NP-MRD: Showing NP-Card for 2-[(1s,6r,9s,12r,15s,18r,26r)-31-hydroxy-12-(methoxycarbonyl)-6,9,12,15,18,23,27,32-octamethyl-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),20,23,32-pentaen-30-yl]prop-2-enoic acid (NP0303534)

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Record Information

Version

2.0

Created at

2022-09-10 17:58:32 UTC

Updated at

2022-09-10 17:58:33 UTC

NP-MRD ID

NP0303534

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(1s,6r,9s,12r,15s,18r,26r)-31-hydroxy-12-(methoxycarbonyl)-6,9,12,15,18,23,27,32-octamethyl-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),20,23,32-pentaen-30-yl]prop-2-enoic acid

Description

Cheilocline E belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on Cheilocline E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102219582D          

 52 59  0  0  1  0            999 V2000
   -0.1405    1.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6729    0.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849    0.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645    1.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172    0.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933   -0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9713   -0.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1688   -1.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537   -2.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073   -1.6141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2176   -1.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4621   -0.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117   -0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227    0.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8727   -0.8330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6819   -0.6721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257   -1.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349   -1.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787   -1.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134   -2.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042   -2.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389   -3.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604   -2.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512   -2.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572   -3.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664   -2.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9318   -2.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3879   -1.5913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8441   -0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6532   -0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0063   -1.2697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2716   -0.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8154   -1.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0808   -0.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8899   -0.1669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5911    0.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5953    0.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3185   -0.1360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5775    1.0858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8542    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4338   -0.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1685   -1.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3593   -1.7292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9031   -2.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0940   -2.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2848   -2.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409   -2.0508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4756   -2.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274   -0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599    0.5641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 14  1  1  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 11 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  1  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  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  6  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 35 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 28 49  1  0  0  0  0
 33 49  1  0  0  0  0
 49 50  1  1  0  0  0
 16 51  1  0  0  0  0
  6 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

     RDKit          3D

112119  0  0  0  0  0  0  0  0999 V2000
   -9.0531   -2.3204    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2477   -2.0126    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1484   -2.9691   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8425   -4.0361   -0.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3603   -2.8086   -2.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4698   -0.7132    0.0817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9058    0.0750    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4412    1.4789    1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9885    1.7390    1.3127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2284    1.1385    2.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2769    1.4443    0.0453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9572    1.9548   -1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5979    1.0296   -2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0865   -0.0808   -1.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6110   -1.2016   -2.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0620    0.0081   -0.2770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7377   -0.4316    0.0979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6258    0.3321   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990   -0.1874   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206    0.6307   -0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644    1.9732   -0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818    2.5224   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832    3.9927   -0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8268    1.6973   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0614    2.1786    0.1271 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286    2.8370   -1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    2.3470   -1.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071    0.8998   -1.8248 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9865   -0.0084   -1.2440 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6542   -1.1582   -2.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073   -0.6561    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7720   -1.2274   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190   -0.0734   -0.2395 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4237    0.9146    0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1674   -0.5466   -0.2045 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3584   -1.3197    1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5808   -1.0652    1.8576 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8228   -1.7861    1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3427   -1.5327    3.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3058   -0.7280    4.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1515   -2.8785    3.5623 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9276   -3.3292    4.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7556    0.4242    1.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9001    1.0936    0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832    0.4459   -0.5539 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3053   -0.2815   -1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7492    1.5710   -1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861    1.8084   -1.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4357    0.5600   -1.5898 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9736   -0.2895   -2.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0018   -0.9717    0.2913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6939   -2.2246   -0.2389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5852   -3.2513    1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1973   -1.6751    1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2082   -3.5201   -2.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6703   -0.2551   -0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0274    0.1282    1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5971   -0.4610    2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9677    2.1554    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3395    0.5709    2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8061    1.9143    3.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0368    2.0311   -1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5876    2.9616   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7478    1.2648   -3.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3418   -1.4995   -3.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7090   -0.8689   -3.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2139   -2.0506   -2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957   -1.2668   -0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098    4.2411    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916    4.3466   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    4.4257    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626    3.9037   -1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082    3.0741   -2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8710    0.7260   -2.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4713   -1.3660   -2.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2380   -0.8833   -2.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7078   -1.5330    0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9662   -1.9085    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8912   -3.1413    5.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6452   -2.7823    5.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1491   -4.4132    4.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6561    0.6146    2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8960    0.8086    2.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0063    1.2143    0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5673    2.1685    0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1139   -1.3705   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2952    0.0274   -2.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3021   -0.0254   -0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977    1.4976   -2.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1632    2.5778   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902    2.5157   -0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1367    2.2886   -2.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9909   -0.0382   -3.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356   -0.0089   -3.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960   -1.3608   -2.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8660   -1.1275    1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8778   -2.9654    0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
 42 41  1  0
 41 39  1  0
 39 40  2  0
 37 39  1  1
 37 38  1  0
 37 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  6
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  6
 49 28  1  0
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 27 26  2  0
 26 21  1  0
 21 20  2  0
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 18 17  1  0
 16 17  1  1
 16 51  1  0
 51 52  1  0
 51  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 11 25  1  1
 25 24  1  0
 24 22  2  0
 22 23  1  0
  6  2  1  0
  2  1  2  3
  2  3  1  0
  3  5  1  0
  3  4  2  0
 20 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  1
 33 35  1  0
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 35 45  1  0
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 29 28  1  0
 22 21  1  0
 24 18  1  0
 11 16  1  0
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 42 94  1  0
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 38 91  1  0
 38 92  1  0
 38 93  1  0
 43 97  1  0
 43 98  1  0
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 44100  1  0
 46101  1  0
 46102  1  0
 46103  1  0
 47104  1  0
 47105  1  0
 48106  1  0
 48107  1  0
 50108  1  0
 50109  1  0
 50110  1  0
 28 77  1  6
 27 76  1  0
 26 75  1  0
 19 71  1  0
 51111  1  1
 52112  1  0
  6 56  1  6
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  1
 10 62  1  0
 10 63  1  0
 10 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 15 68  1  0
 15 69  1  0
 15 70  1  0
 23 72  1  0
 23 73  1  0
 23 74  1  0
  1 53  1  0
  1 54  1  0
  5 55  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  0
 32 84  1  0
 34 85  1  0
 34 86  1  0
 34 87  1  0
 35 88  1  6
 36 89  1  0
 36 90  1  0
M  END


  Mrv1652309102219582D          

 52 59  0  0  1  0            999 V2000
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   -0.6729    0.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849    0.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645    1.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172    0.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933   -0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9713   -0.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1688   -1.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537   -2.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073   -1.6141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2176   -1.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4621   -0.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117   -0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227    0.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8727   -0.8330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6819   -0.6721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257   -1.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349   -1.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787   -1.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134   -2.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042   -2.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389   -3.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604   -2.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512   -2.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572   -3.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664   -2.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9318   -2.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3879   -1.5913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8441   -0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6532   -0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0063   -1.2697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2716   -0.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8154   -1.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0808   -0.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8899   -0.1669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5911    0.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5953    0.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3185   -0.1360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5775    1.0858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8542    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4338   -0.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1685   -1.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3593   -1.7292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9031   -2.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0940   -2.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2848   -2.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409   -2.0508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4756   -2.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274   -0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599    0.5641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 14  1  1  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 11 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  1  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  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  6  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 35 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 28 49  1  0  0  0  0
 33 49  1  0  0  0  0
 49 50  1  1  0  0  0
 16 51  1  0  0  0  0
  6 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0303534

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4C=CC5=C(C=C6O[C@@]78C(O)C(CCC(C)[C@@]7(CC=C8C)OC6=C5C)C(=C)C(O)=O)[C@]4(C)CC[C@@]3(C)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H60O7/c1-25-11-12-30(28(4)37(47)48)36(46)45-26(2)15-16-44(25,45)52-35-27(3)29-13-14-33-41(7,31(29)23-32(35)51-45)20-22-43(9)34-24-40(6,38(49)50-10)18-17-39(34,5)19-21-42(33,43)8/h13-15,23,25,30,33-34,36,46H,4,11-12,16-22,24H2,1-3,5-10H3,(H,47,48)/t25?,30?,33?,34?,36?,39-,40-,41+,42-,43+,44-,45+/m1/s1

> <INCHI_KEY>
GRVKJPKZCOWZOU-IWPDTSBSSA-N

> <FORMULA>
C45H60O7

> <MOLECULAR_WEIGHT>
712.968

> <EXACT_MASS>
712.433904272

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
81.86235481526924

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,6R,9S,12R,15S,18R,26R)-31-hydroxy-12-(methoxycarbonyl)-6,9,12,15,18,23,27,32-octamethyl-2,25-dioxaoctacyclo[24.5.3.0^{1,26}.0^{3,24}.0^{5,22}.0^{6,19}.0^{9,18}.0^{10,15}]tetratriaconta-3,5(22),20,23,32-pentaen-30-yl]prop-2-enoic acid

> <JCHEM_LOGP>
9.120987321999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.546099874856512

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.110546476530015

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4477195720237583

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
202.35600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S,6R,9S,12R,15S,18R,26R)-31-hydroxy-12-(methoxycarbonyl)-6,9,12,15,18,23,27,32-octamethyl-2,25-dioxaoctacyclo[24.5.3.0^{1,26}.0^{3,24}.0^{5,22}.0^{6,19}.0^{9,18}.0^{10,15}]tetratriaconta-3,5(22),20,23,32-pentaen-30-yl]prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.262   2.525   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.256   1.349   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.772   1.621   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.294   3.070   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -3.766   0.445   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.734  -0.100   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.813  -1.199   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.627  -2.728   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.315  -3.535   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.474  -5.067   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.134  -3.013   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.406  -2.993   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.863  -1.522   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.395  -0.633   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.416   0.907   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.629  -1.555   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.139  -1.255   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.155  -2.413   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.665  -2.113   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.680  -3.271   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.185  -4.729   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.675  -5.029   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.179  -6.487   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.659  -3.871   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.149  -4.171   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.200  -5.887   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.711  -5.587   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.206  -4.128   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.191  -2.970   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.176  -1.812   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.686  -1.512   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.196  -1.212   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.212  -2.370   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.707  -0.912   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.722  -2.070   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.217  -0.612   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.728  -0.312   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.170   1.124   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.045   0.487   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      17.395  -0.254   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      16.011   2.027   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      14.661   2.768   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.743  -1.470   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.248  -2.928   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.737  -3.228   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.753  -4.386   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.242  -4.686   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.732  -4.986   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.716  -3.828   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.221  -5.286   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.798  -0.258   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       1.605   1.053   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2    7   51                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16   25                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   11   17   51                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   18   25                                                  
CONECT   25   24   11                                                       
CONECT   26   21   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   49                                                  
CONECT   29   28   20   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35   49                                             
CONECT   34   33                                                            
CONECT   35   33   36   45                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39   43                                             
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41                                                            
CONECT   43   37   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   35   46   47                                             
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   28   33   50                                             
CONECT   50   49                                                            
CONECT   51   16    6   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₆₀O₇

Average Mass

712.9680 Da

Monoisotopic Mass

712.43390 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4C=CC5=C(C=C6O[C@@]78C(O)C(CCC(C)[C@@]7(CC=C8C)OC6=C5C)C(=C)C(O)=O)[C@]4(C)CC[C@@]3(C)C2C1

InChI Identifier

InChI=1S/C45H60O7/c1-25-11-12-30(28(4)37(47)48)36(46)45-26(2)15-16-44(25,45)52-35-27(3)29-13-14-33-41(7,31(29)23-32(35)51-45)20-22-43(9)34-24-40(6,38(49)50-10)18-17-39(34,5)19-21-42(33,43)8/h13-15,23,25,30,33-34,36,46H,4,11-12,16-22,24H2,1-3,5-10H3,(H,47,48)/t25?,30?,33?,34?,36?,39-,40-,41+,42-,43+,44-,45+/m1/s1

InChI Key

GRVKJPKZCOWZOU-IWPDTSBSSA-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 sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Phenanthrene
Naphthalene
Alkyl aryl ether
Benzenoid
Para-dioxin
Dicarboxylic acid or derivatives
Methyl ester
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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

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

9506476

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11331527

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(1s,6r,9s,12r,15s,18r,26r)-31-hydroxy-12-(methoxycarbonyl)-6,9,12,15,18,23,27,32-octamethyl-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),20,23,32-pentaen-30-yl]prop-2-enoic acid (NP0303534)

MOL for NP0303534 (2-[(1s,6r,9s,12r,15s,18r,26r)-31-hydroxy-12-(methoxycarbonyl)-6,9,12,15,18,23,27,32-octamethyl-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),20,23,32-pentaen-30-yl]prop-2-enoic acid)

3D MOL for NP0303534 (2-[(1s,6r,9s,12r,15s,18r,26r)-31-hydroxy-12-(methoxycarbonyl)-6,9,12,15,18,23,27,32-octamethyl-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),20,23,32-pentaen-30-yl]prop-2-enoic acid)

3D SDF for NP0303534 (2-[(1s,6r,9s,12r,15s,18r,26r)-31-hydroxy-12-(methoxycarbonyl)-6,9,12,15,18,23,27,32-octamethyl-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),20,23,32-pentaen-30-yl]prop-2-enoic acid)

3D-SDF for NP0303534 (2-[(1s,6r,9s,12r,15s,18r,26r)-31-hydroxy-12-(methoxycarbonyl)-6,9,12,15,18,23,27,32-octamethyl-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),20,23,32-pentaen-30-yl]prop-2-enoic acid)

PDB for NP0303534 (2-[(1s,6r,9s,12r,15s,18r,26r)-31-hydroxy-12-(methoxycarbonyl)-6,9,12,15,18,23,27,32-octamethyl-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),20,23,32-pentaen-30-yl]prop-2-enoic acid)

3D PDB for NP0303534 (2-[(1s,6r,9s,12r,15s,18r,26r)-31-hydroxy-12-(methoxycarbonyl)-6,9,12,15,18,23,27,32-octamethyl-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),20,23,32-pentaen-30-yl]prop-2-enoic acid)

SMILES for NP0303534 (2-[(1s,6r,9s,12r,15s,18r,26r)-31-hydroxy-12-(methoxycarbonyl)-6,9,12,15,18,23,27,32-octamethyl-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),20,23,32-pentaen-30-yl]prop-2-enoic acid)

INCHI for NP0303534 (2-[(1s,6r,9s,12r,15s,18r,26r)-31-hydroxy-12-(methoxycarbonyl)-6,9,12,15,18,23,27,32-octamethyl-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),20,23,32-pentaen-30-yl]prop-2-enoic acid)

Structure for NP0303534 (2-[(1s,6r,9s,12r,15s,18r,26r)-31-hydroxy-12-(methoxycarbonyl)-6,9,12,15,18,23,27,32-octamethyl-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),20,23,32-pentaen-30-yl]prop-2-enoic acid)

3D Structure for NP0303534 (2-[(1s,6r,9s,12r,15s,18r,26r)-31-hydroxy-12-(methoxycarbonyl)-6,9,12,15,18,23,27,32-octamethyl-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),20,23,32-pentaen-30-yl]prop-2-enoic acid)