NP-MRD: Showing NP-Card for (3s,4r,6's,7r)-7-(acetyloxy)-5-[(3s,4r,6'r,7r)-4,7-bis(acetyloxy)-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-5-yl]-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-4-yl acetate (NP0328281)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-12 11:36:45 UTC

Updated at

2022-09-12 11:36:46 UTC

NP-MRD ID

NP0328281

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,4r,6's,7r)-7-(acetyloxy)-5-[(3s,4r,6'r,7r)-4,7-bis(acetyloxy)-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-5-yl]-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-4-yl acetate

Description

Cochliodone C belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. (3s,4r,6's,7r)-7-(acetyloxy)-5-[(3s,4r,6'r,7r)-4,7-bis(acetyloxy)-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-5-yl]-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-4-yl acetate is found in Chaetomium cochliodes. Based on a literature review very few articles have been published on Cochliodone C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122213362D          

 54 59  0  0  1  0            999 V2000
    0.4031   -1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432   -2.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993   -3.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -3.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729   -3.7287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1737   -3.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458   -3.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170   -2.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890   -1.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322   -0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331   -0.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4619   -1.5489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0339   -0.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348   -1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636   -1.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4983   -2.8897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7203   -3.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907   -2.3416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898   -2.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1119   -2.5861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9195   -3.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1483   -3.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5140   -3.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0593   -0.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305   -0.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873   -1.5489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7464   -1.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012   -0.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809   -0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053   -0.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1534   -1.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161   -2.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1441   -2.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466   -3.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186   -2.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754   -4.3232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5163   -3.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2615   -4.9897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0819   -4.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4161   -4.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5680   -5.5686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034   -4.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322   -5.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025   -4.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305   -5.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0297   -5.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8008   -4.3232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2288   -4.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720   -4.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8008   -3.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288   -3.3324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0046   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5720   -3.5305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  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  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 10 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 27 33  1  0  0  0  0
  8 33  1  0  0  0  0
 33 34  2  0  0  0  0
  7 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 37 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
  6 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 48 47  1  6  0  0  0
  5 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
 48 54  1  0  0  0  0
M  END

     RDKit          3D

 96101  0  0  0  0  0  0  0  0999 V2000
    5.1202    3.1196    1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0705    2.4807    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7220    3.0737   -0.7806 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4858    1.2950    0.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924    0.6389   -0.1623 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7230   -0.3764    0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4223   -0.1818    0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910    0.9777    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457    0.8732    0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5511    2.0902    1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8605    2.0614    0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4561    0.9222    0.3068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6355   -0.0208   -0.3751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9998    0.5933   -1.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0861    0.8259   -2.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9345   -0.3783   -2.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4058   -0.9615   -1.4928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0119   -2.3448   -1.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3283   -1.1412   -0.6667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132   -0.3807    0.7367 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3938   -0.5170    1.8422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7955   -1.7449    2.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7163   -1.9175    3.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3469   -2.7661    1.7482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845    3.3924    1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702    4.4354    1.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102    3.3444    1.9301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7050    2.7965    3.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0536    4.6228    1.8344 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2321    4.9110    2.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251    6.2772    2.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584    3.9505    2.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159    2.3378    1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887    2.7712    0.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1057   -1.3685    1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562   -1.1183    2.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868   -2.7467    1.3339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2999   -3.6494    2.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1477   -3.1522    0.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420   -4.3522   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5104   -4.8189   -1.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346   -5.0843    0.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972   -2.6444    1.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3226   -3.3528    2.5468 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4676   -1.5799    0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365   -1.7827    0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901   -0.8059   -0.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483   -0.2086   -1.1046 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7079   -1.1929   -1.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402   -0.7126   -3.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761   -0.5151   -3.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7089    0.3105   -3.0344 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1091   -0.3063   -2.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629    0.6802   -1.7940 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0020    4.1986    1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0552    2.6262    2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1373    2.8931    0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199    1.2147   -0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4560    2.9572    0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585   -0.0914   -2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381    1.5847   -1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6497    1.1635   -3.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7528    1.6241   -2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3486   -1.1853   -3.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8098   -0.0546   -3.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1297   -0.2925   -0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1151   -2.3384   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6325   -3.0891   -0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6745   -2.7087   -2.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0818   -1.2768    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7790   -1.9471    3.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5898   -1.1399    4.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5120   -2.9153    3.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    2.2416    3.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432    2.0493    3.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645    3.5592    4.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830    6.3140    1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884    6.5271    3.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242    7.0225    2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -4.3692    1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235   -3.1302    3.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494   -4.2846    2.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006   -5.6836   -1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627   -5.1792   -2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333   -4.0344   -2.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2650   -2.6673    0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737   -1.3129   -1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055   -2.2281   -1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9238    0.2542   -3.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457   -1.4500   -3.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700   -0.0563   -4.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2704   -1.4867   -4.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8663    1.2775   -3.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7006    0.3137   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646   -1.3674   -2.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5275   -0.1910   -4.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
 53 52  1  0
 52 51  1  0
 51 50  1  0
 50 49  1  0
 49 48  1  0
 48 47  1  1
 47 46  1  0
 46 45  2  0
 45 43  1  0
 43 44  2  0
 43 37  1  0
 37 38  1  0
 37 39  1  6
 39 40  1  0
 40 41  1  0
 40 42  2  0
 37 35  1  0
 35 36  2  0
 35  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  7  8  1  0
  8  9  2  0
  9 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 20 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 13 12  1  1
 12 11  1  0
 11 10  2  0
 10 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  1
 29 30  1  0
 30 31  1  0
 30 32  2  0
 27 33  1  0
 33 34  2  0
 48 54  1  0
 54 52  1  0
  5 48  1  0
 33  8  1  0
  6 45  1  0
 10  9  1  0
 19 13  1  0
 53 94  1  0
 53 95  1  0
 53 96  1  0
 52 93  1  6
 51 91  1  0
 51 92  1  0
 50 89  1  0
 50 90  1  0
 49 87  1  0
 49 88  1  0
 46 86  1  0
 38 80  1  0
 38 81  1  0
 38 82  1  0
 41 83  1  0
 41 84  1  0
 41 85  1  0
  5 58  1  6
  1 55  1  0
  1 56  1  0
  1 57  1  0
 20 70  1  6
 23 71  1  0
 23 72  1  0
 23 73  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  1
 18 67  1  0
 18 68  1  0
 18 69  1  0
 11 59  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
M  END


  Mrv1652309122213362D          

 54 59  0  0  1  0            999 V2000
    0.4031   -1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432   -2.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993   -3.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -3.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729   -3.7287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1737   -3.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458   -3.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170   -2.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890   -1.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322   -0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331   -0.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4619   -1.5489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0339   -0.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348   -1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636   -1.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4983   -2.8897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7203   -3.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907   -2.3416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898   -2.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1119   -2.5861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9195   -3.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1483   -3.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5140   -3.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0593   -0.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305   -0.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873   -1.5489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7464   -1.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012   -0.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809   -0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053   -0.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1534   -1.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161   -2.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1441   -2.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466   -3.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186   -2.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754   -4.3232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5163   -3.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2615   -4.9897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0819   -4.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4161   -4.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5680   -5.5686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034   -4.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322   -5.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025   -4.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305   -5.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0297   -5.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8008   -4.3232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2288   -4.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720   -4.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8008   -3.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288   -3.3324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0046   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5720   -3.5305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  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  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 10 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 27 33  1  0  0  0  0
  8 33  1  0  0  0  0
 33 34  2  0  0  0  0
  7 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 37 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
  6 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 48 47  1  6  0  0  0
  5 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
 48 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0328281

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1CCC[C@@]2(OC=C3C(=O)[C@](C)(OC(C)=O)C(=O)C(=C3[C@H]2OC(C)=O)C2=C3[C@@H](OC(C)=O)[C@]4(CCC[C@@H](C)O4)OC=C3C(=O)[C@](C)(OC(C)=O)C2=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C38H42O16/c1-17-11-9-13-37(51-17)33(49-19(3)39)25-23(15-47-37)29(43)35(7,53-21(5)41)31(45)27(25)28-26-24(30(44)36(8,32(28)46)54-22(6)42)16-48-38(34(26)50-20(4)40)14-10-12-18(2)52-38/h15-18,33-34H,9-14H2,1-8H3/t17-,18+,33-,34-,35+,36+,37-,38-/m1/s1

> <INCHI_KEY>
SEPFUJHYWBHGFP-IJDTUPAPSA-N

> <FORMULA>
C38H42O16

> <MOLECULAR_WEIGHT>
754.738

> <EXACT_MASS>
754.247285272

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
73.53389316145136

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R,6'R,7R)-7-(acetyloxy)-5-[(3S,4R,6'S,7R)-4,7-bis(acetyloxy)-6',7-dimethyl-6,8-dioxo-4,6,7,8-tetrahydrospiro[2-benzopyran-3,2'-oxane]-5-yl]-6',7-dimethyl-6,8-dioxo-4,6,7,8-tetrahydrospiro[2-benzopyran-3,2'-oxane]-4-yl acetate

> <JCHEM_LOGP>
3.027431087333331

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.538591689359905

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.904967095541206

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9732875369357568

> <JCHEM_POLAR_SURFACE_AREA>
210.3999999999999

> <JCHEM_REFRACTIVITY>
181.336

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R,6'R,7R)-7-(acetyloxy)-5-[(3S,4R,6'S,7R)-4,7-bis(acetyloxy)-6',7-dimethyl-6,8-dioxo-4H-spiro[2-benzopyran-3,2'-oxane]-5-yl]-6',7-dimethyl-6,8-dioxo-4H-spiro[2-benzopyran-3,2'-oxane]-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       0.753  -3.575   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.641  -5.111   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.745  -5.782   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.148  -6.134   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.563  -6.960   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.058  -7.330   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.125  -6.220   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.698  -4.741   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.766  -3.631   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.339  -2.152   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.407  -1.042   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.902  -1.412   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.329  -2.891   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.397  -1.782   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.892  -2.152   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.319  -3.631   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.263  -5.394   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.678  -6.220   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.756  -4.371   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.261  -4.001   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.676  -4.827   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.183  -5.851   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.610  -7.330   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.293  -6.918   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.844  -1.782   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.417  -0.302   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.776  -2.891   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.393  -3.569   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.869  -1.647   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.338  -1.811   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.570  -0.567   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.286  -3.219   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.203  -4.371   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.136  -5.481   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.620  -6.590   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.688  -5.481   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.047  -8.070   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.430  -7.392   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.955  -9.314   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.486  -9.150   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.110  -7.742   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.394 -10.395   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.980  -9.180   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.407 -10.659   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.485  -8.810   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.417  -9.919   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.922  -9.549   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.495  -8.070   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.427  -9.180   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.068  -8.810   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.495  -7.330   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.427  -6.220   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.875  -5.696   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       1.068  -6.590   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   48                                                  
CONECT    6    5    7   45                                                  
CONECT    7    6    8   35                                                  
CONECT    8    7    9   33                                                  
CONECT    9    8   10   20                                                  
CONECT   10    9   11   25                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19   20                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   13                                                       
CONECT   20   13    9   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   10   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   33                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   27    8   34                                                  
CONECT   34   33                                                            
CONECT   35    7   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39   43                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   37   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43    6   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47    5   49   54                                             
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   48                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₂O₁₆

Average Mass

754.7380 Da

Monoisotopic Mass

754.24729 Da

IUPAC Name

(3S,4R,6'R,7R)-7-(acetyloxy)-5-[(3S,4R,6'S,7R)-4,7-bis(acetyloxy)-6',7-dimethyl-6,8-dioxo-4,6,7,8-tetrahydrospiro[2-benzopyran-3,2'-oxane]-5-yl]-6',7-dimethyl-6,8-dioxo-4,6,7,8-tetrahydrospiro[2-benzopyran-3,2'-oxane]-4-yl acetate

Traditional Name

(3S,4R,6'R,7R)-7-(acetyloxy)-5-[(3S,4R,6'S,7R)-4,7-bis(acetyloxy)-6',7-dimethyl-6,8-dioxo-4H-spiro[2-benzopyran-3,2'-oxane]-5-yl]-6',7-dimethyl-6,8-dioxo-4H-spiro[2-benzopyran-3,2'-oxane]-4-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@H]1CCC[C@@]2(OC=C3C(=O)[C@](C)(OC(C)=O)C(=O)C(=C3[C@H]2OC(C)=O)C2=C3[C@@H](OC(C)=O)[C@]4(CCC[C@@H](C)O4)OC=C3C(=O)[C@](C)(OC(C)=O)C2=O)O1

InChI Identifier

InChI=1S/C38H42O16/c1-17-11-9-13-37(51-17)33(49-19(3)39)25-23(15-47-37)29(43)35(7,53-21(5)41)31(45)27(25)28-26-24(30(44)36(8,32(28)46)54-22(6)42)16-48-38(34(26)50-20(4)40)14-10-12-18(2)52-38/h15-18,33-34H,9-14H2,1-8H3/t17-,18+,33-,34-,35+,36+,37-,38-/m1/s1

InChI Key

SEPFUJHYWBHGFP-IJDTUPAPSA-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
Chaetomium cochliodes	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Benzopyran
Ketal
Cyclohexenone
Alpha-acyloxy ketone
Oxane
Vinylogous ester
Cyclic ketone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	3.03	ChemAxon
pKa (Strongest Acidic)	18.9	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	210.4 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	181.34 m³·mol⁻¹	ChemAxon
Polarizability	73.53 Å³	ChemAxon
Number of Rings	6	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

C00052899

Chemspider ID

78437076

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25108110

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,4r,6's,7r)-7-(acetyloxy)-5-[(3s,4r,6'r,7r)-4,7-bis(acetyloxy)-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-5-yl]-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-4-yl acetate (NP0328281)

MOL for NP0328281 ((3s,4r,6's,7r)-7-(acetyloxy)-5-[(3s,4r,6'r,7r)-4,7-bis(acetyloxy)-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-5-yl]-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-4-yl acetate)

3D MOL for NP0328281 ((3s,4r,6's,7r)-7-(acetyloxy)-5-[(3s,4r,6'r,7r)-4,7-bis(acetyloxy)-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-5-yl]-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-4-yl acetate)

3D SDF for NP0328281 ((3s,4r,6's,7r)-7-(acetyloxy)-5-[(3s,4r,6'r,7r)-4,7-bis(acetyloxy)-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-5-yl]-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-4-yl acetate)

3D-SDF for NP0328281 ((3s,4r,6's,7r)-7-(acetyloxy)-5-[(3s,4r,6'r,7r)-4,7-bis(acetyloxy)-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-5-yl]-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-4-yl acetate)

PDB for NP0328281 ((3s,4r,6's,7r)-7-(acetyloxy)-5-[(3s,4r,6'r,7r)-4,7-bis(acetyloxy)-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-5-yl]-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-4-yl acetate)

3D PDB for NP0328281 ((3s,4r,6's,7r)-7-(acetyloxy)-5-[(3s,4r,6'r,7r)-4,7-bis(acetyloxy)-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-5-yl]-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-4-yl acetate)

SMILES for NP0328281 ((3s,4r,6's,7r)-7-(acetyloxy)-5-[(3s,4r,6'r,7r)-4,7-bis(acetyloxy)-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-5-yl]-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-4-yl acetate)

INCHI for NP0328281 ((3s,4r,6's,7r)-7-(acetyloxy)-5-[(3s,4r,6'r,7r)-4,7-bis(acetyloxy)-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-5-yl]-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-4-yl acetate)

Structure for NP0328281 ((3s,4r,6's,7r)-7-(acetyloxy)-5-[(3s,4r,6'r,7r)-4,7-bis(acetyloxy)-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-5-yl]-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-4-yl acetate)

3D Structure for NP0328281 ((3s,4r,6's,7r)-7-(acetyloxy)-5-[(3s,4r,6'r,7r)-4,7-bis(acetyloxy)-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-5-yl]-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-4-yl acetate)