NP-MRD: Showing NP-Card for 4,9,33-trihydroxy-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-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone (NP0281691)

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Record Information

Version

2.0

Created at

2022-09-09 08:11:36 UTC

Updated at

2022-09-09 08:11:36 UTC

NP-MRD ID

NP0281691

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,9,33-trihydroxy-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-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone

Description

4,9,33-Trihydroxy-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-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 4,9,33-Trihydroxy-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-13,15(40),19(39),28-tetraene-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


  Mrv1533004241509522D          

 54 63  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
    5.7682    0.0411    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
    7.2809   -1.3724    0.0000 O   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  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 15 41  1  0  0  0  0
 20 41  1  0  0  0  0
 39 42  1  0  0  0  0
  9 42  1  0  0  0  0
 14 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  2  0  0  0  0
 26 46  1  0  0  0  0
 11 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 10 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
  3 52  1  0  0  0  0
 52 53  1  0  0  0  0
  7 54  1  0  0  0  0
M  END

     RDKit          3D

 98107  0  0  0  0  0  0  0  0999 V2000
   -5.5402   -0.2934    1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5428    0.9722    1.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5582    1.8702    0.5949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0704    3.0089    1.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3456    3.2274    2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5650    4.0541    3.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1652    2.3180    2.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180    2.1718    3.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826    1.5969    1.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2446    0.7320    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5701    0.3617   -0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364   -0.9350   -1.1431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3256   -0.8622   -2.2135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8245   -1.8231    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015   -1.2661    1.2743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0082   -1.9889    1.8130 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1244   -1.7171    3.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118   -1.4874    1.1571 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9576   -0.8463   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1446    0.3041    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352    1.5731   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929    2.1283   -1.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237    3.5370   -1.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    4.2917   -1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7454    5.3632   -0.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1873    3.8312   -1.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    3.2663   -0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2488    2.6508   -0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0842    3.3853   -1.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5968    1.3386   -0.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4875   -1.0470   -0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3802   -2.6570   -2.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815   -2.3651   -2.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6205   -3.2593   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472   -2.6325    1.1233 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4711   -2.1470    1.6763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6061   -3.5232    2.1218 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6530   -4.5530    2.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1623   -3.3950    1.4595 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0267    2.1991    1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0649    3.3835    1.5835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3009    1.0098    2.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289    0.2388    1.1884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5093   -1.2089   -1.7519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1164   -1.0700   -2.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176    0.1150   -2.5575 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4539    1.0730   -1.4973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6453    2.3238   -1.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6573    1.6395   -0.8165 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.9329   -0.5628    0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6166   -0.8856    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4512    2.9292    3.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129    1.1475    3.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828    2.4646    4.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405   -1.5874   -2.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8700   -2.2364    0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365   -2.7513   -0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9782   -1.3858    2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976   -0.9804    3.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439   -1.1587    3.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994   -2.5879    3.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474   -0.6474    1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564   -0.4369   -0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322   -1.5699   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2463    1.6684   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937    1.8504   -1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169    3.1592   -2.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    4.7331   -1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3947    2.5900    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2271    4.1581    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1692    0.1368    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0287    0.3668   -1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070   -1.2253   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1507   -1.4730   -0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2493   -1.0615   -3.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7378   -1.6614   -3.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240    0.2730   -3.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9705    1.9537   -2.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263    3.1191   -2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471    2.6611   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5193    0.9974   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3660    2.6914   -2.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  9 10  1  0
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 12 13  1  6
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 12 48  1  0
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 50 51  1  0
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 53 54  1  0
  9  3  1  0
 47 10  1  0
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 53  3  1  0
 51 11  1  0
 47 15  1  0
 18 16  1  0
 41 43  1  0
 18 39  1  0
 44 21  1  0
  1 55  1  0
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 13 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  1
 17 65  1  0
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 43 89  1  6
 42 87  1  0
 42 88  1  0
 41 86  1  1
 40 85  1  0
 38 83  1  0
 38 84  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 32 79  1  0
 31 77  1  0
 31 78  1  0
 27 75  1  0
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 26 73  1  0
 26 74  1  0
 22 71  1  0
 22 72  1  0
 19 69  1  0
 19 70  1  0
 18 68  1  1
 48 90  1  1
 49 91  1  0
 49 92  1  0
 50 93  1  6
 52 94  1  0
 52 95  1  0
 52 96  1  0
 53 97  1  1
 54 98  1  0
M  END


  Mrv1533004241509522D          

 54 63  0  0  0  0            999 V2000
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    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
    5.7682    0.0411    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
    7.2809   -1.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 15 41  1  0  0  0  0
 20 41  1  0  0  0  0
 39 42  1  0  0  0  0
  9 42  1  0  0  0  0
 14 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  2  0  0  0  0
 26 46  1  0  0  0  0
 11 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 10 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
  3 52  1  0  0  0  0
 52 53  1  0  0  0  0
  7 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0281691

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H44O14/c1-16-8-9-50-26(41)6-7-27(42)51-14-18-19-12-24-35(3,20-10-23(20)38(24,48)15-52-31(16)43)25-13-37(47)22-11-21(22)36(4)30(37)29(39(19,25)53-33(18)45)28-17(2)32(44)54-40(28,49-5)34(36)46/h8,20-25,34,46-48H,6-7,9-15H2,1-5H3

> <INCHI_KEY>
NASSYBOEZYWDCR-UHFFFAOYSA-N

> <FORMULA>
C40H44O14

> <MOLECULAR_WEIGHT>
748.778

> <EXACT_MASS>
748.273106097

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
75.49264488850069

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,9,33-trihydroxy-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-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.0131423523333316

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.449169509589893

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.61470510966652

> <JCHEM_PKA_STRONGEST_BASIC>
-3.275105979729667

> <JCHEM_POLAR_SURFACE_AREA>
201.42

> <JCHEM_REFRACTIVITY>
183.04470000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,9,33-trihydroxy-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-13,15(40),19(39),28-tetraene-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      10.638  -0.020   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  O   UNK     0      13.591  -2.562   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.915  -2.501   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.381  -2.364   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.496  -3.624   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.007  -3.920   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.840  -5.125   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.864  -6.665   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.518  -5.916   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.381  -4.643   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.690  -6.020   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.847  -4.507   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.198  -3.110   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.664  -2.974   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.779  -4.234   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.016  -1.577   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.482  -1.440   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.833  -0.044   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.718   1.217   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.070   2.613   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.464   2.750   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.955   3.873   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.489   3.737   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.137   2.340   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.252   1.080   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.671   2.204   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.320   0.807   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.854   0.670   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.503  -0.726   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.617  -1.987   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.266  -3.383   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.732  -0.967   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      10.336   0.449   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       9.175   1.461   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.831   2.962   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.901  -0.317   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.329  -1.055   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.786  -0.556   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.625   0.456   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.036   1.416   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.183   2.444   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.388   2.813   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      13.273   4.073   0.000  0.00  0.00           O+0
HETATM   54  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   52                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   54                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10   42                                                  
CONECT   10    9   11   50                                                  
CONECT   11   10   12   13   47                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   42                                                  
CONECT   15   14   16   17   41                                             
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17   19                                                       
CONECT   19   18   17   20                                                  
CONECT   20   19   21   22   41                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   46                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   44                                                  
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40   15   20                                                  
CONECT   42   39    9   14   43                                             
CONECT   43   42   44                                                       
CONECT   44   43   38   45                                                  
CONECT   45   44                                                            
CONECT   46   26                                                            
CONECT   47   11   48   49                                                  
CONECT   48   47   49                                                       
CONECT   49   48   47   50                                                  
CONECT   50   49   10   51   52                                             
CONECT   51   50                                                            
CONECT   52   50    3   53                                                  
CONECT   53   52                                                            
CONECT   54    7                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₄O₁₄

Average Mass

748.7780 Da

Monoisotopic Mass

748.27311 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C40H44O14/c1-16-8-9-50-26(41)6-7-27(42)51-14-18-19-12-24-35(3,20-10-23(20)38(24,48)15-52-31(16)43)25-13-37(47)22-11-21(22)36(4)30(37)29(39(19,25)53-33(18)45)28-17(2)32(44)54-40(28,49-5)34(36)46/h8,20-25,34,46-48H,6-7,9-15H2,1-5H3

InChI Key

NASSYBOEZYWDCR-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 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
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Lactone
Carboxylic acid ester
Polyol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Alcohol
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.49	ALOGPS
logP	1.01	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.61	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	201.42 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	183.04 m³·mol⁻¹	ChemAxon
Polarizability	75.49 Å³	ChemAxon
Number of Rings	10	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

74342462

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,9,33-trihydroxy-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-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone (NP0281691)

MOL for NP0281691 (4,9,33-trihydroxy-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-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone)

3D MOL for NP0281691 (4,9,33-trihydroxy-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-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone)

3D SDF for NP0281691 (4,9,33-trihydroxy-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-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone)

3D-SDF for NP0281691 (4,9,33-trihydroxy-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-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone)

PDB for NP0281691 (4,9,33-trihydroxy-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-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone)

3D PDB for NP0281691 (4,9,33-trihydroxy-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-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone)

SMILES for NP0281691 (4,9,33-trihydroxy-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-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone)

INCHI for NP0281691 (4,9,33-trihydroxy-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-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone)

Structure for NP0281691 (4,9,33-trihydroxy-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-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone)

3D Structure for NP0281691 (4,9,33-trihydroxy-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-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone)