NP-MRD: Showing NP-Card for 2-[(14e)-9-{[4-(dimethylamino)-3-hydroxy-5-{[(2r,5r,6s)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde (NP0157101)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 14:25:05 UTC

Updated at

2022-09-02 14:25:05 UTC

NP-MRD ID

NP0157101

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(14e)-9-{[4-(dimethylamino)-3-hydroxy-5-{[(2r,5r,6s)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde

Description

Cirramycin F2 belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. 2-[(14e)-9-{[4-(dimethylamino)-3-hydroxy-5-{[(2r,5r,6s)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde is found in Streptomyces cirratus. Based on a literature review very few articles have been published on Cirramycin F2.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022216252D          

 50 53  0  0  1  0            999 V2000
    3.9069    1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724   -0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301    0.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956   -1.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6493    0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3109   -0.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0685   -0.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2148   -1.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0398   -1.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572   -1.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1188   -2.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8764   -1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9725   -0.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7301   -0.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8261    0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3917   -1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1493   -0.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2454    0.0319    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0030    0.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0990    1.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4374    1.6707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5335    2.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6798    1.3442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0182    1.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5838    0.5248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2957   -1.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9573   -2.4263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8612   -3.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7149   -2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5380   -2.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4420   -3.0793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612   -2.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0228   -2.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9267   -3.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5883   -4.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035   -2.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5075   -3.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -4.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7499   -3.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538   -4.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0883   -3.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1843   -2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5227   -2.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298   -2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611   -1.5946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188   -1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764   -0.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0380   -1.4344    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  1  0  0  0  0
  5  6  2  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 20 27  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  1  0  0  0  0
 12 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
  3 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

     RDKit          3D

111114  0  0  0  0  0  0  0  0999 V2000
   -5.8541    3.1720   -2.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5641    2.3219   -1.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6183    1.2988   -1.1012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5538    1.9198   -0.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3863    2.2522   -1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8087    3.3499   -0.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272    1.4134   -2.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    0.9723   -1.5512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5367    0.8157   -2.6475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5413   -0.3130   -0.7646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2978   -1.4213   -1.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034   -0.5018    0.3518 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5239    0.2907    0.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6955   -0.4182    0.0381 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5552   -0.0143    1.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -0.9093    1.1166 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0636   -2.3026    1.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907   -0.8460   -0.1004 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4299    0.1423    0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6985   -0.3166    0.4221 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1668   -0.0386    1.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6910   -0.0544    1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2768    0.9862    0.9408 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4963    0.6124    0.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2600    1.2787   -0.1699 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4294    2.4780    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5606    0.1523   -0.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7606   -0.6965   -1.3775 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4629    0.0159   -2.3975 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7859    1.3695   -2.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716   -0.2567   -3.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3678   -0.1464   -1.2615 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3022    1.2286   -1.4969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1743   -0.4157    1.7574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0182    0.7611    2.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822    2.0088    1.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402    3.1214    2.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072   -1.7203    2.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880   -2.1837    2.5820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7824   -1.3181    3.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4786   -2.9762    1.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6270   -3.1699    0.5274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7657   -3.5634    1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9356   -3.1274    0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4676   -1.8241    0.5845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8477   -1.8865   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5171   -0.9351    1.7647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7564   -0.6633    0.4908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4828    0.4522   -0.2076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1969    1.3887    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6453    3.7804   -3.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3530    2.6010   -3.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1977    3.8887   -2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9692    3.0236   -0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4134    1.7583   -2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2581    0.6724   -1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3163    0.5615   -2.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4769    2.0892   -2.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9892    1.8129   -0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523    0.6728   -3.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6140   -0.3870   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7773   -2.2695   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570   -1.7915   -2.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802   -1.0941   -2.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889   -1.5660    0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595   -1.4994    0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2029   -0.6650    2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266   -2.7865    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217   -2.3663    1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148   -2.9038    1.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0737   -1.8162   -0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6667   -1.4344    0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8645   -0.8855    2.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7488    0.8711    2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0095    0.1417    2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9899   -1.0887    1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4055    1.9303    1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0418    1.3672    0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8968    1.5603   -1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    2.2782    0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8893    2.9823    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4646    3.2624   -0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338   -1.7451   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9048    1.4781   -2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5357    1.7933   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3854    2.0239   -2.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779   -0.3858   -3.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026   -1.2574   -4.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3716    0.5141   -4.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220   -0.6100   -2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226    1.4554   -2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903   -0.1257    2.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791    0.7592    3.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    0.8538    1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437    1.9286    1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569   -2.5055    1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9010   -1.9439    3.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6640   -3.0351    3.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474   -1.0448    4.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6728   -1.9024    3.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1841   -0.4171    2.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7798   -4.7191    1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7506   -3.9260    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5226   -1.1172    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3389   -2.8666    0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6743   -1.9334   -1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7026   -0.5171    0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2683    0.0142   -0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5435    2.2271    1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4244    0.8138    1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1605    1.7071    0.3360 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 18 28  1  0
 28 32  1  0
 32 33  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 12 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 34 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  6
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49  3  1  0
 32 14  1  0
 48 45  1  0
 27 20  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  6
  7 57  1  0
  7 58  1  0
  8 59  1  1
  9 60  1  0
 10 61  1  1
 11 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  6
 14 66  1  1
 16 67  1  1
 17 68  1  0
 17 69  1  0
 17 70  1  0
 18 71  1  6
 20 72  1  1
 21 73  1  0
 21 74  1  0
 22 75  1  0
 22 76  1  0
 23 77  1  1
 24 78  1  0
 25 79  1  6
 26 80  1  0
 26 81  1  0
 26 82  1  0
 28 83  1  6
 32 90  1  6
 33 91  1  0
 30 84  1  0
 30 85  1  0
 30 86  1  0
 31 87  1  0
 31 88  1  0
 31 89  1  0
 34 92  1  1
 35 93  1  0
 35 94  1  0
 36 95  1  0
 38 96  1  0
 38 97  1  0
 39 98  1  1
 40 99  1  0
 40100  1  0
 40101  1  0
 43102  1  0
 44103  1  0
 46104  1  0
 46105  1  0
 46106  1  0
 48107  1  1
 49108  1  6
 50109  1  0
 50110  1  0
 50111  1  0
M  END


  Mrv1652309022216252D          

 50 53  0  0  1  0            999 V2000
    3.9069    1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724   -0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301    0.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956   -1.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6493    0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3109   -0.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0685   -0.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2148   -1.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0398   -1.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572   -1.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1188   -2.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8764   -1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9725   -0.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7301   -0.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8261    0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3917   -1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1493   -0.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2454    0.0319    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0030    0.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0990    1.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4374    1.6707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5335    2.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6798    1.3442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0182    1.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5838    0.5248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2957   -1.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9573   -2.4263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8612   -3.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7149   -2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5380   -2.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4420   -3.0793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612   -2.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0228   -2.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9267   -3.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5883   -4.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035   -2.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5075   -3.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -4.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7499   -3.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538   -4.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0883   -3.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1843   -2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5227   -2.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298   -2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611   -1.5946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188   -1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764   -0.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0380   -1.4344    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  1  0  0  0  0
  5  6  2  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 20 27  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  1  0  0  0  0
 12 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
  3 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0157101

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O[C@@H]3CC[C@@H](O)[C@H](C)O3)C(C2O)N(C)C)C(CC=O)CC(C)C(=O)\C=C\C2(C)OC2C1C

> <INCHI_IDENTIFIER>
InChI=1S/C37H61NO12/c1-10-28-21(4)35-37(7,50-35)15-13-25(40)19(2)17-24(14-16-39)33(20(3)27(42)18-29(43)47-28)49-36-32(44)31(38(8)9)34(23(6)46-36)48-30-12-11-26(41)22(5)45-30/h13,15-16,19-24,26-28,30-36,41-42,44H,10-12,14,17-18H2,1-9H3/b15-13+/t19?,20?,21?,22-,23?,24?,26+,27?,28?,30+,31?,32?,33?,34?,35?,36?,37?/m0/s1

> <INCHI_KEY>
SAOQQRXVSNNARU-HXDONHASSA-N

> <FORMULA>
C37H61NO12

> <MOLECULAR_WEIGHT>
711.89

> <EXACT_MASS>
711.419376408

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
76.66485795177387

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(14E)-9-{[4-(dimethylamino)-3-hydroxy-5-{[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
2.8734606406666683

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.06778006731805

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.726895509629323

> <JCHEM_PKA_STRONGEST_BASIC>
7.195319488103795

> <JCHEM_POLAR_SURFACE_AREA>
173.81999999999996

> <JCHEM_REFRACTIVITY>
183.08080000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(14E)-9-{[4-(dimethylamino)-3-hydroxy-5-{[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       7.293   2.222   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.114   0.692   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.349  -0.228   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.763   0.382   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.998  -0.538   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.818  -2.068   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      12.412   0.071   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.647  -0.849   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      15.061  -0.239   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.468  -2.378   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.008  -2.397   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.053  -2.988   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.288  -3.908   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.703  -3.299   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.882  -1.769   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      16.296  -1.159   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.475   0.370   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.531  -2.079   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      18.945  -1.470   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      19.125   0.060   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.539   0.669   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.718   2.199   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.483   3.119   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      19.663   4.648   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      18.069   2.509   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.834   3.429   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      17.890   0.980   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      17.352  -3.609   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      18.587  -4.529   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      18.408  -6.059   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.001  -3.920   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.938  -4.219   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      15.758  -5.748   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.874  -4.518   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.109  -5.438   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.930  -6.967   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      14.165  -7.887   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.460  -5.127   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.281  -6.657   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.516  -7.577   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.866  -7.266   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.687  -8.796   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.631  -6.346   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.811  -4.817   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.576  -3.897   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.656  -5.131   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.341  -2.976   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       6.755  -2.367   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.169  -1.757   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.404  -2.677   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   49                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   34                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   32                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   20                                                       
CONECT   28   18   29   32                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   28   14   33                                                  
CONECT   33   32                                                            
CONECT   34   12   35   38                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   34   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   45   49                                                  
CONECT   49   48    3   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

View in JSmol

Synonyms

Value	Source
Cirramycin F-2	MeSH

Chemical Formula

C₃₇H₆₁NO₁₂

Average Mass

711.8900 Da

Monoisotopic Mass

711.41938 Da

IUPAC Name

2-[(14E)-9-{[4-(dimethylamino)-3-hydroxy-5-{[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O[C@@H]3CC[C@@H](O)[C@H](C)O3)C(C2O)N(C)C)C(CC=O)CC(C)C(=O)\C=C\C2(C)OC2C1C

InChI Identifier

InChI=1S/C37H61NO12/c1-10-28-21(4)35-37(7,50-35)15-13-25(40)19(2)17-24(14-16-39)33(20(3)27(42)18-29(43)47-28)49-36-32(44)31(38(8)9)34(23(6)46-36)48-30-12-11-26(41)22(5)45-30/h13,15-16,19-24,26-28,30-36,41-42,44H,10-12,14,17-18H2,1-9H3/b15-13+/t19?,20?,21?,22-,23?,24?,26+,27?,28?,30+,31?,32?,33?,34?,35?,36?,37?/m0/s1

InChI Key

SAOQQRXVSNNARU-HXDONHASSA-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 cirratus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Alpha-hydrogen aldehyde
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Cyclic ketone
Acetal
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Alcohol
Organonitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Aldehyde
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	2.13	ALOGPS
logP	2.87	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.73	ChemAxon
pKa (Strongest Basic)	7.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	173.82 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	183.08 m³·mol⁻¹	ChemAxon
Polarizability	76.66 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00017663

Chemspider ID

4944401

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6440083

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(14e)-9-{[4-(dimethylamino)-3-hydroxy-5-{[(2r,5r,6s)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde (NP0157101)

MOL for NP0157101 (2-[(14e)-9-{[4-(dimethylamino)-3-hydroxy-5-{[(2r,5r,6s)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde)

3D MOL for NP0157101 (2-[(14e)-9-{[4-(dimethylamino)-3-hydroxy-5-{[(2r,5r,6s)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde)

3D SDF for NP0157101 (2-[(14e)-9-{[4-(dimethylamino)-3-hydroxy-5-{[(2r,5r,6s)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde)

3D-SDF for NP0157101 (2-[(14e)-9-{[4-(dimethylamino)-3-hydroxy-5-{[(2r,5r,6s)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde)

PDB for NP0157101 (2-[(14e)-9-{[4-(dimethylamino)-3-hydroxy-5-{[(2r,5r,6s)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde)

3D PDB for NP0157101 (2-[(14e)-9-{[4-(dimethylamino)-3-hydroxy-5-{[(2r,5r,6s)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde)

SMILES for NP0157101 (2-[(14e)-9-{[4-(dimethylamino)-3-hydroxy-5-{[(2r,5r,6s)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde)

INCHI for NP0157101 (2-[(14e)-9-{[4-(dimethylamino)-3-hydroxy-5-{[(2r,5r,6s)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde)

Structure for NP0157101 (2-[(14e)-9-{[4-(dimethylamino)-3-hydroxy-5-{[(2r,5r,6s)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde)

3D Structure for NP0157101 (2-[(14e)-9-{[4-(dimethylamino)-3-hydroxy-5-{[(2r,5r,6s)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde)