NP-MRD: Showing NP-Card for Chloropupukeanolide A (NP0008962)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 06:26:29 UTC

Updated at

2021-07-15 17:01:55 UTC

NP-MRD ID

NP0008962

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chloropupukeanolide A

Provided By

NPAtlas

Description

Chloropupukeanolide A is found in Pestalotiopsis fici.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120303D          

 80 87  0  0  0  0            999 V2000
   -5.2352    0.9445   -1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1218    0.1048   -1.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9269   -0.6329    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7737   -0.5780    0.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432   -1.4766    0.1552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7339   -2.4578   -0.9912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8133   -3.5831   -0.6684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1005   -4.0640   -1.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570   -5.4055   -2.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8539   -3.1457    0.3682 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5079   -4.2413    0.5881 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320   -1.7410    0.1844 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5797   -1.6054   -0.8534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384   -0.5687   -0.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446   -0.6690    0.2197 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7153   -1.0690    1.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919   -0.9209    2.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7577   -0.3550    2.5414 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1851    0.0585    3.8022 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8580    0.7373    1.5344 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7221    1.5265    1.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351    0.6658    0.3573 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4886    1.2400   -0.9757 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1488    2.5432   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4063    2.7603   -1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0060    4.0844   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    1.7120   -1.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689   -1.6300    1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614   -2.1073    2.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176   -2.9550    1.7423 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6817   -4.2561    2.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773   -2.2016    1.5097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4286   -0.6944    0.1702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4500    0.0207    1.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917    1.2939    1.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    1.7216    2.6943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0664    2.1422    0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055    3.4325    0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8116    4.0172    1.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6326    4.1546   -0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3268    3.5773   -1.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912    4.4148   -3.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880    2.2730   -1.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7445    1.5192   -0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997    0.1972   -0.8922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1032    1.9559   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3120    1.0463   -2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1505    0.4463   -0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7755   -2.8112   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279   -1.9312   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202   -4.4258   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4413   -5.4965   -2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0200   -6.0562   -1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113   -5.6694   -2.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376   -1.3925   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179   -1.2154    3.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4228   -1.1960    2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2351   -0.7812    4.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    1.2037    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2136    0.5783   -1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171    1.3310   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381    3.3112   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3561    4.0437    0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8565    4.3064   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2004    4.8403   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8084    1.4580   -2.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2137    0.7534   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2808    2.0160   -1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408   -1.8815    3.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -4.0506    3.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9707   -5.0357    2.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384   -4.5956    2.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315   -1.4273    2.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322   -2.9143    1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8142    3.7638    2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813    5.1731   -0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5566    4.7573   -3.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656    3.9295   -4.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8885    5.3438   -3.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528    1.8397   -2.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  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
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  3  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 12 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  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
 32  5  1  0  0  0  0
 45 33  1  0  0  0  0
 33  5  1  0  0  0  0
 44 37  1  0  0  0  0
 30 10  1  0  0  0  0
 28 12  1  0  0  0  0
 22 15  1  0  0  0  0
 22 20  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
  7 51  1  1  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
  9 54  1  0  0  0  0
 15 55  1  6  0  0  0
 17 56  1  0  0  0  0
 18 57  1  6  0  0  0
 19 58  1  0  0  0  0
 20 59  1  6  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 29 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 39 75  1  0  0  0  0
 40 76  1  0  0  0  0
 42 77  1  0  0  0  0
 42 78  1  0  0  0  0
 42 79  1  0  0  0  0
 43 80  1  0  0  0  0
M  END

     RDKit          3D

 80 87  0  0  0  0  0  0  0  0999 V2000
   -5.2352    0.9445   -1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1218    0.1048   -1.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9269   -0.6329    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7737   -0.5780    0.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432   -1.4766    0.1552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7339   -2.4578   -0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133   -3.5831   -0.6684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1005   -4.0640   -1.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570   -5.4055   -2.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8539   -3.1457    0.3682 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5079   -4.2413    0.5881 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320   -1.7410    0.1844 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5797   -1.6054   -0.8534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384   -0.5687   -0.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446   -0.6690    0.2197 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7153   -1.0690    1.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919   -0.9209    2.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7577   -0.3550    2.5414 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1851    0.0585    3.8022 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8580    0.7373    1.5344 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7221    1.5265    1.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351    0.6658    0.3573 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4886    1.2400   -0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1488    2.5432   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4063    2.7603   -1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0060    4.0844   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    1.7120   -1.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689   -1.6300    1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614   -2.1073    2.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176   -2.9550    1.7423 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6817   -4.2561    2.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773   -2.2016    1.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.6944    0.1702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4500    0.0207    1.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917    1.2939    1.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    1.7216    2.6943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0664    2.1422    0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055    3.4325    0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8116    4.0172    1.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6326    4.1546   -0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3268    3.5773   -1.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912    4.4148   -3.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880    2.2730   -1.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7445    1.5192   -0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997    0.1972   -0.8922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1032    1.9559   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3120    1.0463   -2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1505    0.4463   -0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7755   -2.8112   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279   -1.9312   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202   -4.4258   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4413   -5.4965   -2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0200   -6.0562   -1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113   -5.6694   -2.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376   -1.3925   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179   -1.2154    3.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4228   -1.1960    2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2351   -0.7812    4.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    1.2037    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2136    0.5783   -1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171    1.3310   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381    3.3112   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3561    4.0437    0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8565    4.3064   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2004    4.8403   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8084    1.4580   -2.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2137    0.7534   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2808    2.0160   -1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408   -1.8815    3.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -4.0506    3.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9707   -5.0357    2.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384   -4.5956    2.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315   -1.4273    2.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322   -2.9143    1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8142    3.7638    2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813    5.1731   -0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5566    4.7573   -3.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656    3.9295   -4.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8885    5.3438   -3.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528    1.8397   -2.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 16 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  1
 30 32  1  0
 12 33  1  0
 33 34  1  1
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 32  5  1  0
 45 33  1  0
 33  5  1  0
 44 37  1  0
 30 10  1  0
 28 12  1  0
 22 15  1  0
 22 20  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  1
  9 52  1  0
  9 53  1  0
  9 54  1  0
 15 55  1  6
 17 56  1  0
 18 57  1  6
 19 58  1  0
 20 59  1  6
 23 60  1  0
 23 61  1  0
 24 62  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 27 68  1  0
 29 69  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 39 75  1  0
 40 76  1  0
 42 77  1  0
 42 78  1  0
 42 79  1  0
 43 80  1  0
M  END


  Mrv1652307012120303D          

 80 87  0  0  0  0            999 V2000
   -5.2352    0.9445   -1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1218    0.1048   -1.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9269   -0.6329    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7737   -0.5780    0.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432   -1.4766    0.1552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7339   -2.4578   -0.9912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8133   -3.5831   -0.6684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1005   -4.0640   -1.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570   -5.4055   -2.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8539   -3.1457    0.3682 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5079   -4.2413    0.5881 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320   -1.7410    0.1844 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5797   -1.6054   -0.8534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384   -0.5687   -0.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446   -0.6690    0.2197 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7153   -1.0690    1.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919   -0.9209    2.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7577   -0.3550    2.5414 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1851    0.0585    3.8022 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8580    0.7373    1.5344 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7221    1.5265    1.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351    0.6658    0.3573 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4886    1.2400   -0.9757 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1488    2.5432   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4063    2.7603   -1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0060    4.0844   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    1.7120   -1.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689   -1.6300    1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614   -2.1073    2.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176   -2.9550    1.7423 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6817   -4.2561    2.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773   -2.2016    1.5097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4286   -0.6944    0.1702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4500    0.0207    1.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917    1.2939    1.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    1.7216    2.6943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0664    2.1422    0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055    3.4325    0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8116    4.0172    1.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6326    4.1546   -0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3268    3.5773   -1.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912    4.4148   -3.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880    2.2730   -1.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7445    1.5192   -0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997    0.1972   -0.8922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1032    1.9559   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3120    1.0463   -2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1505    0.4463   -0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7755   -2.8112   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279   -1.9312   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202   -4.4258   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4413   -5.4965   -2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0200   -6.0562   -1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113   -5.6694   -2.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376   -1.3925   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179   -1.2154    3.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4228   -1.1960    2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2351   -0.7812    4.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    1.2037    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2136    0.5783   -1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171    1.3310   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381    3.3112   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3561    4.0437    0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8565    4.3064   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2004    4.8403   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8084    1.4580   -2.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2137    0.7534   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2808    2.0160   -1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408   -1.8815    3.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -4.0506    3.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9707   -5.0357    2.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384   -4.5956    2.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315   -1.4273    2.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322   -2.9143    1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8142    3.7638    2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813    5.1731   -0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5566    4.7573   -3.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656    3.9295   -4.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8885    5.3438   -3.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528    1.8397   -2.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  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
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  3  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 12 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  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
 32  5  1  0  0  0  0
 45 33  1  0  0  0  0
 33  5  1  0  0  0  0
 44 37  1  0  0  0  0
 30 10  1  0  0  0  0
 28 12  1  0  0  0  0
 22 15  1  0  0  0  0
 22 20  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
  7 51  1  1  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
  9 54  1  0  0  0  0
 15 55  1  6  0  0  0
 17 56  1  0  0  0  0
 18 57  1  6  0  0  0
 19 58  1  0  0  0  0
 20 59  1  6  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 29 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 39 75  1  0  0  0  0
 40 76  1  0  0  0  0
 42 77  1  0  0  0  0
 42 78  1  0  0  0  0
 42 79  1  0  0  0  0
 43 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008962

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)O[C@@]3(OC2=C([H])C(=C1[H])C([H])([H])[H])[C@@]12OO[C@]4([H])C(=C([H])[C@]([H])(O[H])[C@]5([H])O[C@]45C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C1=C([H])[C@@]1(C([H])([H])[H])C([H])([H])[C@]3(C(=O)OC([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])[C@@]21Cl

> <INCHI_IDENTIFIER>
InChI=1S/C33H35ClO11/c1-15(2)7-8-30-24-17(11-20(36)25(30)42-30)18-12-28(4)14-29(27(38)40-6)13-22(39-5)31(28,34)32(18,45-44-24)33(29)41-21-10-16(3)9-19(35)23(21)26(37)43-33/h7,9-12,20,22,24-25,35-36H,8,13-14H2,1-6H3/t20-,22+,24+,25-,28-,29-,30+,31-,32+,33+/m0/s1

> <INCHI_KEY>
HKLJTOFDHIFETB-XDCXJCLHSA-N

> <FORMULA>
C33H35ClO11

> <MOLECULAR_WEIGHT>
643.08

> <EXACT_MASS>
642.1867896

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
60.31648317263807

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1'S,2R,4'R,5'S,7'S,8'S,13'S,15'S,17'R,18'R)-18'-chloro-5,8'-dihydroxy-17'-methoxy-7,13'-dimethyl-5'-(3-methylbut-2-en-1-yl)-4-oxo-4H-2',3',6'-trioxaspiro[1,3-benzodioxine-2,19'-hexacyclo[13.3.1.0^{1,11}.0^{4,10}.0^{5,7}.0^{13,18}]nonadecane]-9',11'-diene-15'-carboxylate

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
5.008195447000001

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.683792819561916

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.803263019853231

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3745340367977397

> <JCHEM_POLAR_SURFACE_AREA>
142.51000000000002

> <JCHEM_REFRACTIVITY>
157.9341

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1'S,2R,4'R,5'S,7'S,8'S,13'S,15'S,17'R,18'R)-18'-chloro-5,8'-dihydroxy-17'-methoxy-7,13'-dimethyl-5'-(3-methylbut-2-en-1-yl)-4-oxo-2',3',6'-trioxaspiro[1,3-benzodioxine-2,19'-hexacyclo[13.3.1.0^{1,11}.0^{4,10}.0^{5,7}.0^{13,18}]nonadecane]-9',11'-diene-15'-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 87  0  0  0  0  0  0  0  0999 V2000
   -5.2352    0.9445   -1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1218    0.1048   -1.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9269   -0.6329    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7737   -0.5780    0.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432   -1.4766    0.1552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7339   -2.4578   -0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133   -3.5831   -0.6684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1005   -4.0640   -1.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570   -5.4055   -2.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8539   -3.1457    0.3682 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5079   -4.2413    0.5881 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320   -1.7410    0.1844 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5797   -1.6054   -0.8534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384   -0.5687   -0.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446   -0.6690    0.2197 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7153   -1.0690    1.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919   -0.9209    2.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7577   -0.3550    2.5414 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1851    0.0585    3.8022 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8580    0.7373    1.5344 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7221    1.5265    1.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351    0.6658    0.3573 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4886    1.2400   -0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1488    2.5432   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4063    2.7603   -1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0060    4.0844   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    1.7120   -1.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689   -1.6300    1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614   -2.1073    2.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176   -2.9550    1.7423 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6817   -4.2561    2.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773   -2.2016    1.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.6944    0.1702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4500    0.0207    1.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917    1.2939    1.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    1.7216    2.6943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0664    2.1422    0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055    3.4325    0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8116    4.0172    1.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6326    4.1546   -0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3268    3.5773   -1.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912    4.4148   -3.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880    2.2730   -1.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7445    1.5192   -0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997    0.1972   -0.8922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1032    1.9559   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3120    1.0463   -2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1505    0.4463   -0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7755   -2.8112   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279   -1.9312   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202   -4.4258   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4413   -5.4965   -2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0200   -6.0562   -1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113   -5.6694   -2.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376   -1.3925   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179   -1.2154    3.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4228   -1.1960    2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2351   -0.7812    4.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    1.2037    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2136    0.5783   -1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171    1.3310   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381    3.3112   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3561    4.0437    0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8565    4.3064   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2004    4.8403   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8084    1.4580   -2.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2137    0.7534   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2808    2.0160   -1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408   -1.8815    3.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -4.0506    3.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9707   -5.0357    2.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384   -4.5956    2.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315   -1.4273    2.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322   -2.9143    1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8142    3.7638    2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813    5.1731   -0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5566    4.7573   -3.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656    3.9295   -4.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8885    5.3438   -3.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528    1.8397   -2.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 16 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  1
 30 32  1  0
 12 33  1  0
 33 34  1  1
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 32  5  1  0
 45 33  1  0
 33  5  1  0
 44 37  1  0
 30 10  1  0
 28 12  1  0
 22 15  1  0
 22 20  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  1
  9 52  1  0
  9 53  1  0
  9 54  1  0
 15 55  1  6
 17 56  1  0
 18 57  1  6
 19 58  1  0
 20 59  1  6
 23 60  1  0
 23 61  1  0
 24 62  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 27 68  1  0
 29 69  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 39 75  1  0
 40 76  1  0
 42 77  1  0
 42 78  1  0
 42 79  1  0
 43 80  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -5.235   0.945  -1.372  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.122   0.105  -1.141  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.927  -0.633   0.002  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.774  -0.578   0.916  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.743  -1.477   0.155  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.734  -2.458  -0.991  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.813  -3.583  -0.668  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.101  -4.064  -1.755  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.357  -5.406  -2.014  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.854  -3.146   0.368  0.00  0.00           C+0
HETATM   11 Cl   UNK     0       0.508  -4.241   0.588  0.00  0.00          Cl+0
HETATM   12  C   UNK     0      -0.332  -1.741   0.184  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.580  -1.605  -0.853  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.338  -0.569  -0.733  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.345  -0.669   0.220  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.715  -1.069   1.501  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.392  -0.921   2.637  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.758  -0.355   2.541  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.185   0.059   3.802  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.858   0.737   1.534  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.722   1.527   1.377  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.035   0.666   0.357  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.489   1.240  -0.976  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.149   2.543  -0.717  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.406   2.760  -1.050  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.006   4.084  -0.763  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.207   1.712  -1.694  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.369  -1.630   1.508  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.461  -2.107   2.410  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.518  -2.955   1.742  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.682  -4.256   2.455  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.777  -2.202   1.510  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.429  -0.694   0.170  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.450   0.021   1.380  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.892   1.294   1.534  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.144   1.722   2.694  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.066   2.142   0.365  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.506   3.433   0.461  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.812   4.017   1.642  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.633   4.155  -0.744  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.327   3.577  -1.947  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.491   4.415  -3.164  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.888   2.273  -1.993  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.744   1.519  -0.850  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.300   0.197  -0.892  0.00  0.00           O+0
HETATM   46  H   UNK     0      -5.103   1.956  -0.976  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.312   1.046  -2.489  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.151   0.446  -0.967  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.776  -2.811  -1.176  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.328  -1.931  -1.887  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.420  -4.426  -0.281  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.441  -5.497  -2.223  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.020  -6.056  -1.183  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.811  -5.669  -2.943  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.138  -1.393  -0.090  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.918  -1.215   3.545  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.423  -1.196   2.187  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.235  -0.781   4.357  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.857   1.204   1.456  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.214   0.578  -1.493  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.617   1.331  -1.658  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.538   3.311  -0.237  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.356   4.044   0.305  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.856   4.306  -1.440  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.200   4.840  -0.821  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.808   1.458  -2.718  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.214   0.753  -1.132  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.281   2.016  -1.770  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.341  -1.882   3.463  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.572  -4.051   3.554  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.971  -5.036   2.125  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.738  -4.596   2.320  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.932  -1.427   2.279  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.632  -2.914   1.518  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.814   3.764   2.566  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.981   5.173  -0.644  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.557   4.757  -3.206  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.166   3.930  -4.082  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.889   5.344  -3.045  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.653   1.840  -2.955  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   32   33                                             
CONECT    6    5    7   49   50                                             
CONECT    7    6    8   10   51                                             
CONECT    8    7    9                                                       
CONECT    9    8   52   53   54                                             
CONECT   10    7   11   12   30                                             
CONECT   11   10                                                            
CONECT   12   10   13   33   28                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   22   55                                             
CONECT   16   15   17   28                                                  
CONECT   17   16   18   56                                                  
CONECT   18   17   19   20   57                                             
CONECT   19   18   58                                                       
CONECT   20   18   21   22   59                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   15   20                                             
CONECT   23   22   24   60   61                                             
CONECT   24   23   25   62                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   63   64   65                                             
CONECT   27   25   66   67   68                                             
CONECT   28   16   29   12                                                  
CONECT   29   28   30   69                                                  
CONECT   30   29   31   32   10                                             
CONECT   31   30   70   71   72                                             
CONECT   32   30    5   73   74                                             
CONECT   33   12   34   45    5                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   44                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   75                                                       
CONECT   40   38   41   76                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41   77   78   79                                             
CONECT   43   41   44   80                                                  
CONECT   44   43   45   37                                                  
CONECT   45   44   33                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    6                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54    9                                                            
CONECT   55   15                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   29                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   39                                                            
CONECT   76   40                                                            
CONECT   77   42                                                            
CONECT   78   42                                                            
CONECT   79   42                                                            
CONECT   80   43                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  174    0
END

RDKit          3D

80 87  0  0  0  0  0  0  0  0999 V2000
   -5.2352    0.9445   -1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1218    0.1048   -1.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9269   -0.6329    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7737   -0.5780    0.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432   -1.4766    0.1552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7339   -2.4578   -0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133   -3.5831   -0.6684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1005   -4.0640   -1.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570   -5.4055   -2.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8539   -3.1457    0.3682 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5079   -4.2413    0.5881 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320   -1.7410    0.1844 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5797   -1.6054   -0.8534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384   -0.5687   -0.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446   -0.6690    0.2197 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7153   -1.0690    1.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919   -0.9209    2.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7577   -0.3550    2.5414 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1851    0.0585    3.8022 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8580    0.7373    1.5344 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7221    1.5265    1.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351    0.6658    0.3573 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4886    1.2400   -0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1488    2.5432   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4063    2.7603   -1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0060    4.0844   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    1.7120   -1.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689   -1.6300    1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614   -2.1073    2.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176   -2.9550    1.7423 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6817   -4.2561    2.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773   -2.2016    1.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.6944    0.1702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4500    0.0207    1.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917    1.2939    1.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    1.7216    2.6943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0664    2.1422    0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055    3.4325    0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8116    4.0172    1.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6326    4.1546   -0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3268    3.5773   -1.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912    4.4148   -3.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880    2.2730   -1.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7445    1.5192   -0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997    0.1972   -0.8922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1032    1.9559   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3120    1.0463   -2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1505    0.4463   -0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7755   -2.8112   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279   -1.9312   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202   -4.4258   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4413   -5.4965   -2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0200   -6.0562   -1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113   -5.6694   -2.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376   -1.3925   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179   -1.2154    3.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4228   -1.1960    2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2351   -0.7812    4.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    1.2037    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2136    0.5783   -1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171    1.3310   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381    3.3112   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3561    4.0437    0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8565    4.3064   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2004    4.8403   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8084    1.4580   -2.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2137    0.7534   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2808    2.0160   -1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408   -1.8815    3.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -4.0506    3.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9707   -5.0357    2.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384   -4.5956    2.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315   -1.4273    2.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322   -2.9143    1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8142    3.7638    2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813    5.1731   -0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5566    4.7573   -3.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656    3.9295   -4.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8885    5.3438   -3.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528    1.8397   -2.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 16 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  1
 30 32  1  0
 12 33  1  0
 33 34  1  1
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 32  5  1  0
 45 33  1  0
 33  5  1  0
 44 37  1  0
 30 10  1  0
 28 12  1  0
 22 15  1  0
 22 20  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  1
  9 52  1  0
  9 53  1  0
  9 54  1  0
 15 55  1  6
 17 56  1  0
 18 57  1  6
 19 58  1  0
 20 59  1  6
 23 60  1  0
 23 61  1  0
 24 62  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 27 68  1  0
 29 69  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 39 75  1  0
 40 76  1  0
 42 77  1  0
 42 78  1  0
 42 79  1  0
 43 80  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₃H₃₅ClO₁₁

Average Mass

643.0800 Da

Monoisotopic Mass

642.18679 Da

IUPAC Name

methyl (1'S,2R,4'R,5'S,7'S,8'S,13'S,15'S,17'R,18'R)-18'-chloro-5,8'-dihydroxy-17'-methoxy-7,13'-dimethyl-5'-(3-methylbut-2-en-1-yl)-4-oxo-4H-2',3',6'-trioxaspiro[1,3-benzodioxine-2,19'-hexacyclo[13.3.1.0^{1,11}.0^{4,10}.0^{5,7}.0^{13,18}]nonadecane]-9',11'-diene-15'-carboxylate

Traditional Name

methyl (1'S,2R,4'R,5'S,7'S,8'S,13'S,15'S,17'R,18'R)-18'-chloro-5,8'-dihydroxy-17'-methoxy-7,13'-dimethyl-5'-(3-methylbut-2-en-1-yl)-4-oxo-2',3',6'-trioxaspiro[1,3-benzodioxine-2,19'-hexacyclo[13.3.1.0^{1,11}.0^{4,10}.0^{5,7}.0^{13,18}]nonadecane]-9',11'-diene-15'-carboxylate

CAS Registry Number

Not Available

SMILES

CO[C@@H]1C[C@]2(C[C@@]3(C)C=C4C5=C[C@H](O)[C@@H]6O[C@]6(CC=C(C)C)[C@@H]5OO[C@]4([C@]13Cl)[C@]21OC(=O)C2=C(O)C=C(C)C=C2O1)C(=O)OC

InChI Identifier

InChI=1S/C33H35ClO11/c1-15(2)7-8-30-24-17(11-20(36)25(30)42-30)18-12-28(4)14-29(27(38)40-6)13-22(39-5)31(28,34)32(18,45-44-24)33(29)41-21-10-16(3)9-19(35)23(21)26(37)43-33/h7,9-12,20,22,24-25,35-36H,8,13-14H2,1-6H3/t20-,22+,24+,25-,28+,29-,30+,31-,32+,33+/m0/s1

InChI Key

HKLJTOFDHIFETB-XDCXJCLHSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Pestalotiopsis fici	NPAtlas	20066325

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.6	ALOGPS
logP	5.01	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.8	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	142.51 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	157.93 m³·mol⁻¹	ChemAxon
Polarizability	60.32 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Showing NP-Card for Chloropupukeanolide A (NP0008962)

MOL for NP0008962 (Chloropupukeanolide A)

3D MOL for NP0008962 (Chloropupukeanolide A)

3D SDF for NP0008962 (Chloropupukeanolide A)

3D-SDF for NP0008962 (Chloropupukeanolide A)

PDB for NP0008962 (Chloropupukeanolide A)

3D PDB for NP0008962 (Chloropupukeanolide A)

SMILES for NP0008962 (Chloropupukeanolide A)

INCHI for NP0008962 (Chloropupukeanolide A)

Structure for NP0008962 (Chloropupukeanolide A)

3D Structure for NP0008962 (Chloropupukeanolide A)