1458   -0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403   -3.4517   -0.5058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1363   -4.8455   -0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1280   -3.3467   -0.4308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5339   -3.9503    0.7759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8696   -4.0098   -1.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3325   -4.0580   -1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8860   -2.7331   -0.7191 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0507   -2.9704    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9289   -1.8447   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2682   -1.0933    0.8427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080   -1.8841   -0.4454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3847    1.7120   -0.3448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6403    2.2682   -1.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3314   -0.2250   -1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    0.0731   -0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5084   -1.5038   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6975   -1.8944    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1684   -0.4604    2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283   -2.0873    1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685   -0.8869    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5283    1.0986    1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5399    1.3506   -0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370    0.1179   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119    1.3882   -1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799    2.9854   -2.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1238    1.2787   -2.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9609    2.4907   -1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0892    2.3985    1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5288    4.3465   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086    4.8193    1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1819    3.4926    1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4266    4.7434   -0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9242    7.8933    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8231    6.5476    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3735    7.3878   -0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0073    5.2506    2.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401    6.7837    2.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088    6.7512    2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7046    1.2010    1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4953    0.5840   -0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952    0.0616   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5148    0.2942    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767   -3.1146    1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859   -2.2723    1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509   -4.0165    1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409   -3.5916   -0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8741   -1.8425   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739   -3.2088    1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0920   -3.7241   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002   -2.8291   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084   -5.1639    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9584   -5.6203   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697   -4.9711   -1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049   -4.7693    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5431   -5.0133   -1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8268   -3.3790   -2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9799   -4.4592   -1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3822   -4.7334   -0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3252   -2.1708   -1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7860   -3.6244   -0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6213   -3.5101    1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4542   -2.0274    0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173   -1.6080   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2527    0.8320   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327    1.4131   -2.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660    2.9463   -2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5739    2.8673   -1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 31 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  1
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 44 46  1  0
 26 47  1  0
 47 48  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 12  6  1  0
 47 18  1  0
 34  8  1  0
 46 38  1  0
 46 28  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  5 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  1
 11 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  6
 14 60  1  0
 14 61  1  0
 14 62  1  0
 18 63  1  1
 19 64  1  0
 19 65  1  0
 20 66  1  1
 26 74  1  1
 27 75  1  0
 27 76  1  0
 29 77  1  0
 31 78  1  1
 32 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 34 83  1  1
 35 84  1  0
 36 85  1  6
 37 86  1  0
 37 87  1  0
 37 88  1  0
 39 89  1  0
 40 90  1  0
 40 91  1  0
 41 92  1  0
 41 93  1  0
 42 94  1  6
 43 95  1  0
 43 96  1  0
 43 97  1  0
 46 98  1  6
 47 99  1  6
 48100  1  0
 48101  1  0
 48102  1  0
 21 67  1  0
 23 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
M  END


  Mrv1652309042214442D          

 48 52  0  0  1  0            999 V2000
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
  6 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  8 34  1  0  0  0  0
 34 35  1  1  0  0  0
 31 36  1  0  0  0  0
 36 37  1  6  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
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 46 44  1  6  0  0  0
 28 46  1  0  0  0  0
 38 46  1  0  0  0  0
 26 47  1  0  0  0  0
 18 47  1  0  0  0  0
 47 48  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0194977

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)\C=C1\C[C@H]2O[C@@](O)(C1)[C@H](C)C(=O)O[C@H]1C[C@H](O[C@@H](C[C@]3(O)O[C@H](CC[C@H]2O)[C@@H](C)[C@]2(O)CC[C@@H](C)C(=O)[C@@H]32)[C@H]1C)C=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O12/c1-18(2)12-24-15-27-20(4)29(45-24)17-36(43)32-31(39)19(3)10-11-34(32,41)21(5)26(47-36)9-8-25(37)28-13-23(14-30(38)44-7)16-35(42,48-28)22(6)33(40)46-27/h12,14,19-22,24-29,32,37,41-43H,8-11,13,15-17H2,1-7H3/b23-14-/t19-,20+,21-,22-,24-,25-,26-,27+,28-,29+,32-,34-,35+,36+/m1/s1

> <INCHI_KEY>
WILYBKPDJRBLGL-JHCIIYJTSA-N

> <FORMULA>
C36H54O12

> <MOLECULAR_WEIGHT>
678.816

> <EXACT_MASS>
678.361527179

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
72.44225407022374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(1S,3S,5S,7S,10S,11S,13Z,15R,16R,19R,20R,21R,24R,26S,29R)-1,11,16,21-tetrahydroxy-10,20,24,29-tetramethyl-5-(2-methylprop-1-en-1-yl)-9,25-dioxo-4,8,27,28-tetraoxapentacyclo[17.7.1.1^{3,7}.1^{11,15}.0^{21,26}]nonacosan-13-ylidene]acetate

> <JCHEM_LOGP>
3.5472984846666633

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.772571817192292

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.173261169360414

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1578095184938304

> <JCHEM_POLAR_SURFACE_AREA>
178.28

> <JCHEM_REFRACTIVITY>
173.39570000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(1S,3S,5S,7S,10S,11S,13Z,15R,16R,19R,20R,21R,24R,26S,29R)-1,11,16,21-tetrahydroxy-10,20,24,29-tetramethyl-5-(2-methylprop-1-en-1-yl)-9,25-dioxo-4,8,27,28-tetraoxapentacyclo[17.7.1.1^{3,7}.1^{11,15}.0^{21,26}]nonacosan-13-ylidene]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.336   0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   34                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10    6                                                       
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   47                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26                                                       
CONECT   26   25   27   47                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30   46                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33    8   35                                                  
CONECT   35   34                                                            
CONECT   36   31   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40   46                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   28   38                                                  
CONECT   47   26   18   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₄O₁₂

Average Mass

678.8160 Da

Monoisotopic Mass

678.36153 Da

IUPAC Name

methyl 2-[(1S,3S,5S,7S,10S,11S,13Z,15R,16R,19R,20R,21R,24R,26S,29R)-1,11,16,21-tetrahydroxy-10,20,24,29-tetramethyl-5-(2-methylprop-1-en-1-yl)-9,25-dioxo-4,8,27,28-tetraoxapentacyclo[17.7.1.1^{3,7}.1^{11,15}.0^{21,26}]nonacosan-13-ylidene]acetate

Traditional Name

methyl [(1S,3S,5S,7S,10S,11S,13Z,15R,16R,19R,20R,21R,24R,26S,29R)-1,11,16,21-tetrahydroxy-10,20,24,29-tetramethyl-5-(2-methylprop-1-en-1-yl)-9,25-dioxo-4,8,27,28-tetraoxapentacyclo[17.7.1.1^{3,7}.1^{11,15}.0^{21,26}]nonacosan-13-ylidene]acetate

CAS Registry Number

Not Available

SMILES

COC(=O)\C=C1\C[C@H]2O[C@@](O)(C1)[C@H](C)C(=O)O[C@H]1C[C@H](O[C@@H](C[C@]3(O)O[C@H](CC[C@H]2O)[C@@H](C)[C@]2(O)CC[C@@H](C)C(=O)[C@@H]32)[C@H]1C)C=C(C)C

InChI Identifier

InChI=1S/C36H54O12/c1-18(2)12-24-15-27-20(4)29(45-24)17-36(43)32-31(39)19(3)10-11-34(32,41)21(5)26(47-36)9-8-25(37)28-13-23(14-30(38)44-7)16-35(42,48-28)22(6)33(40)46-27/h12,14,19-22,24-29,32,37,41-43H,8-11,13,15-17H2,1-7H3/b23-14-/t19-,20+,21-,22-,24-,25-,26-,27+,28-,29+,32-,34-,35+,36+/m1/s1

InChI Key

WILYBKPDJRBLGL-JHCIIYJTSA-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
Oxane
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Lactone
Ketone
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	3.55	ChemAxon
pKa (Strongest Acidic)	11.17	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	178.28 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	173.4 m³·mol⁻¹	ChemAxon
Polarizability	72.44 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101937130

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Farina-Ramos M, Garcia C, Martin VS, Alvarez-Mendez SJ: Synthetic efforts on the road to marine natural products bearing 4-O-2,3,4,6-tetrasubstituted THPs: an update. RSC Adv. 2021 Feb 3;11(10):5832-5858. doi: 10.1039/d0ra10755g. eCollection 2021 Jan 28. [PubMed:35423108 ]
Trost BM, Ashfeld BL: Coupling of alkenes and alkynes: synthesis of the C1-C11 And C18-C28 fragments of miyakolide. Org Lett. 2008 May 15;10(10):1893-6. doi: 10.1021/ol800347u. Epub 2008 Apr 22. [PubMed:18426220 ]
LOTUS database [Link]

Showing NP-Card for methyl 2-[(1s,3s,5s,7s,10s,11s,13z,15r,16r,19r,20r,21r,24r,26s,29r)-1,11,16,21-tetrahydroxy-10,20,24,29-tetramethyl-5-(2-methylprop-1-en-1-yl)-9,25-dioxo-4,8,27,28-tetraoxapentacyclo[17.7.1.1³,⁷.1¹¹,¹⁵.0²¹,²⁶]nonacosan-13-ylidene]acetate (NP0194977)

MOL for NP0194977 (methyl 2-[(1s,3s,5s,7s,10s,11s,13z,15r,16r,19r,20r,21r,24r,26s,29r)-1,11,16,21-tetrahydroxy-10,20,24,29-tetramethyl-5-(2-methylprop-1-en-1-yl)-9,25-dioxo-4,8,27,28-tetraoxapentacyclo[17.7.1.1³,⁷.1¹¹,¹⁵.0²¹,²⁶]nonacosan-13-ylidene]acetate)

3D MOL for NP0194977 (methyl 2-[(1s,3s,5s,7s,10s,11s,13z,15r,16r,19r,20r,21r,24r,26s,29r)-1,11,16,21-tetrahydroxy-10,20,24,29-tetramethyl-5-(2-methylprop-1-en-1-yl)-9,25-dioxo-4,8,27,28-tetraoxapentacyclo[17.7.1.1³,⁷.1¹¹,¹⁵.0²¹,²⁶]nonacosan-13-ylidene]acetate)

3D SDF for NP0194977 (methyl 2-[(1s,3s,5s,7s,10s,11s,13z,15r,16r,19r,20r,21r,24r,26s,29r)-1,11,16,21-tetrahydroxy-10,20,24,29-tetramethyl-5-(2-methylprop-1-en-1-yl)-9,25-dioxo-4,8,27,28-tetraoxapentacyclo[17.7.1.1³,⁷.1¹¹,¹⁵.0²¹,²⁶]nonacosan-13-ylidene]acetate)

3D-SDF for NP0194977 (methyl 2-[(1s,3s,5s,7s,10s,11s,13z,15r,16r,19r,20r,21r,24r,26s,29r)-1,11,16,21-tetrahydroxy-10,20,24,29-tetramethyl-5-(2-methylprop-1-en-1-yl)-9,25-dioxo-4,8,27,28-tetraoxapentacyclo[17.7.1.1³,⁷.1¹¹,¹⁵.0²¹,²⁶]nonacosan-13-ylidene]acetate)

PDB for NP0194977 (methyl 2-[(1s,3s,5s,7s,10s,11s,13z,15r,16r,19r,20r,21r,24r,26s,29r)-1,11,16,21-tetrahydroxy-10,20,24,29-tetramethyl-5-(2-methylprop-1-en-1-yl)-9,25-dioxo-4,8,27,28-tetraoxapentacyclo[17.7.1.1³,⁷.1¹¹,¹⁵.0²¹,²⁶]nonacosan-13-ylidene]acetate)

3D PDB for NP0194977 (methyl 2-[(1s,3s,5s,7s,10s,11s,13z,15r,16r,19r,20r,21r,24r,26s,29r)-1,11,16,21-tetrahydroxy-10,20,24,29-tetramethyl-5-(2-methylprop-1-en-1-yl)-9,25-dioxo-4,8,27,28-tetraoxapentacyclo[17.7.1.1³,⁷.1¹¹,¹⁵.0²¹,²⁶]nonacosan-13-ylidene]acetate)

SMILES for NP0194977 (methyl 2-[(1s,3s,5s,7s,10s,11s,13z,15r,16r,19r,20r,21r,24r,26s,29r)-1,11,16,21-tetrahydroxy-10,20,24,29-tetramethyl-5-(2-methylprop-1-en-1-yl)-9,25-dioxo-4,8,27,28-tetraoxapentacyclo[17.7.1.1³,⁷.1¹¹,¹⁵.0²¹,²⁶]nonacosan-13-ylidene]acetate)

INCHI for NP0194977 (methyl 2-[(1s,3s,5s,7s,10s,11s,13z,15r,16r,19r,20r,21r,24r,26s,29r)-1,11,16,21-tetrahydroxy-10,20,24,29-tetramethyl-5-(2-methylprop-1-en-1-yl)-9,25-dioxo-4,8,27,28-tetraoxapentacyclo[17.7.1.1³,⁷.1¹¹,¹⁵.0²¹,²⁶]nonacosan-13-ylidene]acetate)

Structure for NP0194977 (methyl 2-[(1s,3s,5s,7s,10s,11s,13z,15r,16r,19r,20r,21r,24r,26s,29r)-1,11,16,21-tetrahydroxy-10,20,24,29-tetramethyl-5-(2-methylprop-1-en-1-yl)-9,25-dioxo-4,8,27,28-tetraoxapentacyclo[17.7.1.1³,⁷.1¹¹,¹⁵.0²¹,²⁶]nonacosan-13-ylidene]acetate)

3D Structure for NP0194977 (methyl 2-[(1s,3s,5s,7s,10s,11s,13z,15r,16r,19r,20r,21r,24r,26s,29r)-1,11,16,21-tetrahydroxy-10,20,24,29-tetramethyl-5-(2-methylprop-1-en-1-yl)-9,25-dioxo-4,8,27,28-tetraoxapentacyclo[17.7.1.1³,⁷.1¹¹,¹⁵.0²¹,²⁶]nonacosan-13-ylidene]acetate)