NP-MRD: Showing NP-Card for {5,6-dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-6-yl}methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate (NP0232376)

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Record Information

Version

2.0

Created at

2022-09-06 13:35:48 UTC

Updated at

2022-09-06 13:35:48 UTC

NP-MRD ID

NP0232376

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{5,6-dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-6-yl}methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate

Description

{5,6-Dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]Octadecan-6-yl}methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]Hexadecane-5-carboxylate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. {5,6-Dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]Octadecan-6-yl}methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]Hexadecane-5-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171502442D          

 50 58  0  0  0  0            999 V2000
    3.6052   -5.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4244   -4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225   -5.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -5.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453   -4.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473   -3.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -3.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369   -4.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8356   -3.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6297   -3.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737   -4.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8456   -5.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367   -6.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4058   -6.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261   -5.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2850   -4.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9472   -5.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8438   -4.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975   -3.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7106   -4.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9084   -3.4319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8200   -3.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438   -3.0767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -2.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417   -1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2907   -1.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250   -0.6282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165   -1.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795   -2.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437   -1.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698   -1.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511   -1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482   -1.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877   -1.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209   -2.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231   -1.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662   -0.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352   -0.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805   -0.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704   -1.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7631   -1.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808   -2.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051   -0.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638    0.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244    0.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4806    0.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798   -0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070    0.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645   -0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 35 42  1  0  0  0  0
 42 43  2  0  0  0  0
 40 44  1  0  0  0  0
 31 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 27 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 31 50  1  0  0  0  0
M  END

     RDKit          3D

106114  0  0  0  0  0  0  0  0999 V2000
    1.8763   -3.0765    1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949   -2.3685    0.0750 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3441   -1.4372   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670   -0.2124   -0.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223   -1.9850   -0.6920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252   -1.3590   -1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808   -0.3787   -0.2422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8548    0.7285    0.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9022    0.2438   -0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0191    0.3840   -2.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660    0.6250    0.2119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0895    2.0953    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4606    2.5778    0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4455    1.7038   -0.1730 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8823    2.0181   -0.0346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4115    3.0538   -0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2218    2.3105    1.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0508    0.9876    2.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6668    0.4000    1.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3610    0.3321    0.4980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4562   -0.3063   -0.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4794    0.6545   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6565    0.3786   -0.6010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0429   -0.2558    0.1511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1840   -0.8178   -1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7399   -1.5006    0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3133   -1.9583    0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933   -0.9211    1.0258 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3394   -1.2859    1.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253    0.3606    1.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277   -3.4818   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408   -2.8435   -2.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966   -1.6342   -2.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6619   -1.5885   -0.7390 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5971   -2.8137   -0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7192   -1.7722    0.4040 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6686   -0.6024    1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324   -0.3633    1.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7507    0.3114    0.5601 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2069    1.7464    0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2746    2.4110   -0.3319 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1572    1.7889   -1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761    0.6960   -1.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4945   -0.3763   -0.7451 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4892    1.9912    0.4933 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3368    2.7240    1.7174 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8041    2.2800   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1306    1.6431   -1.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2020    0.5702    0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0013   -0.2482    1.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701   -2.3979    2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764   -3.9257    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8962   -3.5462    1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591   -2.1282   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7898   -0.7974   -2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0375    1.4886   -0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2836    2.6218    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9401    2.4130   -0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5698    2.7101    1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5612    3.6131    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2001    1.6026   -1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6293    3.8230   -1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2899    3.5852   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6830    2.6491   -1.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2804    2.5968    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5775    3.0735    1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7681    0.2408    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3332    1.0611    3.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9754    0.9815    2.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7539   -0.6659    2.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3374   -1.4622   -1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0713   -1.5108   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3036   -0.0460   -2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3930   -2.3063    0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8502   -1.3399    2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1534   -2.7693    1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1985   -2.4755   -0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545   -0.4661    2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066    1.1935    1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6092    0.2312    2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453   -4.1981   -0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6736   -4.0628   -1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -2.5064   -2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720   -3.5861   -2.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7309   -1.7356   -2.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035   -0.7050   -2.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6440   -2.4805   -0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5884   -3.3073    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3472   -3.4906   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027   -2.5644    1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1899    0.2932    0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1666   -0.9184    2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5771   -1.3349    2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1215    0.3458    2.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071    1.8589    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071    2.1197    1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1620    3.5157   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    1.2894   -2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9036    2.5355   -2.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2492    0.2342   -2.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704    1.0675   -1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5283   -0.6461   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2356    2.6747    2.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9735    3.4003   -0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5827    1.9931    0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5170    0.7319   -1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 21 22  1  0
 22 23  2  0
 20 14  1  0
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 13 12  1  0
 12 11  1  0
 11 30  1  0
 30 28  1  0
 28 29  1  1
 28 27  1  0
 27 26  1  0
 26 24  1  0
 24 25  1  6
 28  7  1  0
  7  8  1  1
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  2  0
  2  3  1  6
  2  1  1  0
  2 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  6
 34 44  1  0
 44 43  1  0
 43 42  1  0
 42 41  1  0
 41 40  1  0
 40 39  1  0
 39 38  1  0
 38 37  1  0
 37 36  1  0
 39 49  1  1
 49 50  2  0
 49 45  1  0
 45 46  1  1
 45 47  1  0
 47 48  1  0
  7  9  1  0
  9 10  2  0
 22 15  1  0
 24 11  1  0
 36  2  1  0
 14 15  1  0
 11  9  1  6
 24 20  1  0
 36 34  1  0
 39 44  1  0
 45 41  1  0
 16 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 14 61  1  6
 13 59  1  0
 13 60  1  0
 12 57  1  0
 12 58  1  0
 30 79  1  0
 30 80  1  0
 29 78  1  0
 27 76  1  0
 27 77  1  0
 26 74  1  0
 26 75  1  0
 25 71  1  0
 25 72  1  0
 25 73  1  0
  8 56  1  0
  6 54  1  0
  6 55  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
 33 86  1  0
 35 87  1  0
 35 88  1  0
 35 89  1  0
 44102  1  6
 43100  1  0
 43101  1  0
 42 98  1  0
 42 99  1  0
 41 97  1  6
 40 95  1  0
 40 96  1  0
 38 93  1  0
 38 94  1  0
 37 91  1  0
 37 92  1  0
 36 90  1  1
 46103  1  0
 47104  1  0
 47105  1  0
 48106  1  0
M  END


  Mrv1533004171502442D          

 50 58  0  0  0  0            999 V2000
    3.6052   -5.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4244   -4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225   -5.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -5.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453   -4.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473   -3.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -3.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369   -4.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8356   -3.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6297   -3.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737   -4.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8456   -5.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367   -6.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4058   -6.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261   -5.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2850   -4.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9472   -5.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8438   -4.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975   -3.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7106   -4.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9084   -3.4319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8200   -3.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438   -3.0767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -2.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417   -1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2907   -1.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250   -0.6282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165   -1.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795   -2.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437   -1.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698   -1.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511   -1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482   -1.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877   -1.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209   -2.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231   -1.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662   -0.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352   -0.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805   -0.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704   -1.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7631   -1.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808   -2.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051   -0.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638    0.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244    0.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4806    0.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798   -0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070    0.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645   -0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 35 42  1  0  0  0  0
 42 43  2  0  0  0  0
 40 44  1  0  0  0  0
 31 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 27 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0232376

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CCCC3(OC1=O)C2CCC12CC(O)(CCC31C)C(O)(COC(=O)C1(C)CCCC3(C)C4CCC5CC4(CCC13)C(=O)C5(O)CO)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O10/c1-31-11-5-12-32(2,24(31)9-15-35-19-23(7-8-25(31)35)38(47,21-41)27(35)42)29(44)49-22-39(48)28(43)36-16-10-26-33(3)13-6-14-40(26,50-30(33)45)34(36,4)17-18-37(39,46)20-36/h23-26,41,46-48H,5-22H2,1-4H3

> <INCHI_KEY>
JXEHRHFIBQTLLR-UHFFFAOYSA-N

> <FORMULA>
C40H56O10

> <MOLECULAR_WEIGHT>
696.878

> <EXACT_MASS>
696.387348003

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
75.25698284399789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{5,6-dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-6-yl}methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
4.754085871999999

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.147324380953565

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.179213334590413

> <JCHEM_PKA_STRONGEST_BASIC>
-3.145224093814707

> <JCHEM_POLAR_SURFACE_AREA>
167.65999999999997

> <JCHEM_REFRACTIVITY>
178.72359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{5,6-dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-6-yl}methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       6.730 -10.650   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.392  -9.148   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.269 -10.201   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.795  -9.754   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.445  -8.254   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.568  -7.201   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.336  -6.278   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.042  -7.648   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.160  -6.563   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.642  -6.990   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.097  -8.498   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.906  -9.557   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.912 -10.507   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.775 -11.653   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.224 -11.236   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.889  -9.629   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.732  -9.120   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.968 -10.038   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.775  -7.987   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.315  -6.517   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.660  -7.901   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.029  -6.406   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.264  -5.828   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.802  -5.743   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.422  -4.538   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.118  -3.164   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.276  -1.875   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.647  -1.173   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.017  -2.900   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.135  -4.435   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.575  -2.054   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.877  -3.466   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.655  -3.642   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.583  -2.399   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.964  -3.528   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.586  -4.937   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.963  -2.356   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.670  -0.844   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.306  -0.131   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.897  -0.753   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.505  -2.242   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.425  -3.477   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.711  -4.842   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.570  -0.738   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.306   0.529   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.166   0.792   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.764   0.947   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.696  -0.372   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.053   0.356   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.547  -1.142   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8   16                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   23                                             
CONECT    7    6                                                            
CONECT    8    6    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16   21                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    2   11                                                  
CONECT   17   13   18   19   21                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19                                                            
CONECT   21   17   11   22                                                  
CONECT   22   21                                                            
CONECT   23    6   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   48                                             
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   44   50                                             
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36   37   42                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   34   41   44                                             
CONECT   41   40   42                                                       
CONECT   42   41   35   43                                                  
CONECT   43   42                                                            
CONECT   44   40   31   45   46                                             
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   27   49   50                                             
CONECT   49   48                                                            
CONECT   50   48   31                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  116    0
END

View in JSmol

Synonyms

Value	Source
{5,6-dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.1,.0,.0,]octadecan-6-yl}methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.0,.0,]hexadecane-5-carboxylic acid	Generator
{5,6-dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-6-yl}methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid	Generator

Chemical Formula

C₄₀H₅₆O₁₀

Average Mass

696.8780 Da

Monoisotopic Mass

696.38735 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC12CCCC3(OC1=O)C2CCC12CC(O)(CCC31C)C(O)(COC(=O)C1(C)CCCC3(C)C4CCC5CC4(CCC13)C(=O)C5(O)CO)C2=O

InChI Identifier

InChI=1S/C40H56O10/c1-31-11-5-12-32(2,24(31)9-15-35-19-23(7-8-25(31)35)38(47,21-41)27(35)42)29(44)49-22-39(48)28(43)36-16-10-26-33(3)13-6-14-40(26,50-30(33)45)34(36,4)17-18-37(39,46)20-36/h23-26,41,46-48H,5-22H2,1-4H3

InChI Key

JXEHRHFIBQTLLR-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Kaurane diterpenoid
Diterpenoid
Naphthofuran
Caprolactone
Oxepane
Acyloin
Dicarboxylic acid or derivatives
Gamma butyrolactone
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Ketone
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Alcohol
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	3.88	ALOGPS
logP	4.75	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	11.18	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	167.66 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	178.72 m³·mol⁻¹	ChemAxon
Polarizability	75.26 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {5,6-dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-6-yl}methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate (NP0232376)

MOL for NP0232376 ({5,6-dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-6-yl}methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

3D MOL for NP0232376 ({5,6-dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-6-yl}methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

3D SDF for NP0232376 ({5,6-dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-6-yl}methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

3D-SDF for NP0232376 ({5,6-dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-6-yl}methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

PDB for NP0232376 ({5,6-dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-6-yl}methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

3D PDB for NP0232376 ({5,6-dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-6-yl}methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

SMILES for NP0232376 ({5,6-dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-6-yl}methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

INCHI for NP0232376 ({5,6-dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-6-yl}methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

Structure for NP0232376 ({5,6-dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-6-yl}methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

3D Structure for NP0232376 ({5,6-dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-6-yl}methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)