NP-MRD: Showing NP-Card for methyl 2,5,8,11,14,19,28-heptamethyl-25-(prop-1-en-2-yl)-21,32-dioxaoctacyclo[16.16.0.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0²⁰,³³.0²²,³¹.0²³,²⁹]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylate (NP0169334)

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Record Information

Version

2.0

Created at

2022-09-03 05:16:04 UTC

Updated at

2022-09-03 05:16:04 UTC

NP-MRD ID

NP0169334

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2,5,8,11,14,19,28-heptamethyl-25-(prop-1-en-2-yl)-21,32-dioxaoctacyclo[16.16.0.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0²⁰,³³.0²²,³¹.0²³,²⁹]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylate

Description

Methyl 2,5,8,11,14,19,28-heptamethyl-25-(prop-1-en-2-yl)-21,32-dioxaoctacyclo[16.16.0.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0²⁰,³³.0²²,³¹.0²³,²⁹]Tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylate belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. Methyl 2,5,8,11,14,19,28-heptamethyl-25-(prop-1-en-2-yl)-21,32-dioxaoctacyclo[16.16.0.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0²⁰,³³.0²²,³¹.0²³,²⁹]Tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201502002D          

 48 55  0  0  0  0            999 V2000
   -7.9184   -7.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1891   -6.9232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1587   -6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8574   -5.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4295   -5.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1761   -6.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9361   -5.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6255   -4.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8083   -4.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3149   -3.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4976   -3.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6804   -3.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1738   -3.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632   -3.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3566   -3.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0460   -3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288   -2.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222   -3.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9050   -3.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944   -2.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -4.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188   -4.0433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254   -4.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -5.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457   -5.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9462   -5.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482   -4.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510   -4.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758   -4.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017   -4.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4326   -5.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958   -5.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106   -6.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4204   -3.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436   -2.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419   -3.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024   -5.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090   -4.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262   -5.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328   -4.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500   -4.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3434   -5.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606   -5.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9778   -5.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4844   -4.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7951   -5.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3017   -4.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6123   -5.5998    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
  5  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  0  0  0  0
 12 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  2  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
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 24 37  1  0  0  0  0
 37 38  1  0  0  0  0
 21 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 18 40  1  0  0  0  0
 40 41  1  0  0  0  0
 15 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 13 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
  9 47  1  0  0  0  0
 47 48  1  0  0  0  0
  5 48  1  0  0  0  0
M  END

     RDKit          3D

108115  0  0  0  0  0  0  0  0999 V2000
   -9.9677    0.5003   -1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5591    0.4354   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3738    1.2344    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4135   -0.3186    0.1425 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3713    0.5572    0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0231    1.7705   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1999    1.5351   -1.2235 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8592    2.1289   -2.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7976    0.1415   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3519   -1.0018   -1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7801   -1.2885   -0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2289   -1.9967   -1.0406 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4993   -1.7364    0.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473   -1.4763    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4440   -1.6514   -1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0846   -1.3926   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542   -0.9815    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517   -0.7991    1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262   -1.0605    1.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891   -0.8714    2.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696   -0.1289    2.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695    0.3289    2.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201    0.2037    1.1525 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0264   -0.9349    0.3211 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3179   -2.2858    1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7810   -1.0756   -0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509   -0.9294   -0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    0.3056    0.0337 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2674    1.4714   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996    0.2993    0.3935 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0270   -0.1165   -0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4026   -0.3557   -0.0728 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3058   -1.6672    0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4267   -0.5476   -1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4702    0.1475   -1.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2522   -1.5349   -2.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2002   -1.7544   -3.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8464    0.6962    0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8123    1.2516    1.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5272    1.6113    1.0146 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9267    2.6598    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703    2.1556    2.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1377    1.7888    1.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047    0.3627    1.3582 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4382   -0.5416    2.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0987   -2.0711   -2.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4686   -1.6526   -2.3110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5613   -0.1416   -2.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5365    0.0118   -2.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8538    1.1138   -1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4684    2.2771    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4083    0.7952    0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0316    1.0823    1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7810   -0.9566    1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4742   -0.0393    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7645    0.8882    1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9446    2.3397   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5103    2.4809    0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2443    2.1307   -1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0724    2.4352   -3.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5501    1.3990   -2.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3472    3.0668   -2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7755   -2.3450   -0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3889   -1.3957   -1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6405   -3.0259   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5244   -1.5237   -1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -1.5263    3.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3397   -1.1989    2.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2025    0.1810    2.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611   -0.0439    3.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0467    0.7957    3.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    1.1467    0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264   -3.0318    0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2315   -2.2094    2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533   -2.7316    0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4931   -0.3982   -1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093   -2.1086   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945   -0.8393   -1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064   -1.8514   -0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    1.3888   -1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039    1.3153   -1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424    2.4576   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073   -0.4565    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7179   -1.1451   -1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    0.4974   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0796   -1.4414    1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5024   -2.3163    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2834   -2.1921    0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7156   -2.1105   -4.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8765   -2.5748   -2.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8033   -0.8469   -3.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3981    1.4710    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6364    0.2295    1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5937    0.5622    2.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1589    2.2024    2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0175    2.9547    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4019    3.6293    0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7624    2.4295   -1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6137    3.2854    1.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    1.9640    3.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141    1.7946    2.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021    2.5306    1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978   -0.0823    2.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497   -1.5350    2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -0.6487    3.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 84  1  0
 31 85  1  0
M  END


  Mrv1533004201502002D          

 48 55  0  0  0  0            999 V2000
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   -2.2288   -2.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222   -3.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9050   -3.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944   -2.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -4.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188   -4.0433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254   -4.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -5.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457   -5.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9462   -5.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482   -4.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510   -4.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758   -4.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017   -4.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4326   -5.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958   -5.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106   -6.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4204   -3.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436   -2.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419   -3.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024   -5.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090   -4.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262   -5.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328   -4.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500   -4.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3434   -5.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606   -5.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9778   -5.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4844   -4.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7951   -5.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3017   -4.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6123   -5.5998    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
  5  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  0  0  0  0
 12 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  2  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
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 24 37  1  0  0  0  0
 37 38  1  0  0  0  0
 21 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 18 40  1  0  0  0  0
 40 41  1  0  0  0  0
 15 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 13 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
  9 47  1  0  0  0  0
 47 48  1  0  0  0  0
  5 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0169334

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1(C)CCC2(C)CCC3(C)C4C=CC5=C(C)C6=C(OC7CC8=C(CC(CCC8C)C(C)=C)C7O6)C=C5C4(C)CCC3(C)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H60O4/c1-25(2)28-12-11-26(3)30-22-33-38(31(30)21-28)48-37-27(4)29-13-14-35-42(7,32(29)23-34(37)47-33)18-20-44(9)36-24-41(6,39(45)46-10)16-15-40(36,5)17-19-43(35,44)8/h13-14,23,26,28,33,35-36,38H,1,11-12,15-22,24H2,2-10H3

> <INCHI_KEY>
ITLXHOVSLXBNMU-UHFFFAOYSA-N

> <FORMULA>
C44H60O4

> <MOLECULAR_WEIGHT>
652.96

> <EXACT_MASS>
652.449160412

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
80.41228375936757

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2,5,8,11,14,19,28-heptamethyl-25-(prop-1-en-2-yl)-21,32-dioxaoctacyclo[16.16.0.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0²⁰,³³.0²²,³¹.0²³,²⁹]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylate

> <ALOGPS_LOGP>
8.96

> <JCHEM_LOGP>
10.374591345000004

> <ALOGPS_LOGS>
-7.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.642828803034215

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
194.59089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2,5,8,11,14,19,28-heptamethyl-25-(prop-1-en-2-yl)-21,32-dioxaoctacyclo[16.16.0.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0²⁰,³³.0²²,³¹.0²³,²⁹]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0     -14.781 -13.643   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -13.420 -12.923   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -13.363 -11.384   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -14.667 -10.566   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -12.002 -10.664   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.529 -12.130   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.947  -9.449   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.368  -8.022   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.842  -7.811   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -11.788  -6.595   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.262  -6.384   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.737  -6.173   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.791  -7.388   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.211  -5.962   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.266  -7.177   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.686  -5.750   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.160  -5.539   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.215  -6.755   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.689  -6.543   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.110  -5.117   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.744  -7.759   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.782  -7.548   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.727  -8.763   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.148 -10.190   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.325 -11.182   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.633 -10.369   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.263  -8.874   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.202  -7.653   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.742  -7.625   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.723  -8.812   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.407 -10.319   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.032 -11.012   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.060 -12.552   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.385  -6.226   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.495  -4.969   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.918  -6.083   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.378 -10.401   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.324  -9.185   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.849  -9.397   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.795  -8.181   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.320  -8.392   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.374  -9.608   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.900  -9.819   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.425 -10.030   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.371  -8.815   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.951 -10.242   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.896  -9.026   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -10.476 -10.453   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    7   48                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   47                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   45                                             
CONECT   14   13                                                            
CONECT   15   13   16   41                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   40                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   38                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25   37                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   23   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   26   33                                                  
CONECT   33   32                                                            
CONECT   34   29   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   24   38                                                       
CONECT   38   37   21   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   18   41                                                  
CONECT   41   40   15   42   43                                             
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   13   46   47                                             
CONECT   46   45                                                            
CONECT   47   45    9   48                                                  
CONECT   48   47    5                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  110    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2,5,8,11,14,19,28-heptamethyl-25-(prop-1-en-2-yl)-21,32-dioxaoctacyclo[16.16.0.0,.0,.0,.0,.0,.0,]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylic acid	Generator
Methyl 2,5,8,11,14,19,28-heptamethyl-25-(prop-1-en-2-yl)-21,32-dioxaoctacyclo[16.16.0.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0²⁰,³³.0²²,³¹.0²³,²⁹]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylic acid	Generator

Chemical Formula

C₄₄H₆₀O₄

Average Mass

652.9600 Da

Monoisotopic Mass

652.44916 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C1(C)CCC2(C)CCC3(C)C4C=CC5=C(C)C6=C(OC7CC8=C(CC(CCC8C)C(C)=C)C7O6)C=C5C4(C)CCC3(C)C2C1

InChI Identifier

InChI=1S/C44H60O4/c1-25(2)28-12-11-26(3)30-22-33-38(31(30)21-28)48-37-27(4)29-13-14-35-42(7,32(29)23-34(37)47-33)18-20-44(9)36-24-41(6,39(45)46-10)16-15-40(36,5)17-19-43(35,44)8/h13-14,23,26,28,33,35-36,38H,1,11-12,15-22,24H2,2-10H3

InChI Key

ITLXHOVSLXBNMU-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 phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

Phenanthrene
Naphthalene
Alkyl aryl ether
Para-dioxin
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
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
logP	8.96	ALOGPS
logP	10.37	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	194.59 m³·mol⁻¹	ChemAxon
Polarizability	80.41 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

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 2,5,8,11,14,19,28-heptamethyl-25-(prop-1-en-2-yl)-21,32-dioxaoctacyclo[16.16.0.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0²⁰,³³.0²²,³¹.0²³,²⁹]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylate (NP0169334)

MOL for NP0169334 (methyl 2,5,8,11,14,19,28-heptamethyl-25-(prop-1-en-2-yl)-21,32-dioxaoctacyclo[16.16.0.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0²⁰,³³.0²²,³¹.0²³,²⁹]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylate)

3D MOL for NP0169334 (methyl 2,5,8,11,14,19,28-heptamethyl-25-(prop-1-en-2-yl)-21,32-dioxaoctacyclo[16.16.0.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0²⁰,³³.0²²,³¹.0²³,²⁹]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylate)

3D SDF for NP0169334 (methyl 2,5,8,11,14,19,28-heptamethyl-25-(prop-1-en-2-yl)-21,32-dioxaoctacyclo[16.16.0.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0²⁰,³³.0²²,³¹.0²³,²⁹]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylate)

3D-SDF for NP0169334 (methyl 2,5,8,11,14,19,28-heptamethyl-25-(prop-1-en-2-yl)-21,32-dioxaoctacyclo[16.16.0.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0²⁰,³³.0²²,³¹.0²³,²⁹]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylate)

PDB for NP0169334 (methyl 2,5,8,11,14,19,28-heptamethyl-25-(prop-1-en-2-yl)-21,32-dioxaoctacyclo[16.16.0.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0²⁰,³³.0²²,³¹.0²³,²⁹]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylate)

3D PDB for NP0169334 (methyl 2,5,8,11,14,19,28-heptamethyl-25-(prop-1-en-2-yl)-21,32-dioxaoctacyclo[16.16.0.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0²⁰,³³.0²²,³¹.0²³,²⁹]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylate)

SMILES for NP0169334 (methyl 2,5,8,11,14,19,28-heptamethyl-25-(prop-1-en-2-yl)-21,32-dioxaoctacyclo[16.16.0.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0²⁰,³³.0²²,³¹.0²³,²⁹]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylate)

INCHI for NP0169334 (methyl 2,5,8,11,14,19,28-heptamethyl-25-(prop-1-en-2-yl)-21,32-dioxaoctacyclo[16.16.0.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0²⁰,³³.0²²,³¹.0²³,²⁹]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylate)

Structure for NP0169334 (methyl 2,5,8,11,14,19,28-heptamethyl-25-(prop-1-en-2-yl)-21,32-dioxaoctacyclo[16.16.0.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0²⁰,³³.0²²,³¹.0²³,²⁹]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylate)

3D Structure for NP0169334 (methyl 2,5,8,11,14,19,28-heptamethyl-25-(prop-1-en-2-yl)-21,32-dioxaoctacyclo[16.16.0.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0²⁰,³³.0²²,³¹.0²³,²⁹]tetratriaconta-1(34),16,18,20(33),23(29)-pentaene-8-carboxylate)