NP-MRD: Showing NP-Card for 22-(acetyloxy)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate (NP0321890)

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Record Information

Version

2.0

Created at

2022-09-12 00:20:24 UTC

Updated at

2022-09-12 00:20:25 UTC

NP-MRD ID

NP0321890

Secondary Accession Numbers

None

Natural Product Identification

Common Name

22-(acetyloxy)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate

Description

22-(Acetyloxy)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]Heptacosan-12-yl benzoate belongs to the class of organic compounds known as rhamnofolane and daphnane diterpenoids. These are diterpenoids with a structure based on one the rhamnofolane or daphnane skeleton. The rhamnofolane and daphnane skeletons are closely related, being formally derived from casbane by two cyclizations (6,10 and 5,14) followed by cleavage of the 1,15 (daphnane) or 2,15 (rhamnofolane) cyclopropane bonds. 22-(acetyloxy)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate is found in Dirca occidentalis. 22-(Acetyloxy)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]Heptacosan-12-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161518192D          

 50 57  0  0  0  0            999 V2000
    5.7846   -0.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808    0.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381   -0.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3536   -1.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4636   -1.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018   -2.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526   -1.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364   -0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150    0.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949    0.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862    0.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339    0.4689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975   -0.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503   -0.1654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9358   -0.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686   -0.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995   -1.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2039   -1.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8604   -1.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3027   -2.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9207   -2.7967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6458   -0.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3217   -1.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7534   -0.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4168   -0.6360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5134    0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2449   -0.1795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411    0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9059    1.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6725   -0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3687    0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1001   -0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1353   -0.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4391   -1.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7077   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3698    0.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8973    1.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5463    0.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0571    0.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1641    0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3595    0.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1908    1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8714    1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287    1.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601    0.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    1.3354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7837    1.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341    2.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    2.1791    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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  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  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 27 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  2 39  1  0  0  0  0
 39 40  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  0  0  0  0
 17 41  1  0  0  0  0
 41 42  1  0  0  0  0
 14 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 16 46  1  0  0  0  0
 46 47  1  0  0  0  0
 14 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
M  END

     RDKit          3D

102109  0  0  0  0  0  0  0  0999 V2000
   -5.6128   -1.7108    1.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4946   -2.3445    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4852   -3.8327    1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225   -1.6718    1.1498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1335   -1.9893    2.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073   -0.8990    1.9742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0605   -1.0943    3.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6086   -0.7507    0.5334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3628    0.2693   -0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920    0.1735    0.0004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1155   -0.8298   -0.9158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712   -1.9406   -0.1995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1463   -1.9157   -0.2487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6402   -3.2541   -0.0140 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5619   -3.6434    0.4838 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776   -3.4949   -0.8916 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5192   -4.7738   -1.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060   -5.4312   -1.4449 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325   -2.2633   -1.4161 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3378   -2.8236   -1.9862 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072   -1.3568   -0.3765 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3820   -2.3016    0.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7086   -0.5253   -1.1377 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9705   -0.4010   -0.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2058   -0.5899   -1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2125   -0.9809   -2.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3720   -0.3340   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3987    0.8750    0.1430 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.2491    4.8617    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328    4.6120   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338    3.9226   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023    2.5553    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394    1.4438   -0.5418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5991    1.1441   -1.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8682    1.2297   -2.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2247    0.8887   -2.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9451    1.5975   -3.2336 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5023   -2.2709    1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9970   -4.2067    0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3554   -2.2029    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433   -0.8369   -2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7315   -0.4660   -0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0953    0.6164   -2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2857    2.3399    1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7235    0.1313   -2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7985    1.8343   -3.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 51  1  0
  1 52  1  0
M  END


  Mrv1533004161518192D          

 50 57  0  0  0  0            999 V2000
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    2.2340    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2039   -1.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8604   -1.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3027   -2.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9207   -2.7967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6458   -0.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3217   -1.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7534   -0.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4168   -0.6360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5134    0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2449   -0.1795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411    0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9059    1.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6725   -0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3687    0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1001   -0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1353   -0.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4391   -1.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7077   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3698    0.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8973    1.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5463    0.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0571    0.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1641    0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3595    0.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1908    1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8714    1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287    1.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601    0.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    1.3354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7837    1.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341    2.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    2.1791    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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  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  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 27 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  2 39  1  0  0  0  0
 39 40  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  0  0  0  0
 17 41  1  0  0  0  0
 41 42  1  0  0  0  0
 14 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 16 46  1  0  0  0  0
 46 47  1  0  0  0  0
 14 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0321890

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C(OC(=O)C2=CC=CC=C2)C2(O)C3C1C(C)CCCCCCC(OC(C)=O)C14OC5C(C6OC6(CO)C2O)C3(O1)C(C)CC5(O4)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C39H52O11/c1-20(2)35-18-22(4)38-28-31(35)48-39(49-35,50-38)26(45-24(6)41)17-13-8-7-10-14-21(3)27-23(5)30(46-33(42)25-15-11-9-12-16-25)37(44,29(27)38)34(43)36(19-40)32(28)47-36/h9,11-12,15-16,21-23,26-32,34,40,43-44H,1,7-8,10,13-14,17-19H2,2-6H3

> <INCHI_KEY>
LTALCNDICADNAE-UHFFFAOYSA-N

> <FORMULA>
C39H52O11

> <MOLECULAR_WEIGHT>
696.834

> <EXACT_MASS>
696.350962494

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
74.28164337767875

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
22-(acetyloxy)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
5.093016877333334

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.57590970202401

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.289369654644826

> <JCHEM_PKA_STRONGEST_BASIC>
-3.149410969668062

> <JCHEM_POLAR_SURFACE_AREA>
153.51

> <JCHEM_REFRACTIVITY>
177.6964

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
22-(acetyloxy)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      10.798  -1.019   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.671   0.030   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.844  -1.442   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.127  -2.900   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.465  -3.682   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.857  -3.775   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.458  -2.942   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.681  -1.506   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.828   0.160   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.484   0.912   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.161   0.124   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.183   0.875   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.182  -1.416   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.170   1.157   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.201  -0.309   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.480  -0.266   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.035  -0.555   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.652  -1.961   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.847  -3.488   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.073  -2.556   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.898  -3.856   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.185  -5.221   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.539  -1.790   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.801  -2.673   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.740  -0.272   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.978  -1.187   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.158   0.377   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.524  -0.335   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      14.823   0.491   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.758   2.030   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      16.189  -0.221   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.488   0.605   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.854  -0.107   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.919  -1.646   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.620  -2.472   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.254  -1.760   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.890   1.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.875   3.034   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.353   1.845   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.440   0.920   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.773   0.705   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.271   1.503   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.823   2.256   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.093   3.126   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.400   2.755   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.339   1.644   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.157   2.493   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       5.196   3.178   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.797   3.821   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.453   4.068   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   39                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   42   47                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   46                                                  
CONECT   17   16   18   41                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   20                                                       
CONECT   20   19   18   21   23                                             
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27   40                                             
CONECT   26   25                                                            
CONECT   27   25   28   37                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   27   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37    2   40                                                  
CONECT   40   39   25   41                                                  
CONECT   41   40   17   42   43                                             
CONECT   42   41   14                                                       
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   16   47   48                                             
CONECT   47   46   14                                                       
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  114    0
END

View in JSmol

Synonyms

Value	Source
22-(Acetyloxy)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1,.1,.0,.0,.0,]heptacosan-12-yl benzoic acid	Generator
22-(Acetyloxy)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoic acid	Generator

Chemical Formula

C₃₉H₅₂O₁₁

Average Mass

696.8340 Da

Monoisotopic Mass

696.35096 Da

IUPAC Name

22-(acetyloxy)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate

Traditional Name

22-(acetyloxy)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate

CAS Registry Number

Not Available

SMILES

CC1C(OC(=O)C2=CC=CC=C2)C2(O)C3C1C(C)CCCCCCC(OC(C)=O)C14OC5C(C6OC6(CO)C2O)C3(O1)C(C)CC5(O4)C(C)=C

InChI Identifier

InChI=1S/C39H52O11/c1-20(2)35-18-22(4)38-28-31(35)48-39(49-35,50-38)26(45-24(6)41)17-13-8-7-10-14-21(3)27-23(5)30(46-33(42)25-15-11-9-12-16-25)37(44,29(27)38)34(43)36(19-40)32(28)47-36/h9,11-12,15-16,21-23,26-32,34,40,43-44H,1,7-8,10,13-14,17-19H2,2-6H3

InChI Key

LTALCNDICADNAE-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
Dirca occidentalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as rhamnofolane and daphnane diterpenoids. These are diterpenoids with a structure based on one the rhamnofolane or daphnane skeleton. The rhamnofolane and daphnane skeletons are closely related, being formally derived from casbane by two cyclizations (6,10 and 5,14) followed by cleavage of the 1,15 (daphnane) or 2,15 (rhamnofolane) cyclopropane bonds.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Rhamnofolane and daphnane diterpenoids

Alternative Parents

Substituents

Daphnane diterpenoid
Benzoate ester
Benzoic acid or derivatives
Benzoyl
1,3-dioxepane
Carboxylic acid orthoester
Dioxepane
Ortho ester
Benzenoid
Monocyclic benzene moiety
Meta-dioxane
Dicarboxylic acid or derivatives
Tertiary alcohol
Meta-dioxolane
Cyclic alcohol
Orthocarboxylic acid derivative
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Oxirane
Oxacycle
Dialkyl ether
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.68	ALOGPS
logP	5.09	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	12.29	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	153.51 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	177.7 m³·mol⁻¹	ChemAxon
Polarizability	74.28 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	Yes	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

73795851

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 22-(acetyloxy)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate (NP0321890)

MOL for NP0321890 (22-(acetyloxy)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate)

3D MOL for NP0321890 (22-(acetyloxy)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate)

3D SDF for NP0321890 (22-(acetyloxy)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate)

3D-SDF for NP0321890 (22-(acetyloxy)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate)

PDB for NP0321890 (22-(acetyloxy)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate)

3D PDB for NP0321890 (22-(acetyloxy)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate)

SMILES for NP0321890 (22-(acetyloxy)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate)

INCHI for NP0321890 (22-(acetyloxy)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate)

Structure for NP0321890 (22-(acetyloxy)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate)

3D Structure for NP0321890 (22-(acetyloxy)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate)