NP-MRD: Showing NP-Card for 9,33-dihydroxy-10-methoxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1⁴,⁸.0²,¹⁶.0⁵,⁷.0¹⁰,¹⁴.0¹⁶,³⁹.0³³,³⁷.0³⁴,³⁶.0¹⁵,⁴⁰]tetraconta-3,13,15(40),19(39),28-pentaene-12,18,22,25,30-pentone (NP0251399)

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Record Information

Version

2.0

Created at

2022-09-07 14:35:16 UTC

Updated at

2022-09-07 14:35:16 UTC

NP-MRD ID

NP0251399

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9,33-dihydroxy-10-methoxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1⁴,⁸.0²,¹⁶.0⁵,⁷.0¹⁰,¹⁴.0¹⁶,³⁹.0³³,³⁷.0³⁴,³⁶.0¹⁵,⁴⁰]tetraconta-3,13,15(40),19(39),28-pentaene-12,18,22,25,30-pentone

Description

9,33-Dihydroxy-10-methoxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1⁴,⁸.0²,¹⁶.0⁵,⁷.0¹⁰,¹⁴.0¹⁶,³⁹.0³³,³⁷.0³⁴,³⁶.0¹⁵,⁴⁰]Tetraconta-3,13,15(40),19(39),28-pentaene-12,18,22,25,30-pentone belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 9,33-dihydroxy-10-methoxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1⁴,⁸.0²,¹⁶.0⁵,⁷.0¹⁰,¹⁴.0¹⁶,³⁹.0³³,³⁷.0³⁴,³⁶.0¹⁵,⁴⁰]tetraconta-3,13,15(40),19(39),28-pentaene-12,18,22,25,30-pentone is found in Chloranthus multistachys. 9,33-Dihydroxy-10-methoxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1⁴,⁸.0²,¹⁶.0⁵,⁷.0¹⁰,¹⁴.0¹⁶,³⁹.0³³,³⁷.0³⁴,³⁶.0¹⁵,⁴⁰]Tetraconta-3,13,15(40),19(39),28-pentaene-12,18,22,25,30-pentone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241503112D          

 53 62  0  0  0  0            999 V2000
    4.7376    2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050    1.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8146    1.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6232    1.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    0.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2914    0.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9507    0.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403    0.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8567    0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5096    0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8571   -0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3829   -1.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5611   -1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0869   -1.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8965   -2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2712   -2.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2844   -3.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634   -3.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541   -2.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840   -3.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1323   -2.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848   -1.6661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4888   -2.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155   -0.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938   -0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4463   -0.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9205    0.6517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488    1.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472    2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690    2.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165    1.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423    0.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382    1.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858    0.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075    0.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5550   -0.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0808   -1.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283   -1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2136   -0.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5371    0.2407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9153    0.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7310    1.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898   -0.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6761   -0.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4566   -0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8348    0.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9838    0.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5981    1.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6363    1.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1105    2.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934   -0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  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  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  4  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  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  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 14 40  1  0  0  0  0
 19 40  1  0  0  0  0
 38 41  1  0  0  0  0
  9 41  1  0  0  0  0
 13 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  2  0  0  0  0
 25 45  1  0  0  0  0
 11 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 10 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
  3 51  1  0  0  0  0
 51 52  1  0  0  0  0
  7 53  1  0  0  0  0
M  END

     RDKit          3D

 95104  0  0  0  0  0  0  0  0999 V2000
   -5.4706    1.8478    1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5356    0.8942    0.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9151    1.2214   -0.8129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4932    2.3867   -1.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5009    3.3531   -1.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6511    4.5338   -1.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190    2.7794   -0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049    3.4221   -0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4699    1.5380   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001    0.4618   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605   -0.6988   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4490   -1.9762   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238   -1.9245    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173   -0.7199    1.4733 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2159   -0.8912    1.8872 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5693   -0.2630    3.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350   -0.6963    0.7891 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7397    0.3862   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2147    1.1472    0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365    2.2178    1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    3.0849    1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729    2.7755    1.9852 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753    3.2058    1.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3806    2.9299    2.7614 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015    3.9592    0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5265    3.0760   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372    1.7351   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9172    1.6366    0.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2512    0.6396   -0.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644    0.1159   -1.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498   -0.9800   -1.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0376   -2.2120   -1.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2522   -2.8144   -0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881   -3.1096   -1.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6142   -2.7924   -1.8448 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6931   -1.9588    0.2560 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1076   -2.0536    0.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562   -3.0366    1.2038 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6959   -2.8953    2.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565   -2.3956    2.2286 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0704    2.4648    2.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845    3.4071    3.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9320    1.4166    2.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460    0.6610    0.8781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0290   -2.9530   -1.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2329   -3.6247   -1.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4560   -2.2687   -1.1158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9398   -0.9666   -1.6968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3209   -1.1330   -3.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0178    0.0581   -1.7603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2488   -0.6131   -1.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691    2.1213    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0860    2.8376   -1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6854    4.0711    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9736    4.2086   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125   -2.9313    1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828   -0.7465    2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852    0.0897    3.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    0.5467    3.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9682   -0.9991    3.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0954   -0.1661    1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862    0.0093   -1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414    1.0687   -0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9194    4.1619    1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6234    3.0039    0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496    4.6675    0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818    4.5571    0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3948    3.5547   -0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7173    3.0569   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416   -0.1675   -2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4364    0.9389   -2.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994   -0.6812   -2.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0645   -2.8839    0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4249   -3.8503   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1635   -2.2522   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537   -3.1756   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286   -1.5766   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -1.4098    1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669   -4.0391    0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577   -3.8431    3.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616   -2.2556    2.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455   -2.8424    2.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4609   -2.8248   -2.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5397   -4.3671   -0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5189   -4.0827   -2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8452   -1.9949   -0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6871   -2.0590   -3.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2165   -1.0365   -3.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6720   -0.2973   -3.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0819    0.4781   -2.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4507   -0.7359   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
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 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 42  1  0
 42 41  1  0
 41 40  1  0
 40 38  1  0
 38 39  1  6
 38 37  1  0
 37 36  1  0
 36 34  1  0
 34 35  2  0
 34 32  1  0
 32 33  1  0
 32 31  2  0
 31 30  1  0
 30 29  1  0
 29 27  1  0
 27 28  2  0
 27 26  1  0
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 25 23  1  0
 23 24  2  0
 23 22  1  0
 22 21  1  0
 21 20  1  0
 20 19  2  0
 19 18  1  0
 18 17  1  0
 19 46  1  0
 46 45  1  1
 45 43  1  0
 43 44  2  0
 12 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  6
 50 52  1  0
 52 53  1  0
  9  3  1  0
 46 10  1  0
 49 47  1  0
 52  3  1  0
 50 11  1  0
 46 14  1  0
 17 15  1  0
 40 42  1  0
 17 38  1  0
 43 20  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  8 57  1  0
  8 58  1  0
  8 59  1  0
 13 60  1  0
 14 61  1  1
 16 62  1  0
 16 63  1  0
 16 64  1  0
 42 86  1  1
 41 84  1  0
 41 85  1  0
 40 83  1  6
 39 82  1  0
 37 80  1  0
 37 81  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 31 76  1  0
 30 74  1  0
 30 75  1  0
 26 72  1  0
 26 73  1  0
 25 70  1  0
 25 71  1  0
 21 68  1  0
 21 69  1  0
 18 66  1  0
 18 67  1  0
 17 65  1  1
 47 87  1  6
 48 88  1  0
 48 89  1  0
 49 90  1  1
 51 91  1  0
 51 92  1  0
 51 93  1  0
 52 94  1  6
 53 95  1  0
M  END


  Mrv1533004241503112D          

 53 62  0  0  0  0            999 V2000
    4.7376    2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050    1.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8146    1.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6232    1.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    0.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2914    0.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9507    0.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403    0.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8567    0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5096    0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8571   -0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3829   -1.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5611   -1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0869   -1.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8965   -2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2712   -2.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2844   -3.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634   -3.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541   -2.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840   -3.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1323   -2.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848   -1.6661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4888   -2.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155   -0.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938   -0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4463   -0.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9205    0.6517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488    1.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472    2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690    2.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165    1.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423    0.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382    1.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858    0.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075    0.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5550   -0.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0808   -1.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283   -1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2136   -0.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5371    0.2407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9153    0.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7310    1.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898   -0.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6761   -0.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4566   -0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8348    0.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9838    0.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5981    1.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6363    1.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1105    2.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934   -0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  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  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  4  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  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  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 14 40  1  0  0  0  0
 19 40  1  0  0  0  0
 38 41  1  0  0  0  0
  9 41  1  0  0  0  0
 13 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  2  0  0  0  0
 25 45  1  0  0  0  0
 11 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 10 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
  3 51  1  0  0  0  0
 51 52  1  0  0  0  0
  7 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0251399

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC12OC(=O)C(C)=C1C1=C3C(=CC4C5(C)C6CC6C6(O)COC(=O)C(C)=CCOC(=O)CCC(=O)OCC7=C(CC56)C14OC7=O)C1CC1C3(C)C2O

> <INCHI_IDENTIFIER>
InChI=1S/C40H42O13/c1-16-8-9-49-27(41)6-7-28(42)50-14-20-22-13-25-36(3,23-12-24(23)38(25,47)15-51-32(16)43)26-11-19-18-10-21(18)37(4)30(19)31(39(22,26)52-34(20)45)29-17(2)33(44)53-40(29,48-5)35(37)46/h8,11,18,21,23-26,35,46-47H,6-7,9-10,12-15H2,1-5H3

> <INCHI_KEY>
ALTFXWRVZKSLAE-UHFFFAOYSA-N

> <FORMULA>
C40H42O13

> <MOLECULAR_WEIGHT>
730.763

> <EXACT_MASS>
730.262541412

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
73.99898604382383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9,33-dihydroxy-10-methoxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1⁴,⁸.0²,¹⁶.0⁵,⁷.0¹⁰,¹⁴.0¹⁶,³⁹.0³³,³⁷.0³⁴,³⁶.0¹⁵,⁴⁰]tetraconta-3,13,15(40),19(39),28-pentaene-12,18,22,25,30-pentone

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
1.6889089059999978

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.595595620406659

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.63168539020911

> <JCHEM_PKA_STRONGEST_BASIC>
-3.438247009916159

> <JCHEM_POLAR_SURFACE_AREA>
181.18999999999997

> <JCHEM_REFRACTIVITY>
182.44360000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9,33-dihydroxy-10-methoxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1⁴,⁸.0²,¹⁶.0⁵,⁷.0¹⁰,¹⁴.0¹⁶,³⁹.0³³,³⁷.0³⁴,³⁶.0¹⁵,⁴⁰]tetraconta-3,13,15(40),19(39),28-pentaene-12,18,22,25,30-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       8.843   4.703   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.343   3.246   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.854   2.950   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      12.363   2.283   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.350   0.957   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.611   0.072   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.108   0.496   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.969   1.690   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.877  -0.025   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.151   0.156   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.800  -1.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.915  -2.501   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.381  -2.364   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.496  -3.624   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.007  -3.920   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.840  -5.125   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.864  -6.665   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.518  -5.916   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.381  -4.643   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.690  -6.020   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.847  -4.507   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.198  -3.110   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.664  -2.974   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.779  -4.234   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.016  -1.577   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.482  -1.440   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.833  -0.044   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.718   1.217   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.070   2.613   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.464   2.750   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.955   3.873   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.489   3.737   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.137   2.340   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.252   1.080   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.671   2.204   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.320   0.807   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.854   0.670   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.503  -0.726   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.617  -1.987   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.266  -3.383   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.732  -0.967   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.336   0.449   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.175   1.461   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.831   2.962   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.901  -0.317   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.329  -1.055   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.786  -0.556   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.625   0.456   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.036   1.416   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.183   2.444   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.388   2.813   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      13.273   4.073   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      10.441  -1.014   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8   51                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   53                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10   41                                                  
CONECT   10    9   11   49                                                  
CONECT   11   10   12   46                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   41                                                  
CONECT   14   13   15   16   40                                             
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16   18                                                       
CONECT   18   17   16   19                                                  
CONECT   19   18   20   21   40                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   45                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   43                                                  
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39   14   19                                                  
CONECT   41   38    9   13   42                                             
CONECT   42   41   43                                                       
CONECT   43   42   37   44                                                  
CONECT   44   43                                                            
CONECT   45   25                                                            
CONECT   46   11   47   48                                                  
CONECT   47   46   48                                                       
CONECT   48   47   46   49                                                  
CONECT   49   48   10   50   51                                             
CONECT   50   49                                                            
CONECT   51   49    3   52                                                  
CONECT   52   51                                                            
CONECT   53    7                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₂O₁₃

Average Mass

730.7630 Da

Monoisotopic Mass

730.26254 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC12OC(=O)C(C)=C1C1=C3C(=CC4C5(C)C6CC6C6(O)COC(=O)C(C)=CCOC(=O)CCC(=O)OCC7=C(CC56)C14OC7=O)C1CC1C3(C)C2O

InChI Identifier

InChI=1S/C40H42O13/c1-16-8-9-49-27(41)6-7-28(42)50-14-20-22-13-25-36(3,23-12-24(23)38(25,47)15-51-32(16)43)26-11-19-18-10-21(18)37(4)30(19)31(39(22,26)52-34(20)45)29-17(2)33(44)53-40(29,48-5)35(37)46/h8,11,18,21,23-26,35,46-47H,6-7,9-10,12-15H2,1-5H3

InChI Key

ALTFXWRVZKSLAE-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
Chloranthus multistachys	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Pentacarboxylic acid or derivatives
Naphthofuran
Ketal
2-furanone
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Lactone
Secondary alcohol
Oxacycle
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
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	2.25	ALOGPS
logP	1.69	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.63	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	181.19 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	182.44 m³·mol⁻¹	ChemAxon
Polarizability	74 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75214755

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9,33-dihydroxy-10-methoxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1⁴,⁸.0²,¹⁶.0⁵,⁷.0¹⁰,¹⁴.0¹⁶,³⁹.0³³,³⁷.0³⁴,³⁶.0¹⁵,⁴⁰]tetraconta-3,13,15(40),19(39),28-pentaene-12,18,22,25,30-pentone (NP0251399)

MOL for NP0251399 (9,33-dihydroxy-10-methoxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1⁴,⁸.0²,¹⁶.0⁵,⁷.0¹⁰,¹⁴.0¹⁶,³⁹.0³³,³⁷.0³⁴,³⁶.0¹⁵,⁴⁰]tetraconta-3,13,15(40),19(39),28-pentaene-12,18,22,25,30-pentone)

3D MOL for NP0251399 (9,33-dihydroxy-10-methoxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1⁴,⁸.0²,¹⁶.0⁵,⁷.0¹⁰,¹⁴.0¹⁶,³⁹.0³³,³⁷.0³⁴,³⁶.0¹⁵,⁴⁰]tetraconta-3,13,15(40),19(39),28-pentaene-12,18,22,25,30-pentone)

3D SDF for NP0251399 (9,33-dihydroxy-10-methoxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1⁴,⁸.0²,¹⁶.0⁵,⁷.0¹⁰,¹⁴.0¹⁶,³⁹.0³³,³⁷.0³⁴,³⁶.0¹⁵,⁴⁰]tetraconta-3,13,15(40),19(39),28-pentaene-12,18,22,25,30-pentone)

3D-SDF for NP0251399 (9,33-dihydroxy-10-methoxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1⁴,⁸.0²,¹⁶.0⁵,⁷.0¹⁰,¹⁴.0¹⁶,³⁹.0³³,³⁷.0³⁴,³⁶.0¹⁵,⁴⁰]tetraconta-3,13,15(40),19(39),28-pentaene-12,18,22,25,30-pentone)

PDB for NP0251399 (9,33-dihydroxy-10-methoxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1⁴,⁸.0²,¹⁶.0⁵,⁷.0¹⁰,¹⁴.0¹⁶,³⁹.0³³,³⁷.0³⁴,³⁶.0¹⁵,⁴⁰]tetraconta-3,13,15(40),19(39),28-pentaene-12,18,22,25,30-pentone)

3D PDB for NP0251399 (9,33-dihydroxy-10-methoxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1⁴,⁸.0²,¹⁶.0⁵,⁷.0¹⁰,¹⁴.0¹⁶,³⁹.0³³,³⁷.0³⁴,³⁶.0¹⁵,⁴⁰]tetraconta-3,13,15(40),19(39),28-pentaene-12,18,22,25,30-pentone)

SMILES for NP0251399 (9,33-dihydroxy-10-methoxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1⁴,⁸.0²,¹⁶.0⁵,⁷.0¹⁰,¹⁴.0¹⁶,³⁹.0³³,³⁷.0³⁴,³⁶.0¹⁵,⁴⁰]tetraconta-3,13,15(40),19(39),28-pentaene-12,18,22,25,30-pentone)

INCHI for NP0251399 (9,33-dihydroxy-10-methoxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1⁴,⁸.0²,¹⁶.0⁵,⁷.0¹⁰,¹⁴.0¹⁶,³⁹.0³³,³⁷.0³⁴,³⁶.0¹⁵,⁴⁰]tetraconta-3,13,15(40),19(39),28-pentaene-12,18,22,25,30-pentone)

Structure for NP0251399 (9,33-dihydroxy-10-methoxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1⁴,⁸.0²,¹⁶.0⁵,⁷.0¹⁰,¹⁴.0¹⁶,³⁹.0³³,³⁷.0³⁴,³⁶.0¹⁵,⁴⁰]tetraconta-3,13,15(40),19(39),28-pentaene-12,18,22,25,30-pentone)

3D Structure for NP0251399 (9,33-dihydroxy-10-methoxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1⁴,⁸.0²,¹⁶.0⁵,⁷.0¹⁰,¹⁴.0¹⁶,³⁹.0³³,³⁷.0³⁴,³⁶.0¹⁵,⁴⁰]tetraconta-3,13,15(40),19(39),28-pentaene-12,18,22,25,30-pentone)