NP-MRD: Showing NP-Card for 3beta,24-epoxy-2alpha,3alpha,6beta-trihydroxy-D:A-friedooleanan-29-oic ac+ (NP0041757)

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Record Information

Version

2.0

Created at

2021-06-20 23:35:42 UTC

Updated at

2021-06-30 00:16:27 UTC

NP-MRD ID

NP0041757

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3beta,24-epoxy-2alpha,3alpha,6beta-trihydroxy-D:A-friedooleanan-29-oic ac+

Provided By

JEOL Database JEOL Logo

Description

3beta,24-epoxy-2alpha,3alpha,6beta-trihydroxy-D:A-friedooleanan-29-oic ac+ is found in C. vulcanicola and M. jelskii. 3beta,24-epoxy-2alpha,3alpha,6beta-trihydroxy-D:A-friedooleanan-29-oic ac+ was first documented in 2012 (Ardiles, A. E., et al.). Based on a literature review very few articles have been published on methyl (1S,2R,4S,5R,8S,11R,13R,14S,17R,18S,20R,21R,24R)-2,20,21-trihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]Tetracosane-11-carboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101353D          

 87 92  0  0  0  0            999 V2000
    0.6090   -5.2654    2.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7660   -4.5632    2.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699   -3.5497    3.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941   -3.2368    4.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458   -2.8814    2.5570 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5100   -4.0075    2.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9531   -1.8320    3.5593 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2293   -0.4944    3.4661 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2532    0.1395    2.0532 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7432    0.4598    1.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5286    1.5167    2.1264 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0760    1.5848    1.6528 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8121    0.8282    0.3206 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7259    1.4839   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089    0.9703   -0.1153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2102    2.4106   -0.3293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7389    2.4721   -0.3221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1152    3.8261   -0.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4527    1.5088   -1.2971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6286    2.0555   -2.7303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8046    1.4227   -3.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4260    0.6692   -2.2476 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8316    0.6944   -2.4051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9553   -0.8010   -2.3376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5087   -1.5778   -1.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4307   -0.9023   -2.3038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7799    0.0693   -1.2789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1857    0.0606   -1.3110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6556    0.5158   -2.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772   -1.3926   -1.0994 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7974   -1.5162   -0.6841 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1589   -0.7052    0.5969 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2946   -1.3063    1.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -0.8438    0.9535 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2577   -2.2953    1.1338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9546    1.3098   -0.9391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7498    2.5743   -0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3734   -6.0421    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104   -5.7462    3.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484   -4.5897    2.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2474   -4.7742    1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4938   -3.6127    2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122   -4.5078    3.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274   -1.6627    3.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642   -2.2063    4.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061   -0.6051    3.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086    0.1884    4.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1941    1.0941    2.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8260    0.9948    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3591   -0.4392    1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917    2.2615    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5683    1.9094    3.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367    2.6485    1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142    1.2224    2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4007    2.5022   -0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685    1.5729   -0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689    0.9236   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2738    0.6347    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625    3.0694    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8191    2.8665   -1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736    2.2321    0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356    4.3740    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902    1.8576   -3.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147    3.1332   -2.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0176    1.6024   -2.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3176   -1.2539   -3.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4686   -1.3928   -1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455   -1.9342   -2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0695   -0.6901   -3.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401   -0.3511   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777    0.2148   -2.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048    1.5939   -2.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011    0.0498   -3.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8133   -1.9743   -2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976   -1.8982   -0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488   -1.2330   -1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9822   -2.5847   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689   -2.3939    1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725   -1.0997    1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707   -0.9452    2.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893   -0.5306    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2550   -2.2812    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6970   -3.0003    0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0801    0.6299   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7111    3.3319   -1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3847    3.0209    0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8039    2.3284   -0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  1  0  0  0  0
  9 10  1  6  0  0  0
 32 31  1  0  0  0  0
 36 37  1  0  0  0  0
 34  9  1  0  0  0  0
 31 30  1  0  0  0  0
 17 16  1  0  0  0  0
 27 26  1  0  0  0  0
 16 15  1  0  0  0  0
 26 24  1  0  0  0  0
 28 15  1  0  0  0  0
 34 35  1  0  0  0  0
  9  8  1  0  0  0  0
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  5 35  1  0  0  0  0
 19 36  1  0  0  0  0
  5  6  1  0  0  0  0
 22 23  1  6  0  0  0
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 19 20  1  6  0  0  0
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 13 14  1  6  0  0  0
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 32 13  1  0  0  0  0
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M  END

     RDKit          3D

 87 92  0  0  0  0  0  0  0  0999 V2000
    0.6090   -5.2654    2.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7660   -4.5632    2.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699   -3.5497    3.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941   -3.2368    4.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458   -2.8814    2.5570 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5100   -4.0075    2.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9531   -1.8320    3.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293   -0.4944    3.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532    0.1395    2.0532 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7432    0.4598    1.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5286    1.5167    2.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760    1.5848    1.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    0.8282    0.3206 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7259    1.4839   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089    0.9703   -0.1153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2102    2.4106   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389    2.4721   -0.3221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1152    3.8261   -0.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4527    1.5088   -1.2971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6286    2.0555   -2.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8046    1.4227   -3.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4260    0.6692   -2.2476 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8316    0.6944   -2.4051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9553   -0.8010   -2.3376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5087   -1.5778   -1.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4307   -0.9023   -2.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799    0.0693   -1.2789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1857    0.0606   -1.3110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6556    0.5158   -2.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772   -1.3926   -1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974   -1.5162   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2946   -1.3063    1.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7086    0.1884    4.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1941    1.0941    2.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8260    0.9948    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3591   -0.4392    1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917    2.2615    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5683    1.9094    3.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367    2.6485    1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142    1.2224    2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4007    2.5022   -0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685    1.5729   -0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689    0.9236   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2738    0.6347    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625    3.0694    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7356    4.3740    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902    1.8576   -3.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147    3.1332   -2.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0176    1.6024   -2.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3176   -1.2539   -3.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4686   -1.3928   -1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3777    0.2148   -2.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048    1.5939   -2.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011    0.0498   -3.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8133   -1.9743   -2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976   -1.8982   -0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7725   -1.0997    1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1893   -0.5306    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2550   -2.2812    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6970   -3.0003    0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0801    0.6299   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7111    3.3319   -1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3847    3.0209    0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8039    2.3284   -0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  1  0
  9 10  1  6
 32 31  1  0
 36 37  1  0
 34  9  1  0
 31 30  1  0
 17 16  1  0
 27 26  1  0
 16 15  1  0
 26 24  1  0
 28 15  1  0
 34 35  1  0
  9  8  1  0
  8  7  1  0
  7  5  1  0
  5 35  1  0
 19 36  1  0
  5  6  1  0
 22 23  1  6
 15 58  1  1
 36 22  1  0
 19 20  1  6
 27 19  1  0
 28 29  1  6
 13 14  1  6
 32 33  1  1
 24 22  1  0
  5  3  1  1
 32 13  1  0
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 24 25  1  0
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 22 21  1  0
 21 20  1  0
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 10 50  1  0
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 30 74  1  0
 30 75  1  0
 26 68  1  0
 26 69  1  0
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 14 56  1  0
 14 57  1  0
 12 53  1  0
 12 54  1  0
 11 51  1  0
 11 52  1  0
 37 85  1  0
 37 86  1  0
 37 87  1  0
  8 46  1  0
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  7 44  1  0
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 29 71  1  0
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  1 38  1  0
  1 39  1  0
  1 40  1  0
 18 62  1  0
M  END


  Mrv1652306212101353D          

 87 92  0  0  0  0            999 V2000
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    1.7660   -4.5632    2.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699   -3.5497    3.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941   -3.2368    4.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458   -2.8814    2.5570 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5100   -4.0075    2.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9531   -1.8320    3.5593 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2293   -0.4944    3.4661 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2532    0.1395    2.0532 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7432    0.4598    1.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5286    1.5167    2.1264 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0760    1.5848    1.6528 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8121    0.8282    0.3206 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7259    1.4839   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089    0.9703   -0.1153 C   0  0  1  0  0  0  0  0  0  0  0  0
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 11  9  1  0  0  0  0
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 34  9  1  0  0  0  0
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 22 21  1  0  0  0  0
 21 20  1  0  0  0  0
 28 30  1  0  0  0  0
 27 70  1  1  0  0  0
 15 13  1  0  0  0  0
  3  2  1  0  0  0  0
 32 34  1  0  0  0  0
  3  4  2  0  0  0  0
 13 12  1  0  0  0  0
  2  1  1  0  0  0  0
 12 11  1  0  0  0  0
 17 18  1  0  0  0  0
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 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
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 24 66  1  6  0  0  0
 36 84  1  1  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
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 37 85  1  0  0  0  0
 37 86  1  0  0  0  0
 37 87  1  0  0  0  0
  8 46  1  0  0  0  0
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  7 44  1  0  0  0  0
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 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
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 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
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 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 25 67  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
 18 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041757

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@]2([H])[C@]3(C([H])([H])O[C@]1(O[H])[C@]3([H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]1([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])[C@@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O6/c1-18-30-17-37-31(18,35)23(33)15-20(30)27(4)11-13-29(6)21-16-26(3,24(34)36-7)9-8-25(21,2)10-12-28(29,5)19(27)14-22(30)32/h18-23,32-33,35H,8-17H2,1-7H3/t18-,19+,20+,21-,22-,23-,25-,26-,27-,28-,29+,30-,31-/m1/s1

> <INCHI_KEY>
NLTRCNRIBMRSRW-FGKOIBNYSA-N

> <FORMULA>
C31H50O6

> <MOLECULAR_WEIGHT>
518.735

> <EXACT_MASS>
518.36073933

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
58.8081796879344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,2R,4S,5R,8S,11R,13R,14S,17R,18S,20R,21R,24R)-2,20,21-trihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosane-11-carboxylate

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
4.339536207666666

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.954887225288406

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.939033835565

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9759237004220163

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
140.2847

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,2R,4S,5R,8S,11R,13R,14S,17R,18S,20R,21R,24R)-2,20,21-trihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosane-11-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 92  0  0  0  0  0  0  0  0999 V2000
    0.6090   -5.2654    2.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7660   -4.5632    2.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699   -3.5497    3.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941   -3.2368    4.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458   -2.8814    2.5570 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5100   -4.0075    2.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9531   -1.8320    3.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293   -0.4944    3.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532    0.1395    2.0532 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7432    0.4598    1.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5286    1.5167    2.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760    1.5848    1.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    0.8282    0.3206 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7259    1.4839   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089    0.9703   -0.1153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2102    2.4106   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389    2.4721   -0.3221 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.8316    0.6944   -2.4051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9553   -0.8010   -2.3376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5087   -1.5778   -1.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4307   -0.9023   -2.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799    0.0693   -1.2789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1857    0.0606   -1.3110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6556    0.5158   -2.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772   -1.3926   -1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974   -1.5162   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -0.7052    0.5969 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2946   -1.3063    1.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -0.8438    0.9535 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2577   -2.2953    1.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546    1.3098   -0.9391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7498    2.5743   -0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8104   -5.7462    3.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8260    0.9948    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3591   -0.4392    1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917    2.2615    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5683    1.9094    3.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367    2.6485    1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142    1.2224    2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4007    2.5022   -0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685    1.5729   -0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689    0.9236   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2738    0.6347    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625    3.0694    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8191    2.8665   -1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736    2.2321    0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356    4.3740    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902    1.8576   -3.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147    3.1332   -2.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0176    1.6024   -2.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3176   -1.2539   -3.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4686   -1.3928   -1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455   -1.9342   -2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0695   -0.6901   -3.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3777    0.2148   -2.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8039    2.3284   -0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.609  -5.265   2.727  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.766  -4.563   2.269  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.170  -3.550   3.091  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.594  -3.237   4.125  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.446  -2.881   2.557  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.510  -4.008   2.497  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.953  -1.832   3.559  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.229  -0.494   3.466  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.253   0.140   2.053  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.743   0.460   1.716  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.529   1.517   2.126  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.076   1.585   1.653  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.812   0.828   0.321  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.726   1.484  -0.756  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.709   0.970  -0.115  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.210   2.411  -0.329  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.739   2.472  -0.322  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.115   3.826  -0.568  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.453   1.509  -1.297  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.629   2.055  -2.730  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.805   1.423  -3.293  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.426   0.669  -2.248  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.832   0.694  -2.405  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.955  -0.801  -2.338  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.509  -1.578  -1.267  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.431  -0.902  -2.304  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.780   0.069  -1.279  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.186   0.061  -1.311  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.656   0.516  -2.696  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.677  -1.393  -1.099  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.797  -1.516  -0.684  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.159  -0.705   0.597  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.295  -1.306   1.738  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.704  -0.844   0.954  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.258  -2.295   1.134  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.955   1.310  -0.939  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.750   2.574  -0.584  0.00  0.00           C+0
HETATM   38  H   UNK     0       0.373  -6.042   1.994  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.810  -5.746   3.689  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.248  -4.590   2.803  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.247  -4.774   1.759  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.494  -3.613   2.218  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.612  -4.508   3.467  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.027  -1.663   3.416  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.864  -2.206   4.588  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.206  -0.605   3.831  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.709   0.188   4.182  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.194   1.094   2.488  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.826   0.995   0.763  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.359  -0.439   1.624  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.092   2.261   1.548  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.568   1.909   3.152  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.837   2.648   1.546  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.414   1.222   2.447  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.401   2.502  -0.991  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.769   1.573  -0.445  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.769   0.924  -1.686  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.274   0.635   0.764  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.863   3.069   0.473  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.819   2.866  -1.243  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.074   2.232   0.696  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.736   4.374   0.142  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.790   1.858  -3.396  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.815   3.133  -2.763  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.018   1.602  -2.701  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.318  -1.254  -3.269  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.469  -1.393  -1.296  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.146  -1.934  -2.071  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.070  -0.690  -3.313  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.040  -0.351  -0.293  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.378   0.215  -2.870  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.705   1.594  -2.849  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.201   0.050  -3.520  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.813  -1.974  -2.021  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.298  -1.898  -0.350  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.449  -1.233  -1.517  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.982  -2.585  -0.527  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.369  -2.394   1.741  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.773  -1.100   1.637  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.571  -0.945   2.725  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.189  -0.531   0.016  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.255  -2.281   0.668  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.697  -3.000   0.515  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.080   0.630  -0.087  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.711   3.332  -1.372  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.385   3.021   0.346  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.804   2.328  -0.414  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    7   35    6    3                                             
CONECT    6    5   41   42   43                                             
CONECT    7    8    5   44   45                                             
CONECT    8    9    7   46   47                                             
CONECT    9   11   10   34    8                                             
CONECT   10    9   48   49   50                                             
CONECT   11    9   12   51   52                                             
CONECT   12   13   11   53   54                                             
CONECT   13   14   32   15   12                                             
CONECT   14   13   55   56   57                                             
CONECT   15   16   28   58   13                                             
CONECT   16   17   15   59   60                                             
CONECT   17   16   19   18   61                                             
CONECT   18   17   62                                                       
CONECT   19   36   20   27   17                                             
CONECT   20   19   21   63   64                                             
CONECT   21   22   20                                                       
CONECT   22   23   36   24   21                                             
CONECT   23   22   65                                                       
CONECT   24   26   22   25   66                                             
CONECT   25   24   67                                                       
CONECT   26   27   24   68   69                                             
CONECT   27   26   19   28   70                                             
CONECT   28   15   29   27   30                                             
CONECT   29   28   71   72   73                                             
CONECT   30   31   28   74   75                                             
CONECT   31   32   30   76   77                                             
CONECT   32   31   33   13   34                                             
CONECT   33   32   78   79   80                                             
CONECT   34    9   35   81   32                                             
CONECT   35   34    5   82   83                                             
CONECT   36   37   19   22   84                                             
CONECT   37   36   85   86   87                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  184    0
END

RDKit          3D

87 92  0  0  0  0  0  0  0  0999 V2000
    0.6090   -5.2654    2.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7660   -4.5632    2.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699   -3.5497    3.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941   -3.2368    4.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458   -2.8814    2.5570 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5100   -4.0075    2.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9531   -1.8320    3.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293   -0.4944    3.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532    0.1395    2.0532 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7432    0.4598    1.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5286    1.5167    2.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760    1.5848    1.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    0.8282    0.3206 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7259    1.4839   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089    0.9703   -0.1153 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.7389    2.4721   -0.3221 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.4527    1.5088   -1.2971 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.8046    1.4227   -3.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7974   -1.5162   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -0.7052    0.5969 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.7041   -0.8438    0.9535 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2577   -2.2953    1.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546    1.3098   -0.9391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7498    2.5743   -0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3734   -6.0421    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104   -5.7462    3.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0917    2.2615    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5683    1.9094    3.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367    2.6485    1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142    1.2224    2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4007    2.5022   -0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685    1.5729   -0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689    0.9236   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2738    0.6347    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625    3.0694    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8191    2.8665   -1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736    2.2321    0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356    4.3740    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902    1.8576   -3.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147    3.1332   -2.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0176    1.6024   -2.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3176   -1.2539   -3.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4686   -1.3928   -1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455   -1.9342   -2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0695   -0.6901   -3.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401   -0.3511   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777    0.2148   -2.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048    1.5939   -2.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011    0.0498   -3.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8133   -1.9743   -2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4488   -1.2330   -1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2550   -2.2812    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6970   -3.0003    0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0801    0.6299   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3847    3.0209    0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8039    2.3284   -0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  1  0
  9 10  1  6
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 27 26  1  0
 16 15  1  0
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 14 55  1  0
 14 56  1  0
 14 57  1  0
 12 53  1  0
 12 54  1  0
 11 51  1  0
 11 52  1  0
 37 85  1  0
 37 86  1  0
 37 87  1  0
  8 46  1  0
  8 47  1  0
  7 44  1  0
  7 45  1  0
 35 82  1  0
 35 83  1  0
  6 41  1  0
  6 42  1  0
  6 43  1  0
 20 63  1  0
 20 64  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
 25 67  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
 18 62  1  0
M  END

View in JSmol

Synonyms

Value	Source
Methyl (1S,2R,4S,5R,8S,11R,13R,14S,17R,18S,20R,21R,24R)-2,20,21-trihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.0,.0,.0,.0,]tetracosane-11-carboxylic acid	Generator

Chemical Formula

C₃₁H₅₀O₆

Average Mass

518.7350 Da

Monoisotopic Mass

518.36074 Da

IUPAC Name

methyl (1S,2R,4S,5R,8S,11R,13R,14S,17R,18S,20R,21R,24R)-2,20,21-trihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosane-11-carboxylate

Traditional Name

methyl (1S,2R,4S,5R,8S,11R,13R,14S,17R,18S,20R,21R,24R)-2,20,21-trihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosane-11-carboxylate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@]2([H])[C@]3(C([H])([H])O[C@]1(O[H])[C@]3([H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]1([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])[C@@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C31H50O6/c1-18-30-17-37-31(18,35)23(33)15-20(30)27(4)11-13-29(6)21-16-26(3,24(34)36-7)9-8-25(21,2)10-12-28(29,5)19(27)14-22(30)32/h18-23,32-33,35H,8-17H2,1-7H3/t18-,19+,20+,21-,22-,23-,25-,26-,27-,28-,29+,30-,31-/m1/s1

InChI Key

NLTRCNRIBMRSRW-FGKOIBNYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Celastrus vulcanicola	JEOL database	Ardiles, A. E., et al, Phytochem. 84, 116 (2012)
Maytenus jelskii	JEOL database	Ardiles, A. E., et al, Phytochem. 84, 116 (2012)

Chemical Taxonomy

Classification

Not classified

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	3.97	ALOGPS
logP	4.34	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	10.94	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	140.28 m³·mol⁻¹	ChemAxon
Polarizability	58.81 Å³	ChemAxon
Number of Rings	6	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

10270954

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21636468

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ardiles, A. E., et al. (2012). Ardiles, A. E., et al, Phytochem. 84, 116 (2012). Phytochem..

Showing NP-Card for 3beta,24-epoxy-2alpha,3alpha,6beta-trihydroxy-D:A-friedooleanan-29-oic ac+ (NP0041757)

MOL for NP0041757 (3beta,24-epoxy-2alpha,3alpha,6beta-trihydroxy-D:A-friedooleanan-29-oic ac+)

3D MOL for NP0041757 (3beta,24-epoxy-2alpha,3alpha,6beta-trihydroxy-D:A-friedooleanan-29-oic ac+)

3D SDF for NP0041757 (3beta,24-epoxy-2alpha,3alpha,6beta-trihydroxy-D:A-friedooleanan-29-oic ac+)

3D-SDF for NP0041757 (3beta,24-epoxy-2alpha,3alpha,6beta-trihydroxy-D:A-friedooleanan-29-oic ac+)

PDB for NP0041757 (3beta,24-epoxy-2alpha,3alpha,6beta-trihydroxy-D:A-friedooleanan-29-oic ac+)

3D PDB for NP0041757 (3beta,24-epoxy-2alpha,3alpha,6beta-trihydroxy-D:A-friedooleanan-29-oic ac+)

SMILES for NP0041757 (3beta,24-epoxy-2alpha,3alpha,6beta-trihydroxy-D:A-friedooleanan-29-oic ac+)

INCHI for NP0041757 (3beta,24-epoxy-2alpha,3alpha,6beta-trihydroxy-D:A-friedooleanan-29-oic ac+)

Structure for NP0041757 (3beta,24-epoxy-2alpha,3alpha,6beta-trihydroxy-D:A-friedooleanan-29-oic ac+)

3D Structure for NP0041757 (3beta,24-epoxy-2alpha,3alpha,6beta-trihydroxy-D:A-friedooleanan-29-oic ac+)