NP-MRD: Showing NP-Card for 6-{[12-(acetyloxy)-9-hydroxy-6-[(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-14-(3-hydroxybutan-2-yl)-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-4-yl]oxy}-4-methoxy-2,4-dimethyloxan-3-yl acetate (NP0265469)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-08 09:27:31 UTC

Updated at

2022-09-08 09:27:31 UTC

NP-MRD ID

NP0265469

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-{[12-(acetyloxy)-9-hydroxy-6-[(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-14-(3-hydroxybutan-2-yl)-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-4-yl]oxy}-4-methoxy-2,4-dimethyloxan-3-yl acetate

Description

6-{[12-(Acetyloxy)-9-hydroxy-6-[(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-14-(3-hydroxybutan-2-yl)-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-4-yl]oxy}-4-methoxy-2,4-dimethyloxan-3-yl acetate 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. 6-{[12-(acetyloxy)-9-hydroxy-6-[(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-14-(3-hydroxybutan-2-yl)-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-4-yl]oxy}-4-methoxy-2,4-dimethyloxan-3-yl acetate is found in Streptomyces spinichromogenes. 6-{[12-(Acetyloxy)-9-hydroxy-6-[(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-14-(3-hydroxybutan-2-yl)-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-4-yl]oxy}-4-methoxy-2,4-dimethyloxan-3-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251505442D          

 58 60  0  0  0  0            999 V2000
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   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
   -0.7145   -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  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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 O   0  0  0  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
   -1.6585   -0.5701    0.0000 C   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
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468   -3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -2.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   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
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 O   0  0  0  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
   -3.4663   -2.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5282    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9979    1.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8104    1.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  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
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  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
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 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
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 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
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 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
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 36 49  1  0  0  0  0
 34 50  1  0  0  0  0
 10 50  1  0  0  0  0
 50 51  1  0  0  0  0
 28 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
  8 57  1  0  0  0  0
  3 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

130132  0  0  0  0  0  0  0  0999 V2000
    3.4951    6.6459   -2.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851    6.1067   -1.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3108    5.3849   -0.1767 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0915    5.8621    1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194    5.6672    1.5348 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4655    4.9443    2.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314    5.1260    0.4756 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231    3.8124    0.1411 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6042    3.1592   -0.6652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170    2.1448   -0.3329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6914    2.4465   -0.4971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2780    1.8880   -1.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932    1.8884    0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8106    2.5340    0.8769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8234    3.0516    2.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0843    3.6196    0.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8551    1.4793    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7838    1.6904   -0.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8059    0.2039    1.4640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7829    0.3952    2.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1461   -1.0005    0.6512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1179   -0.8937   -0.7099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0763   -0.8962   -1.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7997   -0.7665   -3.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2270   -1.0191   -1.1809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5900   -2.3047    1.2195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7340   -3.2830    1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2844   -2.7411    0.7409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9780   -4.1169    0.3178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1615   -5.2043    1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379   -4.6065   -1.0359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7301   -4.6334   -1.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8022   -5.9133   -1.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6936   -1.8609   -0.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076   -1.5936   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913   -1.6701   -1.7526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2800   -1.2300    0.3462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5595   -0.8957    1.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908   -0.2396   -0.2394 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5983   -0.9933   -1.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8278   -1.1531   -0.4364 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0249   -0.8616   -1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965   -1.9668   -1.4630 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5185   -2.9921   -2.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1883   -1.4526   -1.9622 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640   -0.8064   -3.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3402   -2.6098   -0.1405 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3747   -1.8638    0.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6078   -2.4402    0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6963   -1.6710    1.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7520   -3.6501    0.4416 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1237   -2.5718    0.7381 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1230   -3.8168    1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503   -2.5311   -0.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1984    0.8700   -1.0324 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3461    1.2281   -2.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812    3.9021   -0.2109 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6944    3.2599    0.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0623    5.8077   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    7.2633   -2.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2653    7.2888   -1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4029    5.4281   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080    6.9060    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576    5.1653    1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852    6.6964    1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877    4.1863    2.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615    4.5044    2.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534    5.7019    3.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758    3.3423    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492    1.9593    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8963    3.5366   -0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6806    2.1123   -2.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2554    2.4403   -1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876    0.8242   -1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563    1.8811    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345    0.8058    0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0564    3.8690    2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871    3.5411    2.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5223    2.2780    3.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0487    3.5494   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8358    0.0155    1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6291    1.0108    2.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2744    0.7190    3.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1996   -0.6292    2.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2497   -1.1048    0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7260   -0.5702   -3.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4009   -1.7240   -3.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0399    0.0124   -3.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5031   -2.0271    2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4508   -2.9607    2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3828   -3.2204    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4786   -4.3020    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529   -2.5692    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195   -4.0935    0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9155   -5.9774    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356   -5.8599    1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3215   -4.8430    2.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7639   -4.0608   -1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981   -3.6589   -1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7384   -5.1722   -2.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4518   -5.2195   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316   -5.8785   -1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216   -2.1967    0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4646   -1.7950    2.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2840   -0.2489    2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5311   -0.4764    2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828    0.1109    0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8764   -0.6010    0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5998    0.0155   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -0.4947   -2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826   -3.7047   -2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3970   -3.5783   -2.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1047   -2.4442   -3.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842    0.0613   -3.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652   -0.4023   -3.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7699   -1.4697   -4.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7142   -3.6486   -0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3587   -1.3886    2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9378   -0.7598    0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5896   -2.3333    1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1023   -1.6865    1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4799   -3.7171    2.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8467   -4.7274    1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1510   -3.9825    1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844    0.5790   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673    2.1176   -2.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4851    0.3940   -2.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877    1.3412   -1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1469    3.4712   -1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405    3.5303    0.6166 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  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  6
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 21 26  1  0
 26 27  1  0
 26 28  1  0
 28 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  6
 45 46  1  0
 43 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 47 52  1  0
 52 53  1  0
 52 54  1  0
 39 55  1  0
 55 56  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
  8 57  1  0
 57 58  1  0
 57  3  1  0
 55 10  1  0
 54 41  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  3 62  1  6
  4 63  1  0
  4 64  1  0
  5 65  1  1
  6 66  1  0
  6 67  1  0
  6 68  1  0
  8 69  1  1
 10 70  1  1
 11 71  1  6
 12 72  1  0
 12 73  1  0
 12 74  1  0
 13 75  1  0
 13 76  1  0
 15 77  1  0
 15 78  1  0
 15 79  1  0
 16 80  1  0
 19 81  1  1
 20 82  1  0
 20 83  1  0
 20 84  1  0
 21 85  1  1
 24 86  1  0
 24 87  1  0
 24 88  1  0
 26 89  1  1
 27 90  1  0
 27 91  1  0
 27 92  1  0
 28 93  1  1
 37103  1  1
 38104  1  0
 38105  1  0
 38106  1  0
 39107  1  1
 41108  1  1
 42109  1  0
 42110  1  0
 44111  1  0
 44112  1  0
 44113  1  0
 46114  1  0
 46115  1  0
 46116  1  0
 47117  1  6
 50118  1  0
 50119  1  0
 50120  1  0
 52121  1  1
 53122  1  0
 53123  1  0
 53124  1  0
 55125  1  6
 56126  1  0
 56127  1  0
 56128  1  0
 29 94  1  6
 30 95  1  0
 30 96  1  0
 30 97  1  0
 31 98  1  6
 32 99  1  0
 32100  1  0
 32101  1  0
 33102  1  0
 57129  1  6
 58130  1  0
M  END


  Mrv1533004251505442D          

 58 60  0  0  0  0            999 V2000
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   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
   -0.7145   -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  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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 O   0  0  0  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
   -1.6585   -0.5701    0.0000 C   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
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468   -3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -2.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   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
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 O   0  0  0  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
   -3.4663   -2.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5282    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9979    1.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8104    1.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  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
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  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
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 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
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 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
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 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
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 36 49  1  0  0  0  0
 34 50  1  0  0  0  0
 10 50  1  0  0  0  0
 50 51  1  0  0  0  0
 28 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
  8 57  1  0  0  0  0
  3 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0265469

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(C)OC(OC2C(C)CC(C)(O)C(=O)C(C)C(OC(C)=O)C(C)C(OC(=O)C(C)C(OC3CC(C)(OC)C(OC(C)=O)C(C)O3)C2C)C(C)C(C)O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H72O16/c1-19-17-41(12,49)37(47)24(6)35(54-28(10)44)23(5)34(21(3)26(8)43)57-39(48)25(7)36(22(4)33(19)58-40-32(46)30(50-14)16-20(2)52-40)56-31-18-42(13,51-15)38(27(9)53-31)55-29(11)45/h19-27,30-36,38,40,43,46,49H,16-18H2,1-15H3

> <INCHI_KEY>
JQMACDQCTNFQMM-UHFFFAOYSA-N

> <FORMULA>
C42H72O16

> <MOLECULAR_WEIGHT>
833.022

> <EXACT_MASS>
832.482036238

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
89.34615889427155

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[12-(acetyloxy)-9-hydroxy-6-[(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-14-(3-hydroxybutan-2-yl)-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-4-yl]oxy}-4-methoxy-2,4-dimethyloxan-3-yl acetate

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.8665006226666696

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.308409375209205

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.384112268323463

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7134294009731788

> <JCHEM_POLAR_SURFACE_AREA>
212.04

> <JCHEM_REFRACTIVITY>
206.86880000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[12-(acetyloxy)-9-hydroxy-6-[(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-14-(3-hydroxybutan-2-yl)-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-4-yl]oxy}-4-methoxy-2,4-dimethyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667   3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.667  -1.540   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.096  -1.064   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.141  -6.067   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.151  -4.353   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.471  -4.459   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -12.186   1.273   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -11.196   2.987   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -12.713   3.255   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   57                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   57                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   50                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   52                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   50                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   49                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40   42                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40                                                            
CONECT   42   38   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   42   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   36                                                       
CONECT   50   34   10   51                                                  
CONECT   51   50                                                            
CONECT   52   28   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57    8    3   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

View in JSmol

Synonyms

Value	Source
6-{[12-(acetyloxy)-9-hydroxy-6-[(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-14-(3-hydroxybutan-2-yl)-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-4-yl]oxy}-4-methoxy-2,4-dimethyloxan-3-yl acetic acid	Generator

Chemical Formula

C₄₂H₇₂O₁₆

Average Mass

833.0220 Da

Monoisotopic Mass

832.48204 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1CC(C)OC(OC2C(C)CC(C)(O)C(=O)C(C)C(OC(C)=O)C(C)C(OC(=O)C(C)C(OC3CC(C)(OC)C(OC(C)=O)C(C)O3)C2C)C(C)C(C)O)C1O

InChI Identifier

InChI=1S/C42H72O16/c1-19-17-41(12,49)37(47)24(6)35(54-28(10)44)23(5)34(21(3)26(8)43)57-39(48)25(7)36(22(4)33(19)58-40-32(46)30(50-14)16-20(2)52-40)56-31-18-42(13,51-15)38(27(9)53-31)55-29(11)45/h19-27,30-36,38,40,43,46,49H,16-18H2,1-15H3

InChI Key

JQMACDQCTNFQMM-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
Streptomyces spinichromogenes	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
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Acyloin
Monosaccharide
Oxane
Tertiary alcohol
Secondary alcohol
Cyclic ketone
Lactone
Ketone
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Ether
Dialkyl ether
Alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
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	3.09	ALOGPS
logP	3.87	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	12.38	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	212.04 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	206.87 m³·mol⁻¹	ChemAxon
Polarizability	89.35 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	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

15560070

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-{[12-(acetyloxy)-9-hydroxy-6-[(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-14-(3-hydroxybutan-2-yl)-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-4-yl]oxy}-4-methoxy-2,4-dimethyloxan-3-yl acetate (NP0265469)

MOL for NP0265469 (6-{[12-(acetyloxy)-9-hydroxy-6-[(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-14-(3-hydroxybutan-2-yl)-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-4-yl]oxy}-4-methoxy-2,4-dimethyloxan-3-yl acetate)

3D MOL for NP0265469 (6-{[12-(acetyloxy)-9-hydroxy-6-[(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-14-(3-hydroxybutan-2-yl)-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-4-yl]oxy}-4-methoxy-2,4-dimethyloxan-3-yl acetate)

3D SDF for NP0265469 (6-{[12-(acetyloxy)-9-hydroxy-6-[(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-14-(3-hydroxybutan-2-yl)-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-4-yl]oxy}-4-methoxy-2,4-dimethyloxan-3-yl acetate)

3D-SDF for NP0265469 (6-{[12-(acetyloxy)-9-hydroxy-6-[(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-14-(3-hydroxybutan-2-yl)-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-4-yl]oxy}-4-methoxy-2,4-dimethyloxan-3-yl acetate)

PDB for NP0265469 (6-{[12-(acetyloxy)-9-hydroxy-6-[(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-14-(3-hydroxybutan-2-yl)-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-4-yl]oxy}-4-methoxy-2,4-dimethyloxan-3-yl acetate)

3D PDB for NP0265469 (6-{[12-(acetyloxy)-9-hydroxy-6-[(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-14-(3-hydroxybutan-2-yl)-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-4-yl]oxy}-4-methoxy-2,4-dimethyloxan-3-yl acetate)

SMILES for NP0265469 (6-{[12-(acetyloxy)-9-hydroxy-6-[(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-14-(3-hydroxybutan-2-yl)-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-4-yl]oxy}-4-methoxy-2,4-dimethyloxan-3-yl acetate)

INCHI for NP0265469 (6-{[12-(acetyloxy)-9-hydroxy-6-[(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-14-(3-hydroxybutan-2-yl)-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-4-yl]oxy}-4-methoxy-2,4-dimethyloxan-3-yl acetate)

Structure for NP0265469 (6-{[12-(acetyloxy)-9-hydroxy-6-[(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-14-(3-hydroxybutan-2-yl)-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-4-yl]oxy}-4-methoxy-2,4-dimethyloxan-3-yl acetate)

3D Structure for NP0265469 (6-{[12-(acetyloxy)-9-hydroxy-6-[(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-14-(3-hydroxybutan-2-yl)-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-4-yl]oxy}-4-methoxy-2,4-dimethyloxan-3-yl acetate)