NP-MRD: Showing NP-Card for (1r,5s,7s,9s,10s,11s,15s,17s,19s)-10-methyl-5,15-bis[(1s,2s)-2-methylcyclopropyl]-9,19-bis({[(2s,3r,4s,5r)-3,4,5-trimethoxyoxan-2-yl]oxy})-4,14,21,22-tetraoxatricyclo[15.3.1.1⁷,¹¹]docosane-3,13-dione (NP0184656)

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Record Information

Version

2.0

Created at

2022-09-03 23:50:10 UTC

Updated at

2022-09-03 23:50:11 UTC

NP-MRD ID

NP0184656

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,5s,7s,9s,10s,11s,15s,17s,19s)-10-methyl-5,15-bis[(1s,2s)-2-methylcyclopropyl]-9,19-bis({[(2s,3r,4s,5r)-3,4,5-trimethoxyoxan-2-yl]oxy})-4,14,21,22-tetraoxatricyclo[15.3.1.1⁷,¹¹]docosane-3,13-dione

Description

ClavosolideD 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. (1r,5s,7s,9s,10s,11s,15s,17s,19s)-10-methyl-5,15-bis[(1s,2s)-2-methylcyclopropyl]-9,19-bis({[(2s,3r,4s,5r)-3,4,5-trimethoxyoxan-2-yl]oxy})-4,14,21,22-tetraoxatricyclo[15.3.1.1⁷,¹¹]docosane-3,13-dione is found in Stelletta clavosa. Based on a literature review very few articles have been published on ClavosolideD.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042201502D          

 59 65  0  0  1  0            999 V2000
   -0.1006   -4.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9249   -4.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3085   -3.6666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1328   -3.6336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5736   -4.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1900   -5.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5165   -2.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757   -2.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514   -2.2388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8106   -1.5413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137   -1.5743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4544   -0.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788   -0.9099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7718   -0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755    0.3769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1905    1.1511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5566    1.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308    1.9641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8588    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904    0.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0925    0.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4384    1.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7596   -0.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1901   -0.8769    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7494   -1.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1330   -2.3047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9573   -2.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.6403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2224   -1.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6060   -2.4037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4304   -2.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8140   -3.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3732   -3.8645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7568   -4.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5812   -4.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5489   -3.8315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1082   -4.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2838   -4.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1653   -3.1011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3409   -3.0681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9002   -3.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0145   -0.9099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4552   -0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6400   -3.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363   -3.5916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2213   -4.3658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8552   -4.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0810   -5.1788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5530   -5.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214   -3.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3193   -3.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733   -4.2758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6522   -3.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216   -2.3377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3973   -2.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6624   -1.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8678   -2.9691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0434   -3.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402   -3.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 11 10  1  1  0  0  0
 11 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  1  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 28 42  1  0  0  0  0
 24 42  1  0  0  0  0
 42 43  1  6  0  0  0
 26 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  6  0  0  0
 45 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 11 55  1  0  0  0  0
 54 56  1  1  0  0  0
 13 56  1  1  0  0  0
  9 57  1  0  0  0  0
  3 57  1  0  0  0  0
 57 58  1  6  0  0  0
 58 59  1  0  0  0  0
M  END

     RDKit          3D

129135  0  0  0  0  0  0  0  0999 V2000
   11.3292   -0.0724   -0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4018   -0.4426    0.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2346   -0.9531   -0.1911 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9468   -2.3739    0.3016 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8980   -3.2336   -0.2098 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6577   -3.8455    0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5521   -2.7127   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1288   -1.8161   -1.1879 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8401   -0.5651   -0.6375 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6459   -0.6302    0.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6694    0.2092   -0.4443 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4263   -0.5339   -0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5283    0.5167   -1.4963 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2833   -0.1709   -2.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250    0.9089   -2.2022 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3250    1.3786   -3.6229 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5238    2.4208   -4.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517    2.8063   -3.7599 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9155    3.1156   -4.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0367    0.3758   -1.8573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2205    1.0432   -1.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225    0.5031   -2.3650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4828    2.3039   -1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484    2.2211    0.1401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5529    1.8693    1.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778    1.8910    2.4239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5455    1.3217    2.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3177    1.2922    1.1932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1236    0.1343    1.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4654    0.4112    1.0864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1052   -0.0765    2.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2312   -1.4421    2.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3455   -2.1694    1.2972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7280   -3.5209    1.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6818   -4.3494    1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5231   -1.7142   -0.1214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2895   -1.6821   -0.7640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2959   -2.5055   -1.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0789   -0.2980   -0.0959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4667   -0.3780    0.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0756    0.2027   -1.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5035    1.3110   -0.0613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3826    1.9234   -1.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2534    1.2771    3.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518    0.7801    2.8874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0882   -0.7333    2.7475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1036   -1.3585    1.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583   -1.3141    1.4153 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0886   -2.6344    1.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228    1.3878    1.7161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    1.9436    1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0161    1.3325    1.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911    1.7623    0.4475 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2268    1.1830    0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697    1.5123   -0.6699 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0121   -0.1153    0.2085 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3661    1.2072   -0.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3158    1.9873    1.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2204    0.3206   -0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9476    0.7175   -1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6566   -0.9480   -1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2504   -0.9739   -1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0153   -2.3744    1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0772   -4.4457    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2504   -3.1093    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4177   -4.4780    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8876   -2.6817    0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5769   -3.7193   -0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6939    0.1594   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0194    0.7754   -1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9670   -1.0479   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011   -1.2381   -1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0926    0.9221   -2.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508   -0.9861   -1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554   -0.5855   -3.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4300    1.7092   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285    0.6912   -4.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616    2.4272   -5.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860    2.8902   -3.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8851    3.4422   -2.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952    3.1866   -4.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516    4.0988   -5.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832    2.3013   -5.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8265    3.0946   -1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748    2.6913   -0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7683    3.2404    0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2662    2.9778    2.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4864    0.2781    2.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1647    1.8673    3.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0325    2.1423    1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6978    1.4965    1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2835   -1.7890    2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0184656

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1CO[C@@H](O[C@H]2C[C@H]3C[C@H](OC(=O)C[C@@H]4O[C@@H](C[C@H](O[C@@H]5OC[C@@H](OC)[C@H](OC)[C@H]5OC)[C@H]4C)C[C@H](OC(=O)C[C@@H](C2)O3)[C@H]2C[C@@H]2C)[C@H]2C[C@@H]2C)[C@H](OC)[C@H]1OC

> <INCHI_IDENTIFIER>
InChI=1S/C43H70O16/c1-21-10-28(21)32-15-25-12-24(56-42-40(50-8)38(48-6)34(46-4)19-52-42)13-26(54-25)17-36(44)57-33(29-11-22(29)2)16-27-14-30(23(3)31(55-27)18-37(45)58-32)59-43-41(51-9)39(49-7)35(47-5)20-53-43/h21-35,38-43H,10-20H2,1-9H3/t21-,22-,23+,24-,25-,26+,27-,28-,29-,30-,31-,32-,33-,34+,35+,38-,39-,40+,41+,42-,43-/m0/s1

> <INCHI_KEY>
LSNXGXQGYRLLGE-LZMMTNHPSA-N

> <FORMULA>
C43H70O16

> <MOLECULAR_WEIGHT>
843.017

> <EXACT_MASS>
842.466386174

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
93.02288099688823

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5S,7S,9S,10S,11S,15S,17S,19S)-10-methyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-9,19-bis({[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxy})-4,14,21,22-tetraoxatricyclo[15.3.1.1^{7,11}]docosane-3,13-dione

> <JCHEM_LOGP>
2.93474418133333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.264112724437147

> <JCHEM_POLAR_SURFACE_AREA>
163.36

> <JCHEM_REFRACTIVITY>
207.20019999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5S,7S,9S,10S,11S,15S,17S,19S)-10-methyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-9,19-bis({[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxy})-4,14,21,22-tetraoxatricyclo[15.3.1.1^{7,11}]docosane-3,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.188  -8.269   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.726  -8.208   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.443  -6.844   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.981  -6.783   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.804  -8.084   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.088  -9.448   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.697  -5.419   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.875  -4.117   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.336  -4.179   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.513  -2.877   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.026  -2.939   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.848  -1.637   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.387  -1.699   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.307  -0.100   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.621   0.704   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.089   2.149   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.906   3.134   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.351   3.666   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.336   4.850   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.142   0.943   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.639   0.583   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.285   1.981   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.885  -0.323   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.688  -1.637   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.866  -2.939   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.582  -4.302   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.120  -4.364   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.943  -3.062   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.482  -3.123   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      14.198  -4.487   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      15.737  -4.548   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      16.453  -5.912   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.630  -7.214   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      16.346  -8.577   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      17.885  -8.639   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.091  -7.152   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.269  -8.454   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      11.730  -8.392   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.375  -5.789   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      11.836  -5.727   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      11.014  -7.029   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.227  -1.699   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.050  -0.397   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.661  -5.901   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.348  -6.704   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.880  -8.149   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.063  -9.135   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.618  -9.667   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.632 -10.850   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       5.827  -6.944   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.329  -6.583   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       3.684  -7.982   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       3.084  -5.677   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.280  -4.364   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.742  -4.302   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       3.103  -3.062   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -1.620  -5.542   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -0.081  -5.604   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       0.635  -6.967   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   57                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   57                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   55                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   56                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   18                                                       
CONECT   18   17   16   19                                                  
CONECT   19   18                                                            
CONECT   20   15   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   42                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   44                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   42                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   39                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   30   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   28   24   43                                                  
CONECT   43   42                                                            
CONECT   44   26   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46   48                                                       
CONECT   48   47   46   49                                                  
CONECT   49   48                                                            
CONECT   50   45   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54   11                                                       
CONECT   56   54   13                                                       
CONECT   57    9    3   58                                                  
CONECT   58   57   59                                                       
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  130    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₇₀O₁₆

Average Mass

843.0170 Da

Monoisotopic Mass

842.46639 Da

IUPAC Name

(1R,5S,7S,9S,10S,11S,15S,17S,19S)-10-methyl-5,15-bis[(1S,2S)-2-methylcyclopropyl]-9,19-bis({[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxy})-4,14,21,22-tetraoxatricyclo[15.3.1.1^{7,11}]docosane-3,13-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1CO[C@@H](O[C@H]2C[C@H]3C[C@H](OC(=O)C[C@@H]4O[C@@H](C[C@H](O[C@@H]5OC[C@@H](OC)[C@H](OC)[C@H]5OC)[C@H]4C)C[C@H](OC(=O)C[C@@H](C2)O3)[C@H]2C[C@@H]2C)[C@H]2C[C@@H]2C)[C@H](OC)[C@H]1OC

InChI Identifier

InChI=1S/C43H70O16/c1-21-10-28(21)32-15-25-12-24(56-42-40(50-8)38(48-6)34(46-4)19-52-42)13-26(54-25)17-36(44)57-33(29-11-22(29)2)16-27-14-30(23(3)31(55-27)18-37(45)58-32)59-43-41(51-9)39(49-7)35(47-5)20-53-43/h21-35,38-43H,10-20H2,1-9H3/t21-,22-,23+,24-,25-,26+,27-,28-,29-,30-,31-,32-,33-,34+,35+,38-,39-,40+,41+,42-,43-/m0/s1

InChI Key

LSNXGXQGYRLLGE-LZMMTNHPSA-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
Stelletta clavosa	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
Dicarboxylic acid or derivatives
Oxane
Monosaccharide
Carboxylic acid ester
Lactone
Acetal
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
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	2.93	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	163.36 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	207.2 m³·mol⁻¹	ChemAxon
Polarizability	93.02 Å³	ChemAxon
Number of Rings	7	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

9989490

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11814832

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,5s,7s,9s,10s,11s,15s,17s,19s)-10-methyl-5,15-bis[(1s,2s)-2-methylcyclopropyl]-9,19-bis({[(2s,3r,4s,5r)-3,4,5-trimethoxyoxan-2-yl]oxy})-4,14,21,22-tetraoxatricyclo[15.3.1.1⁷,¹¹]docosane-3,13-dione (NP0184656)

MOL for NP0184656 ((1r,5s,7s,9s,10s,11s,15s,17s,19s)-10-methyl-5,15-bis[(1s,2s)-2-methylcyclopropyl]-9,19-bis({[(2s,3r,4s,5r)-3,4,5-trimethoxyoxan-2-yl]oxy})-4,14,21,22-tetraoxatricyclo[15.3.1.1⁷,¹¹]docosane-3,13-dione)

3D MOL for NP0184656 ((1r,5s,7s,9s,10s,11s,15s,17s,19s)-10-methyl-5,15-bis[(1s,2s)-2-methylcyclopropyl]-9,19-bis({[(2s,3r,4s,5r)-3,4,5-trimethoxyoxan-2-yl]oxy})-4,14,21,22-tetraoxatricyclo[15.3.1.1⁷,¹¹]docosane-3,13-dione)

3D SDF for NP0184656 ((1r,5s,7s,9s,10s,11s,15s,17s,19s)-10-methyl-5,15-bis[(1s,2s)-2-methylcyclopropyl]-9,19-bis({[(2s,3r,4s,5r)-3,4,5-trimethoxyoxan-2-yl]oxy})-4,14,21,22-tetraoxatricyclo[15.3.1.1⁷,¹¹]docosane-3,13-dione)

3D-SDF for NP0184656 ((1r,5s,7s,9s,10s,11s,15s,17s,19s)-10-methyl-5,15-bis[(1s,2s)-2-methylcyclopropyl]-9,19-bis({[(2s,3r,4s,5r)-3,4,5-trimethoxyoxan-2-yl]oxy})-4,14,21,22-tetraoxatricyclo[15.3.1.1⁷,¹¹]docosane-3,13-dione)

PDB for NP0184656 ((1r,5s,7s,9s,10s,11s,15s,17s,19s)-10-methyl-5,15-bis[(1s,2s)-2-methylcyclopropyl]-9,19-bis({[(2s,3r,4s,5r)-3,4,5-trimethoxyoxan-2-yl]oxy})-4,14,21,22-tetraoxatricyclo[15.3.1.1⁷,¹¹]docosane-3,13-dione)

3D PDB for NP0184656 ((1r,5s,7s,9s,10s,11s,15s,17s,19s)-10-methyl-5,15-bis[(1s,2s)-2-methylcyclopropyl]-9,19-bis({[(2s,3r,4s,5r)-3,4,5-trimethoxyoxan-2-yl]oxy})-4,14,21,22-tetraoxatricyclo[15.3.1.1⁷,¹¹]docosane-3,13-dione)

SMILES for NP0184656 ((1r,5s,7s,9s,10s,11s,15s,17s,19s)-10-methyl-5,15-bis[(1s,2s)-2-methylcyclopropyl]-9,19-bis({[(2s,3r,4s,5r)-3,4,5-trimethoxyoxan-2-yl]oxy})-4,14,21,22-tetraoxatricyclo[15.3.1.1⁷,¹¹]docosane-3,13-dione)

INCHI for NP0184656 ((1r,5s,7s,9s,10s,11s,15s,17s,19s)-10-methyl-5,15-bis[(1s,2s)-2-methylcyclopropyl]-9,19-bis({[(2s,3r,4s,5r)-3,4,5-trimethoxyoxan-2-yl]oxy})-4,14,21,22-tetraoxatricyclo[15.3.1.1⁷,¹¹]docosane-3,13-dione)

Structure for NP0184656 ((1r,5s,7s,9s,10s,11s,15s,17s,19s)-10-methyl-5,15-bis[(1s,2s)-2-methylcyclopropyl]-9,19-bis({[(2s,3r,4s,5r)-3,4,5-trimethoxyoxan-2-yl]oxy})-4,14,21,22-tetraoxatricyclo[15.3.1.1⁷,¹¹]docosane-3,13-dione)

3D Structure for NP0184656 ((1r,5s,7s,9s,10s,11s,15s,17s,19s)-10-methyl-5,15-bis[(1s,2s)-2-methylcyclopropyl]-9,19-bis({[(2s,3r,4s,5r)-3,4,5-trimethoxyoxan-2-yl]oxy})-4,14,21,22-tetraoxatricyclo[15.3.1.1⁷,¹¹]docosane-3,13-dione)