NP-MRD: Showing NP-Card for 8,10,11,12-tetrahydroxy-20-(4-hydroxyhexyl)-11,13,15,17,19-pentamethyl-1-oxacycloicosa-3,5,15-trien-2-one (NP0241487)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 01:34:47 UTC

Updated at

2022-09-07 01:34:48 UTC

NP-MRD ID

NP0241487

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8,10,11,12-tetrahydroxy-20-(4-hydroxyhexyl)-11,13,15,17,19-pentamethyl-1-oxacycloicosa-3,5,15-trien-2-one

Description

Levantilide C 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. 8,10,11,12-tetrahydroxy-20-(4-hydroxyhexyl)-11,13,15,17,19-pentamethyl-1-oxacycloicosa-3,5,15-trien-2-one was first documented in 2013 (PMID: 23157320). Based on a literature review very few articles have been published on Levantilide C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072203342D          

 37 37  0  0  0  0            999 V2000
   -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  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    0.4125    0.0000 O   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  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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   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
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    7.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848    6.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368    5.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    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
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
    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
    2.8579    2.4750    0.0000 C   0  0  0  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
    2.1434    1.2375    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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  2  0  0  0  0
 12 10  1  4  0  0  0
 12 13  2  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  4  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END

     RDKit          3D

 89 89  0  0  0  0  0  0  0  0999 V2000
    8.2196    0.2369    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7449    0.3180   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3986    1.7582   -0.2895 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6365    2.4166    0.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234    1.9735   -0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4975    1.2245   -1.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    1.4044   -2.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340    0.9964   -1.2063 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0561    1.6602   -0.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    2.7472    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    3.9292    0.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196    2.7798    2.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450    2.0769    2.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387    1.1013    2.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300    1.3075    1.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4566    2.5726    1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833    2.5923    1.0020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6503    2.9751    2.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4043    1.2640    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5608    1.3415   -0.5067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5528    2.2152   -0.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2318    0.0010   -0.7337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9921   -0.3738    0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2342    0.2916   -1.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3310   -1.0482   -1.2956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2251   -0.5088   -1.9583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8189   -2.0497   -0.2889 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5501   -3.3729   -0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385   -2.2869   -0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679   -2.3404    0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986   -2.4198    2.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787   -2.3272    1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073   -2.2602    0.1370 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6664   -3.5434   -0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754   -1.0438   -0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107   -0.5115   -0.8889 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7451   -1.3262   -1.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8575    0.5791   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5218   -0.8008    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4276    0.8454    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6836   -0.2950   -1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1481   -0.1285    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0562    2.2027   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2386    1.9078    1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7549    3.0552   -0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3643    1.5526    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1344    1.5700   -2.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046    0.1585   -1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504    1.1051   -3.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403    2.5438   -2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745    1.0457   -1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    3.4941    2.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1382    2.2008    4.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2003    0.0657    2.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6964    0.4471    1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869    3.4775    1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610    2.6566    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1641    3.3880    0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726    2.3433    2.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315    0.8796   -0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6857    0.6283    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2505    1.6919   -1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2891    2.2179   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4678   -0.3388    1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8669    0.3383    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4891   -1.3723    0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9938   -0.3499   -1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8959   -1.5801   -2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9668   -1.0358   -2.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1060   -1.6555    0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3363   -3.4568    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0297   -3.3239   -1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8440   -4.2263   -0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9180   -1.4871   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838   -3.2588   -0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9854   -1.4172    2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4261   -3.1497    1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731   -2.8138    3.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573   -2.3724    2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755   -2.2591    0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879   -4.2858   -0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6743   -3.9372   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1264   -3.4038   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463   -1.3921   -1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122   -0.3001   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427   -0.6225    0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0504   -0.8273   -2.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392   -1.9133   -1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629   -2.1623   -2.3158 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  6
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36  8  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  6
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  6
 12 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  6
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  6
 21 63  1  0
 23 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 25 68  1  6
 26 69  1  0
 27 70  1  1
 28 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 31 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 33 80  1  1
 34 81  1  0
 34 82  1  0
 34 83  1  0
 35 84  1  0
 35 85  1  0
 36 86  1  1
 37 87  1  0
 37 88  1  0
 37 89  1  0
M  END


  Mrv1652309072203342D          

 37 37  0  0  0  0            999 V2000
   -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  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    0.4125    0.0000 O   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  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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   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
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    7.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848    6.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368    5.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    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
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
    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
    2.8579    2.4750    0.0000 C   0  0  0  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
    2.1434    1.2375    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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  2  0  0  0  0
 12 10  1  4  0  0  0
 12 13  2  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  4  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241487

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(O)CCCC1OC(=O)C=CC=CCC(O)CC(O)C(C)(O)C(O)C(C)CC(C)=CC(C)CC1C

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O7/c1-7-24(31)13-11-14-26-22(4)17-20(2)16-21(3)18-23(5)29(35)30(6,36)27(33)19-25(32)12-9-8-10-15-28(34)37-26/h8-10,15-16,20,22-27,29,31-33,35-36H,7,11-14,17-19H2,1-6H3

> <INCHI_KEY>
NRAFDWWUQUTQAC-UHFFFAOYSA-N

> <FORMULA>
C30H52O7

> <MOLECULAR_WEIGHT>
524.739

> <EXACT_MASS>
524.371304014

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
59.89220861584586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8,10,11,12-tetrahydroxy-20-(4-hydroxyhexyl)-11,13,15,17,19-pentamethyl-1-oxacycloicosa-3,5,15-trien-2-one

> <JCHEM_LOGP>
4.200912757999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.187400572873305

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.958563342659591

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3767394961699395

> <JCHEM_POLAR_SURFACE_AREA>
127.45

> <JCHEM_REFRACTIVITY>
150.09630000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
8,10,11,12-tetrahydroxy-20-(4-hydroxyhexyl)-11,13,15,17,19-pentamethyl-1-oxacycloicosa-3,5,15-trien-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.000   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       2.667   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.335  15.400   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.195  14.537   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.185  12.823   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.042  10.143   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001   2.310   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                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   36                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35    8   37                                                  
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₂O₇

Average Mass

524.7390 Da

Monoisotopic Mass

524.37130 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(O)CCCC1OC(=O)C=CC=CCC(O)CC(O)C(C)(O)C(O)C(C)CC(C)=CC(C)CC1C

InChI Identifier

InChI=1S/C30H52O7/c1-7-24(31)13-11-14-26-22(4)17-20(2)16-21(3)18-23(5)29(35)30(6,36)27(33)19-25(32)12-9-8-10-15-28(34)37-26/h8-10,15-16,20,22-27,29,31-33,35-36H,7,11-14,17-19H2,1-6H3

InChI Key

NRAFDWWUQUTQAC-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

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
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Lactone
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organic oxide
Carbonyl group
Organooxygen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
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

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

139587302

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Fei P, Chuan-Xi W, Yang X, Hong-Lei J, Lu-Jie C, Uribe P, Bull AT, Goodfellow M, Hong J, Yun-Yang L: A new 20-membered macrolide produced by a marine-derived Micromonospora strain. Nat Prod Res. 2013 Aug;27(15):1366-71. doi: 10.1080/14786419.2012.740038. Epub 2012 Nov 16. [PubMed:23157320 ]
LOTUS database [Link]

Showing NP-Card for 8,10,11,12-tetrahydroxy-20-(4-hydroxyhexyl)-11,13,15,17,19-pentamethyl-1-oxacycloicosa-3,5,15-trien-2-one (NP0241487)

MOL for NP0241487 (8,10,11,12-tetrahydroxy-20-(4-hydroxyhexyl)-11,13,15,17,19-pentamethyl-1-oxacycloicosa-3,5,15-trien-2-one)

3D MOL for NP0241487 (8,10,11,12-tetrahydroxy-20-(4-hydroxyhexyl)-11,13,15,17,19-pentamethyl-1-oxacycloicosa-3,5,15-trien-2-one)

3D SDF for NP0241487 (8,10,11,12-tetrahydroxy-20-(4-hydroxyhexyl)-11,13,15,17,19-pentamethyl-1-oxacycloicosa-3,5,15-trien-2-one)

3D-SDF for NP0241487 (8,10,11,12-tetrahydroxy-20-(4-hydroxyhexyl)-11,13,15,17,19-pentamethyl-1-oxacycloicosa-3,5,15-trien-2-one)

PDB for NP0241487 (8,10,11,12-tetrahydroxy-20-(4-hydroxyhexyl)-11,13,15,17,19-pentamethyl-1-oxacycloicosa-3,5,15-trien-2-one)

3D PDB for NP0241487 (8,10,11,12-tetrahydroxy-20-(4-hydroxyhexyl)-11,13,15,17,19-pentamethyl-1-oxacycloicosa-3,5,15-trien-2-one)

SMILES for NP0241487 (8,10,11,12-tetrahydroxy-20-(4-hydroxyhexyl)-11,13,15,17,19-pentamethyl-1-oxacycloicosa-3,5,15-trien-2-one)

INCHI for NP0241487 (8,10,11,12-tetrahydroxy-20-(4-hydroxyhexyl)-11,13,15,17,19-pentamethyl-1-oxacycloicosa-3,5,15-trien-2-one)

Structure for NP0241487 (8,10,11,12-tetrahydroxy-20-(4-hydroxyhexyl)-11,13,15,17,19-pentamethyl-1-oxacycloicosa-3,5,15-trien-2-one)

3D Structure for NP0241487 (8,10,11,12-tetrahydroxy-20-(4-hydroxyhexyl)-11,13,15,17,19-pentamethyl-1-oxacycloicosa-3,5,15-trien-2-one)