NP-MRD: Showing NP-Card for methyl 19-hydroxy-5-isopropyl-8,12,17,21,26,30-hexamethyl-4,7,14-trioxo-22-oxatetracyclo[16.13.0.0²,¹⁵.0²¹,²³]hentriaconta-17,26,30-triene-2-carboxylate (NP0310296)

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Record Information

Version

2.0

Created at

2022-09-11 05:31:02 UTC

Updated at

2022-09-11 05:31:02 UTC

NP-MRD ID

NP0310296

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 19-hydroxy-5-isopropyl-8,12,17,21,26,30-hexamethyl-4,7,14-trioxo-22-oxatetracyclo[16.13.0.0²,¹⁵.0²¹,²³]hentriaconta-17,26,30-triene-2-carboxylate

Description

Methyl 19-hydroxy-8,12,17,21,26,30-hexamethyl-4,7,14-trioxo-5-(propan-2-yl)-22-oxatetracyclo[16.13.0.0²,¹⁵.0²¹,²³]Hentriaconta-17,26,30-triene-2-carboxylate belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units. methyl 19-hydroxy-5-isopropyl-8,12,17,21,26,30-hexamethyl-4,7,14-trioxo-22-oxatetracyclo[16.13.0.0²,¹⁵.0²¹,²³]hentriaconta-17,26,30-triene-2-carboxylate is found in Lobophytum pauciflorum. Methyl 19-hydroxy-8,12,17,21,26,30-hexamethyl-4,7,14-trioxo-5-(propan-2-yl)-22-oxatetracyclo[16.13.0.0²,¹⁵.0²¹,²³]Hentriaconta-17,26,30-triene-2-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161513152D          

 48 51  0  0  0  0            999 V2000
    4.7556   -4.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -5.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991   -4.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -5.6771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112   -4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095   -4.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -5.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3784   -5.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956   -5.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5060   -5.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181   -4.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9198   -4.3263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284   -4.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733   -5.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3406   -3.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9423   -3.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7544   -2.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562   -1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683   -1.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458   -2.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337   -2.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -3.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1234   -3.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7251   -2.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147   -2.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026   -3.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4923   -3.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6801   -4.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0940   -3.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8837   -3.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1226   -2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6733   -3.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0715   -4.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4698   -4.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6577   -5.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559   -6.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2663   -6.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645   -6.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8749   -6.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6870   -5.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2887   -5.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1009   -4.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8974   -5.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2438   -7.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1165   -2.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835   -6.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8817   -7.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2731   -6.9752    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  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  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 30 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
 36 37  2  0  0  0  0
 37 38  1  4  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  4  0  0  0
  5 42  1  0  0  0  0
 26 42  1  0  0  0  0
 40 43  1  0  0  0  0
 36 44  1  0  0  0  0
 25 45  1  0  0  0  0
  9 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END

     RDKit          3D

110113  0  0  0  0  0  0  0  0999 V2000
   -0.5688   -3.1714   -2.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459   -1.9668   -2.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8911   -1.1609   -1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707   -1.5516   -1.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842    0.1191   -0.8516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3273    0.3589    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7068   -0.8780    1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693   -1.8421    1.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564   -0.9846    1.8966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0801   -2.3864    2.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9056   -2.7450    3.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2627   -3.4214    1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2071   -0.6464    1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9748    0.3960    1.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4843    0.8997    2.8991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3194    0.8286    1.4592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8264    1.9422    2.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4307    1.1321    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2052    2.5845   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7660    2.9401   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0573    3.2823   -1.4781 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7087    2.6941   -2.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047    2.9786   -1.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2218    1.6069   -1.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0748    0.8091   -2.1749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139    1.2178   -1.8879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3466    0.6625   -3.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633    0.6747   -3.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907    0.8839   -4.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347    0.4833   -1.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955    0.2368   -0.6080 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5116   -0.9275    0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656   -0.9210    1.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -2.2674    1.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272    0.2179    2.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108    0.4916    2.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322   -0.4189    3.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8965   -0.5827    2.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7382   -1.5088    3.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5548    0.1041    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0352   -0.8276    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9346   -1.3073   -0.4464 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2392   -1.5969   -1.7857 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4164   -0.4249   -1.3635 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0859    0.8175   -1.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9788   -0.6766   -1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2332    0.5896   -1.7957 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7428    1.5083   -2.7463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6685   -3.0752   -2.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -4.0235   -2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904   -3.4521   -3.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841    0.7976    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8427    1.0888    1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8128   -0.3230    2.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931   -2.4087    3.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027   -3.6299    2.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2404   -3.0096    4.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591   -1.8459    3.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7020   -3.0137    0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760   -3.9027    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9083   -4.2693    1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9159   -1.5256    1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0501   -0.3269    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9993   -0.0519    1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3398    2.9028    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6368    1.6378    3.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9227    2.0702    2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7888    0.4717   -0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4870    0.8962   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8869    3.2231    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5059    2.7375   -1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2461    2.1122    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6205    3.8286    0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1322    4.4081   -1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1747    1.7196   -2.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3987    3.4214   -3.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    2.5456   -3.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1790    3.1455   -0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0521    3.7016   -2.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1348    2.0987   -1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289    1.4192   -4.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -0.2931   -3.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3449    0.6234   -5.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8047    0.1422   -4.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830    1.9274   -4.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350    1.1740    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3817   -1.8905   -0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5552   -2.3890    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4478   -2.3076    2.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347   -3.0560    1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7218    1.1033    2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0714   -0.1006    3.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    0.2871    1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709    1.5534    2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077   -0.9315    3.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.7610    2.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2019   -2.4397    3.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9802   -0.9873    4.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5078    0.6075    1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9570    0.9474    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5412   -1.6843    0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8748   -0.3451   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634   -2.1584    0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1657    0.8506   -1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0370    0.8118   -2.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6576    1.7462   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699   -1.3785   -1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208   -1.1950   -2.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493    1.1288   -0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
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 41101  1  0
 41102  1  0
 42103  1  1
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 45105  1  0
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 47109  1  1
 48110  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
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 12 59  1  0
 12 60  1  0
 12 61  1  0
M  END


  Mrv1533004161513152D          

 48 51  0  0  0  0            999 V2000
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    3.9802   -5.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991   -4.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -5.6771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112   -4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095   -4.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -5.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3784   -5.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3181   -4.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0733   -5.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3406   -3.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9423   -3.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7544   -2.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562   -1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683   -1.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458   -2.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337   -2.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -3.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1234   -3.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7251   -2.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147   -2.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026   -3.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4923   -3.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6801   -4.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0940   -3.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8837   -3.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1226   -2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6733   -3.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0715   -4.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4698   -4.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6577   -5.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559   -6.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2663   -6.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645   -6.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8749   -6.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6870   -5.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2887   -5.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1009   -4.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8974   -5.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2438   -7.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1165   -2.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835   -6.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8817   -7.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2731   -6.9752    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  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  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 30 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
 36 37  2  0  0  0  0
 37 38  1  4  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  4  0  0  0
  5 42  1  0  0  0  0
 26 42  1  0  0  0  0
 40 43  1  0  0  0  0
 36 44  1  0  0  0  0
 25 45  1  0  0  0  0
  9 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0310296

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C12CC(=O)C(CC(=O)C(C)CCCC(C)CC(=O)C1CC(C)=C1C2C=C(C)CCC=C(C)CCC2OC2(C)CC1O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H62O7/c1-24(2)30-21-33(42)28(6)15-11-14-27(5)19-34(43)31-20-29(7)38-32(41(31,23-35(30)44)39(46)47-9)18-26(4)13-10-12-25(3)16-17-37-40(8,48-37)22-36(38)45/h12,18,24,27-28,30-32,36-37,45H,10-11,13-17,19-23H2,1-9H3

> <INCHI_KEY>
BZRSSWIAURBPCB-UHFFFAOYSA-N

> <FORMULA>
C41H62O7

> <MOLECULAR_WEIGHT>
666.94

> <EXACT_MASS>
666.449554336

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
76.1658152696038

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 19-hydroxy-8,12,17,21,26,30-hexamethyl-4,7,14-trioxo-5-(propan-2-yl)-22-oxatetracyclo[16.13.0.0²,¹⁵.0²¹,²³]hentriaconta-17,26,30-triene-2-carboxylate

> <ALOGPS_LOGP>
5.19

> <JCHEM_LOGP>
7.517651119333335

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.576584899082885

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.450367715218416

> <JCHEM_PKA_STRONGEST_BASIC>
-3.020651483034918

> <JCHEM_POLAR_SURFACE_AREA>
110.27000000000001

> <JCHEM_REFRACTIVITY>
191.53490000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 19-hydroxy-5-isopropyl-8,12,17,21,26,30-hexamethyl-4,7,14-trioxo-22-oxatetracyclo[16.13.0.0²,¹⁵.0²¹,²³]hentriaconta-17,26,30-triene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       8.877  -9.196   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.430  -9.722   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.532  -8.968   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.717 -10.597   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.181  -7.468   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.058  -8.522   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.832 -10.330   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.306 -10.776   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.285 -11.075   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.811 -10.629   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.460  -9.129   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.584  -8.076   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.986  -8.683   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.137  -9.737   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.636  -7.184   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.759  -6.130   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.408  -4.631   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.532  -3.577   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.181  -2.078   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.006  -4.023   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.356  -5.523   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.233  -6.576   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.830  -5.969   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.954  -4.915   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.428  -5.361   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.778  -6.861   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.252  -7.307   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.603  -8.806   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.376  -6.253   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.849  -6.699   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.296  -5.225   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      14.323  -7.146   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      13.200  -8.199   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.077  -9.252   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.428 -10.752   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.304 -11.806   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.830 -11.359   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.707 -12.413   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.233 -11.967   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.882 -10.467   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.006  -9.414   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.655  -7.914   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.408 -10.021   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.655 -13.305   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.551  -4.308   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.636 -12.574   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.513 -13.628   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.110 -13.020   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   23   42                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   46                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21    5   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   45                                                  
CONECT   26   25   27   42                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   30   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   44                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41    5   26                                                  
CONECT   43   40                                                            
CONECT   44   36                                                            
CONECT   45   25                                                            
CONECT   46    9   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

View in JSmol

Synonyms

Value	Source
Methyl 19-hydroxy-8,12,17,21,26,30-hexamethyl-4,7,14-trioxo-5-(propan-2-yl)-22-oxatetracyclo[16.13.0.0,.0,]hentriaconta-17,26,30-triene-2-carboxylic acid	Generator
Methyl 19-hydroxy-8,12,17,21,26,30-hexamethyl-4,7,14-trioxo-5-(propan-2-yl)-22-oxatetracyclo[16.13.0.0²,¹⁵.0²¹,²³]hentriaconta-17,26,30-triene-2-carboxylic acid	Generator

Chemical Formula

C₄₁H₆₂O₇

Average Mass

666.9400 Da

Monoisotopic Mass

666.44955 Da

IUPAC Name

methyl 19-hydroxy-8,12,17,21,26,30-hexamethyl-4,7,14-trioxo-5-(propan-2-yl)-22-oxatetracyclo[16.13.0.0²,¹⁵.0²¹,²³]hentriaconta-17,26,30-triene-2-carboxylate

Traditional Name

methyl 19-hydroxy-5-isopropyl-8,12,17,21,26,30-hexamethyl-4,7,14-trioxo-22-oxatetracyclo[16.13.0.0²,¹⁵.0²¹,²³]hentriaconta-17,26,30-triene-2-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C12CC(=O)C(CC(=O)C(C)CCCC(C)CC(=O)C1CC(C)=C1C2C=C(C)CCC=C(C)CCC2OC2(C)CC1O)C(C)C

InChI Identifier

InChI=1S/C41H62O7/c1-24(2)30-21-33(42)28(6)15-11-14-27(5)19-34(43)31-20-29(7)38-32(41(31,23-35(30)44)39(46)47-9)18-26(4)13-10-12-25(3)16-17-37-40(8,48-37)22-36(38)45/h12,18,24,27-28,30-32,36-37,45H,10-11,13-17,19-23H2,1-9H3

InChI Key

BZRSSWIAURBPCB-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

Species Name	Source	Reference
Lobophytum pauciflorum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquaterpenoids

Direct Parent

Sesquaterpenoids

Alternative Parents

Substituents

Sesquaterpenoid
Methyl ester
Carboxylic acid ester
Ketone
Secondary alcohol
Cyclic ketone
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Alcohol
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
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	5.19	ALOGPS
logP	7.52	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	14.45	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	110.27 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	191.53 m³·mol⁻¹	ChemAxon
Polarizability	76.17 Å³	ChemAxon
Number of Rings	4	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

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 methyl 19-hydroxy-5-isopropyl-8,12,17,21,26,30-hexamethyl-4,7,14-trioxo-22-oxatetracyclo[16.13.0.0²,¹⁵.0²¹,²³]hentriaconta-17,26,30-triene-2-carboxylate (NP0310296)

MOL for NP0310296 (methyl 19-hydroxy-5-isopropyl-8,12,17,21,26,30-hexamethyl-4,7,14-trioxo-22-oxatetracyclo[16.13.0.0²,¹⁵.0²¹,²³]hentriaconta-17,26,30-triene-2-carboxylate)

3D MOL for NP0310296 (methyl 19-hydroxy-5-isopropyl-8,12,17,21,26,30-hexamethyl-4,7,14-trioxo-22-oxatetracyclo[16.13.0.0²,¹⁵.0²¹,²³]hentriaconta-17,26,30-triene-2-carboxylate)

3D SDF for NP0310296 (methyl 19-hydroxy-5-isopropyl-8,12,17,21,26,30-hexamethyl-4,7,14-trioxo-22-oxatetracyclo[16.13.0.0²,¹⁵.0²¹,²³]hentriaconta-17,26,30-triene-2-carboxylate)

3D-SDF for NP0310296 (methyl 19-hydroxy-5-isopropyl-8,12,17,21,26,30-hexamethyl-4,7,14-trioxo-22-oxatetracyclo[16.13.0.0²,¹⁵.0²¹,²³]hentriaconta-17,26,30-triene-2-carboxylate)

PDB for NP0310296 (methyl 19-hydroxy-5-isopropyl-8,12,17,21,26,30-hexamethyl-4,7,14-trioxo-22-oxatetracyclo[16.13.0.0²,¹⁵.0²¹,²³]hentriaconta-17,26,30-triene-2-carboxylate)

3D PDB for NP0310296 (methyl 19-hydroxy-5-isopropyl-8,12,17,21,26,30-hexamethyl-4,7,14-trioxo-22-oxatetracyclo[16.13.0.0²,¹⁵.0²¹,²³]hentriaconta-17,26,30-triene-2-carboxylate)

SMILES for NP0310296 (methyl 19-hydroxy-5-isopropyl-8,12,17,21,26,30-hexamethyl-4,7,14-trioxo-22-oxatetracyclo[16.13.0.0²,¹⁵.0²¹,²³]hentriaconta-17,26,30-triene-2-carboxylate)

INCHI for NP0310296 (methyl 19-hydroxy-5-isopropyl-8,12,17,21,26,30-hexamethyl-4,7,14-trioxo-22-oxatetracyclo[16.13.0.0²,¹⁵.0²¹,²³]hentriaconta-17,26,30-triene-2-carboxylate)

Structure for NP0310296 (methyl 19-hydroxy-5-isopropyl-8,12,17,21,26,30-hexamethyl-4,7,14-trioxo-22-oxatetracyclo[16.13.0.0²,¹⁵.0²¹,²³]hentriaconta-17,26,30-triene-2-carboxylate)

3D Structure for NP0310296 (methyl 19-hydroxy-5-isopropyl-8,12,17,21,26,30-hexamethyl-4,7,14-trioxo-22-oxatetracyclo[16.13.0.0²,¹⁵.0²¹,²³]hentriaconta-17,26,30-triene-2-carboxylate)