NP-MRD: Showing NP-Card for 4'-chlorostypotriol triacetate (NP0038516)

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Record Information

Version

2.0

Created at

2021-06-20 21:10:58 UTC

Updated at

2021-06-30 00:11:20 UTC

NP-MRD ID

NP0038516

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4'-chlorostypotriol triacetate

Provided By

JEOL Database JEOL Logo

Description

(2S,2'S,4'aR,4'bS,7'S,8'aR,10'aR)-4,5-bis(acetyloxy)-6-chloro-2',4'b,7,8',8',10'a-hexamethyl-3',4',4'a,4'b,5',6',7',8',8'a,9',10',10'a-dodecahydro-2'H,3H-spiro[1-benzofuran-2,1'-phenanthrene]-7'-yl acetate belongs to the class of organic compounds known as isocopalane and spongiane diterpenoids. These are diterpenoids with a structure based on the isocopalane (Tetradecahydro-1,1,4a,7,8,8a-hexamethylphenanthrene) or the 15,16-epoxyisocopalane skeleton. 4'-chlorostypotriol triacetate is found in Stypopodium flabelliforme. 4'-chlorostypotriol triacetate was first documented in 2009 (Areche, C., et al.). Based on a literature review very few articles have been published on (2S,2'S,4'aR,4'bS,7'S,8'aR,10'aR)-4,5-bis(acetyloxy)-6-chloro-2',4'b,7,8',8',10'a-hexamethyl-3',4',4'a,4'b,5',6',7',8',8'a,9',10',10'a-dodecahydro-2'H,3H-spiro[1-benzofuran-2,1'-phenanthrene]-7'-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123103D          

 86 90  0  0  0  0            999 V2000
    1.4241   -2.0374   -7.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271   -1.5815   -6.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -2.3267   -5.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -0.2021   -6.5008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246    0.2885   -5.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985    0.4549   -4.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141    0.0370   -5.8096 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482    0.9575   -3.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1389    1.1467   -2.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3617    1.2844   -2.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622    1.1367   -3.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9066    0.6550   -4.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128    0.4729   -4.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7053    1.5912   -5.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0975    1.2965   -5.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297    2.6566   -5.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    1.5274   -2.0796 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6516    2.1203   -1.0066 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2828    1.7892   -1.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504    3.6873   -0.9573 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4777    4.3876   -2.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842    4.2794    0.0800 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9483    3.6745    1.4694 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8251    2.1364    1.4446 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7056    1.4605    2.8817 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9538    1.7461    3.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295    2.0563    3.6247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9450    1.2887    4.8780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2009   -0.1910    4.5979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5078   -0.8529    5.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018   -0.7981    6.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9488   -1.5362    7.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7182   -0.2351    5.6807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0106   -0.9027    3.9180 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1627   -1.1438    4.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796   -2.3137    3.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -0.0716    2.6489 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5390   -0.7114    1.7963 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6435   -0.0435    0.4227 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8790    1.4952    0.4536 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3478    1.7534    0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -1.6006   -8.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168   -3.1271   -7.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5598   -1.7524   -8.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6778    0.1936   -2.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836    1.8717   -3.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424    1.5231   -1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0843    0.4401   -6.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7460    1.0998   -5.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4867    2.1632   -6.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3600    2.2519   -2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496    0.6350   -1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725    3.9613   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1811    4.0736   -3.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4606    4.2000   -2.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5906    5.4725   -2.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    5.3637    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532    4.1380   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9064    3.9965    1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743    4.1160    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586    1.9458    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7377    0.9975    3.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7256    1.7759    4.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939    2.7224    3.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348    3.0937    3.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895    2.0835    2.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566    1.7464    5.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067    1.4017    5.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623   -0.2735    3.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924   -1.4943    7.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6688   -2.5837    7.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262   -1.0676    8.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0513   -1.5422    4.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537   -0.2426    5.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773   -1.8776    5.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409   -2.9370    3.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9295   -2.8574    4.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363   -2.2460    2.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692   -0.1043    2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056   -0.6898    2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228   -1.7687    1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451   -0.5471   -0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167   -0.2690   -0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566    1.4410    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5509    2.8070    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    1.1907    1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  5  2  0  0  0  0
 18 17  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  8 10  1  0  0  0  0
 25 24  1  0  0  0  0
 29 30  1  0  0  0  0
 37 38  1  0  0  0  0
 34 35  1  1  0  0  0
 38 39  1  0  0  0  0
 25 26  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  1  0  0  0
 24 40  1  0  0  0  0
 34 36  1  0  0  0  0
 17 11  1  0  0  0  0
 37 79  1  6  0  0  0
 10 19  1  0  0  0  0
 24 61  1  6  0  0  0
 28 27  1  0  0  0  0
 20 21  1  0  0  0  0
 29 34  1  0  0  0  0
  8  9  1  0  0  0  0
 34 37  1  0  0  0  0
  5  4  1  0  0  0  0
 24 23  1  0  0  0  0
  6  7  1  0  0  0  0
 40 18  1  0  0  0  0
 12 13  1  0  0  0  0
 18 20  1  0  0  0  0
 30 31  1  0  0  0  0
 20 22  1  0  0  0  0
 31 32  1  0  0  0  0
 22 23  1  0  0  0  0
 31 33  2  0  0  0  0
 25 27  1  0  0  0  0
 13 14  1  0  0  0  0
 25 37  1  0  0  0  0
 14 15  1  0  0  0  0
 10 11  2  0  0  0  0
 14 16  2  0  0  0  0
 18 19  1  6  0  0  0
  4  2  1  0  0  0  0
 11 12  1  0  0  0  0
  2  1  1  0  0  0  0
 28 29  1  0  0  0  0
  2  3  2  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 28 67  1  0  0  0  0
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 29 69  1  6  0  0  0
 27 65  1  0  0  0  0
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 38 80  1  0  0  0  0
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  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
M  END

     RDKit          3D

 86 90  0  0  0  0  0  0  0  0999 V2000
    1.4241   -2.0374   -7.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271   -1.5815   -6.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -2.3267   -5.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -0.2021   -6.5008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246    0.2885   -5.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985    0.4549   -4.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141    0.0370   -5.8096 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482    0.9575   -3.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1389    1.1467   -2.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3617    1.2844   -2.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622    1.1367   -3.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9066    0.6550   -4.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128    0.4729   -4.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7053    1.5912   -5.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0975    1.2965   -5.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297    2.6566   -5.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    1.5274   -2.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516    2.1203   -1.0066 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2828    1.7892   -1.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504    3.6873   -0.9573 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4777    4.3876   -2.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842    4.2794    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483    3.6745    1.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251    2.1364    1.4446 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7056    1.4605    2.8817 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9538    1.7461    3.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295    2.0563    3.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9450    1.2887    4.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009   -0.1910    4.5979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5078   -0.8529    5.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018   -0.7981    6.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9488   -1.5362    7.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7182   -0.2351    5.6807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0106   -0.9027    3.9180 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1627   -1.1438    4.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796   -2.3137    3.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -0.0716    2.6489 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5390   -0.7114    1.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6435   -0.0435    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790    1.4952    0.4536 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3478    1.7534    0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -1.6006   -8.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168   -3.1271   -7.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5598   -1.7524   -8.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6778    0.1936   -2.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836    1.8717   -3.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424    1.5231   -1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0843    0.4401   -6.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7460    1.0998   -5.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4867    2.1632   -6.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3600    2.2519   -2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496    0.6350   -1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725    3.9613   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1811    4.0736   -3.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4606    4.2000   -2.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5906    5.4725   -2.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    5.3637    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532    4.1380   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9064    3.9965    1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743    4.1160    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586    1.9458    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7377    0.9975    3.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7256    1.7759    4.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939    2.7224    3.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348    3.0937    3.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895    2.0835    2.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566    1.7464    5.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067    1.4017    5.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623   -0.2735    3.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924   -1.4943    7.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6688   -2.5837    7.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262   -1.0676    8.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0513   -1.5422    4.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537   -0.2426    5.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773   -1.8776    5.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409   -2.9370    3.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9295   -2.8574    4.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363   -2.2460    2.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692   -0.1043    2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056   -0.6898    2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228   -1.7687    1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451   -0.5471   -0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167   -0.2690   -0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566    1.4410    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5509    2.8070    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    1.1907    1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  5  2  0
 18 17  1  0
  5  6  1  0
  6  8  2  0
  8 10  1  0
 25 24  1  0
 29 30  1  0
 37 38  1  0
 34 35  1  1
 38 39  1  0
 25 26  1  1
 39 40  1  0
 40 41  1  1
 24 40  1  0
 34 36  1  0
 17 11  1  0
 37 79  1  6
 10 19  1  0
 24 61  1  6
 28 27  1  0
 20 21  1  0
 29 34  1  0
  8  9  1  0
 34 37  1  0
  5  4  1  0
 24 23  1  0
  6  7  1  0
 40 18  1  0
 12 13  1  0
 18 20  1  0
 30 31  1  0
 20 22  1  0
 31 32  1  0
 22 23  1  0
 31 33  2  0
 25 27  1  0
 13 14  1  0
 25 37  1  0
 14 15  1  0
 10 11  2  0
 14 16  2  0
 18 19  1  6
  4  2  1  0
 11 12  1  0
  2  1  1  0
 28 29  1  0
  2  3  2  0
 17 51  1  0
 17 52  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  6
 27 65  1  0
 27 66  1  0
 38 80  1  0
 38 81  1  0
 39 82  1  0
 39 83  1  0
 20 53  1  1
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 35 73  1  0
 35 74  1  0
 35 75  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
 41 84  1  0
 41 85  1  0
 41 86  1  0
 36 76  1  0
 36 77  1  0
 36 78  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 32 70  1  0
 32 71  1  0
 32 72  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
M  END


  Mrv1652306202123103D          

 86 90  0  0  0  0            999 V2000
    1.4241   -2.0374   -7.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271   -1.5815   -6.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -2.3267   -5.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -0.2021   -6.5008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246    0.2885   -5.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985    0.4549   -4.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141    0.0370   -5.8096 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482    0.9575   -3.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1389    1.1467   -2.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3617    1.2844   -2.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622    1.1367   -3.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9066    0.6550   -4.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128    0.4729   -4.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7053    1.5912   -5.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0975    1.2965   -5.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297    2.6566   -5.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    1.5274   -2.0796 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6516    2.1203   -1.0066 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2828    1.7892   -1.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504    3.6873   -0.9573 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4777    4.3876   -2.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842    4.2794    0.0800 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9483    3.6745    1.4694 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8251    2.1364    1.4446 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7056    1.4605    2.8817 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9538    1.7461    3.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295    2.0563    3.6247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9450    1.2887    4.8780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2009   -0.1910    4.5979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5078   -0.8529    5.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018   -0.7981    6.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9488   -1.5362    7.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1627   -1.1438    4.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4287   -0.0716    2.6489 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5390   -0.7114    1.7963 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6435   -0.0435    0.4227 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8790    1.4952    0.4536 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3478    1.7534    0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -1.6006   -8.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168   -3.1271   -7.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5598   -1.7524   -8.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6778    0.1936   -2.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836    1.8717   -3.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424    1.5231   -1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0843    0.4401   -6.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7460    1.0998   -5.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4867    2.1632   -6.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3600    2.2519   -2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7256    1.7759    4.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939    2.7224    3.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3895    2.0835    2.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566    1.7464    5.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067    1.4017    5.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623   -0.2735    3.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924   -1.4943    7.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6688   -2.5837    7.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262   -1.0676    8.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0513   -1.5422    4.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537   -0.2426    5.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773   -1.8776    5.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409   -2.9370    3.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9295   -2.8574    4.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363   -2.2460    2.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692   -0.1043    2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056   -0.6898    2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228   -1.7687    1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451   -0.5471   -0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167   -0.2690   -0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566    1.4410    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5509    2.8070    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    1.1907    1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  5  2  0  0  0  0
 18 17  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  8 10  1  0  0  0  0
 25 24  1  0  0  0  0
 29 30  1  0  0  0  0
 37 38  1  0  0  0  0
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 24 40  1  0  0  0  0
 34 36  1  0  0  0  0
 17 11  1  0  0  0  0
 37 79  1  6  0  0  0
 10 19  1  0  0  0  0
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 28 27  1  0  0  0  0
 20 21  1  0  0  0  0
 29 34  1  0  0  0  0
  8  9  1  0  0  0  0
 34 37  1  0  0  0  0
  5  4  1  0  0  0  0
 24 23  1  0  0  0  0
  6  7  1  0  0  0  0
 40 18  1  0  0  0  0
 12 13  1  0  0  0  0
 18 20  1  0  0  0  0
 30 31  1  0  0  0  0
 20 22  1  0  0  0  0
 31 32  1  0  0  0  0
 22 23  1  0  0  0  0
 31 33  2  0  0  0  0
 25 27  1  0  0  0  0
 13 14  1  0  0  0  0
 25 37  1  0  0  0  0
 14 15  1  0  0  0  0
 10 11  2  0  0  0  0
 14 16  2  0  0  0  0
 18 19  1  6  0  0  0
  4  2  1  0  0  0  0
 11 12  1  0  0  0  0
  2  1  1  0  0  0  0
 28 29  1  0  0  0  0
  2  3  2  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 69  1  6  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 38 80  1  0  0  0  0
 38 81  1  0  0  0  0
 39 82  1  0  0  0  0
 39 83  1  0  0  0  0
 20 53  1  1  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 41 84  1  0  0  0  0
 41 85  1  0  0  0  0
 41 86  1  0  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038516

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])C(=O)OC1=C(OC(=O)C([H])([H])[H])C(Cl)=C(C2=C1C([H])([H])[C@]1(O2)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H45ClO7/c1-17-10-11-24-31(8)14-13-25(38-19(3)35)30(6,7)23(31)12-15-32(24,9)33(17)16-22-27(41-33)18(2)26(34)29(40-21(5)37)28(22)39-20(4)36/h17,23-25H,10-16H2,1-9H3/t17-,23-,24+,25-,31-,32+,33-/m0/s1

> <INCHI_KEY>
OHSXYLUZFINYQX-LLCFKABPSA-N

> <FORMULA>
C33H45ClO7

> <MOLECULAR_WEIGHT>
589.17

> <EXACT_MASS>
588.2853815

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
65.11239545031373

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,2'S,4'aR,4'bS,7'S,8'aR,10'aR)-4,5-bis(acetyloxy)-6-chloro-2',4'b,7,8',8',10'a-hexamethyl-3',4',4'a,4'b,5',6',7',8',8'a,9',10',10'a-dodecahydro-2'H,3H-spiro[1-benzofuran-2,1'-phenanthrene]-7'-yl acetate

> <ALOGPS_LOGP>
7.11

> <JCHEM_LOGP>
6.827744642333332

> <ALOGPS_LOGS>
-7.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.879140373466767

> <JCHEM_POLAR_SURFACE_AREA>
88.13

> <JCHEM_REFRACTIVITY>
154.79790000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.34e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,2'S,4'aR,4'bS,7'S,8'aR,10'aR)-4,5-bis(acetyloxy)-6-chloro-2',4'b,7,8',8',10'a-hexamethyl-2',3',4',4'a,5',6',7',8'a,9',10'-decahydro-3H-spiro[1-benzofuran-2,1'-phenanthrene]-7'-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 90  0  0  0  0  0  0  0  0999 V2000
    1.4241   -2.0374   -7.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271   -1.5815   -6.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -2.3267   -5.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -0.2021   -6.5008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246    0.2885   -5.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985    0.4549   -4.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141    0.0370   -5.8096 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482    0.9575   -3.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1389    1.1467   -2.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3617    1.2844   -2.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622    1.1367   -3.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9066    0.6550   -4.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128    0.4729   -4.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7053    1.5912   -5.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0975    1.2965   -5.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297    2.6566   -5.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    1.5274   -2.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516    2.1203   -1.0066 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2828    1.7892   -1.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504    3.6873   -0.9573 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4777    4.3876   -2.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842    4.2794    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483    3.6745    1.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251    2.1364    1.4446 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7056    1.4605    2.8817 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9538    1.7461    3.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295    2.0563    3.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9450    1.2887    4.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009   -0.1910    4.5979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5078   -0.8529    5.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018   -0.7981    6.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9488   -1.5362    7.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7182   -0.2351    5.6807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0106   -0.9027    3.9180 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1627   -1.1438    4.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796   -2.3137    3.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -0.0716    2.6489 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5390   -0.7114    1.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6435   -0.0435    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790    1.4952    0.4536 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3478    1.7534    0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -1.6006   -8.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168   -3.1271   -7.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5598   -1.7524   -8.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6778    0.1936   -2.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836    1.8717   -3.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424    1.5231   -1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0843    0.4401   -6.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7460    1.0998   -5.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4867    2.1632   -6.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3600    2.2519   -2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496    0.6350   -1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725    3.9613   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1811    4.0736   -3.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4606    4.2000   -2.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5906    5.4725   -2.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    5.3637    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532    4.1380   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9064    3.9965    1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743    4.1160    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586    1.9458    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7377    0.9975    3.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7256    1.7759    4.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939    2.7224    3.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348    3.0937    3.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895    2.0835    2.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566    1.7464    5.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067    1.4017    5.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623   -0.2735    3.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924   -1.4943    7.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6688   -2.5837    7.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262   -1.0676    8.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0513   -1.5422    4.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537   -0.2426    5.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773   -1.8776    5.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409   -2.9370    3.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9295   -2.8574    4.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363   -2.2460    2.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692   -0.1043    2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056   -0.6898    2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228   -1.7687    1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451   -0.5471   -0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167   -0.2690   -0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566    1.4410    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5509    2.8070    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    1.1907    1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  5  2  0
 18 17  1  0
  5  6  1  0
  6  8  2  0
  8 10  1  0
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 29 30  1  0
 37 38  1  0
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 17 11  1  0
 37 79  1  6
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 20 21  1  0
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  1 44  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       1.424  -2.037  -7.923  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.227  -1.581  -6.508  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.224  -2.327  -5.537  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.071  -0.202  -6.501  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.825   0.289  -5.214  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.499   0.455  -4.759  0.00  0.00           C+0
HETATM    7 Cl   UNK     0      -1.814   0.037  -5.810  0.00  0.00          Cl+0
HETATM    8  C   UNK     0      -0.748   0.958  -3.468  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.139   1.147  -2.938  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.362   1.284  -2.692  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.662   1.137  -3.140  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.907   0.655  -4.410  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.213   0.473  -4.852  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.705   1.591  -5.512  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.098   1.297  -5.985  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.130   2.657  -5.686  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.616   1.527  -2.080  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.652   2.120  -1.007  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.283   1.789  -1.421  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.750   3.687  -0.957  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.478   4.388  -2.300  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.784   4.279   0.080  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.948   3.675   1.469  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.825   2.136   1.445  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.706   1.460   2.882  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.954   1.746   3.750  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.530   2.056   3.625  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.945   1.289   4.878  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.201  -0.191   4.598  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.508  -0.853   5.845  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.802  -0.798   6.261  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.949  -1.536   7.557  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.718  -0.235   5.681  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.011  -0.903   3.918  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.163  -1.144   4.915  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.480  -2.314   3.485  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.429  -0.072   2.649  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.539  -0.711   1.796  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.644  -0.044   0.423  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.879   1.495   0.454  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.348   1.753   0.883  0.00  0.00           C+0
HETATM   42  H   UNK     0       2.340  -1.601  -8.328  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.517  -3.127  -7.942  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.560  -1.752  -8.528  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.678   0.194  -2.934  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.684   1.872  -3.552  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.142   1.523  -1.911  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.084   0.440  -6.664  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.746   1.100  -5.128  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.487   2.163  -6.527  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.360   2.252  -2.423  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.150   0.635  -1.746  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.773   3.961  -0.667  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.181   4.074  -3.076  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.461   4.200  -2.658  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.591   5.473  -2.192  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.938   5.364   0.151  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.253   4.138  -0.250  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.906   3.997   1.887  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.174   4.116   2.104  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.159   1.946   0.986  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.738   0.998   3.632  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.726   1.776   4.818  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.394   2.722   3.533  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.335   3.094   3.921  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.389   2.083   2.942  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.857   1.746   5.283  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.207   1.402   5.679  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.062  -0.274   3.920  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.992  -1.494   7.881  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.669  -2.584   7.420  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.326  -1.068   8.323  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.051  -1.542   4.415  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.454  -0.243   5.455  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.877  -1.878   5.679  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.341  -2.937   3.116  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.930  -2.857   4.324  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.236  -2.246   2.696  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.469  -0.104   2.008  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.506  -0.690   2.306  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.323  -1.769   1.614  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.445  -0.547  -0.129  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.717  -0.269  -0.119  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.057   1.441   0.110  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.551   2.807   1.088  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.634   1.191   1.771  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   12    6    4                                                  
CONECT    6    5    8    7                                                  
CONECT    7    6                                                            
CONECT    8    6   10    9                                                  
CONECT    9    8   45   46   47                                             
CONECT   10    8   19   11                                                  
CONECT   11   17   10   12                                                  
CONECT   12    5   13   11                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   48   49   50                                             
CONECT   16   14                                                            
CONECT   17   18   11   51   52                                             
CONECT   18   17   40   20   19                                             
CONECT   19   10   18                                                       
CONECT   20   21   18   22   53                                             
CONECT   21   20   54   55   56                                             
CONECT   22   20   23   57   58                                             
CONECT   23   24   22   59   60                                             
CONECT   24   25   40   61   23                                             
CONECT   25   24   26   27   37                                             
CONECT   26   25   62   63   64                                             
CONECT   27   28   25   65   66                                             
CONECT   28   27   29   67   68                                             
CONECT   29   30   34   28   69                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31   70   71   72                                             
CONECT   33   31                                                            
CONECT   34   35   36   29   37                                             
CONECT   35   34   73   74   75                                             
CONECT   36   34   76   77   78                                             
CONECT   37   38   79   34   25                                             
CONECT   38   37   39   80   81                                             
CONECT   39   38   40   82   83                                             
CONECT   40   39   41   24   18                                             
CONECT   41   40   84   85   86                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   15                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   17                                                            
CONECT   52   17                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
CONECT   72   32                                                            
CONECT   73   35                                                            
CONECT   74   35                                                            
CONECT   75   35                                                            
CONECT   76   36                                                            
CONECT   77   36                                                            
CONECT   78   36                                                            
CONECT   79   37                                                            
CONECT   80   38                                                            
CONECT   81   38                                                            
CONECT   82   39                                                            
CONECT   83   39                                                            
CONECT   84   41                                                            
CONECT   85   41                                                            
CONECT   86   41                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  180    0
END

RDKit          3D

86 90  0  0  0  0  0  0  0  0999 V2000
    1.4241   -2.0374   -7.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271   -1.5815   -6.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -2.3267   -5.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -0.2021   -6.5008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246    0.2885   -5.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985    0.4549   -4.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141    0.0370   -5.8096 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482    0.9575   -3.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3617    1.2844   -2.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622    1.1367   -3.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9066    0.6550   -4.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128    0.4729   -4.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7053    1.5912   -5.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0975    1.2965   -5.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6160    1.5274   -2.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3939    2.7224    3.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 42  1  0
  1 43  1  0
  1 44  1  0
M  END

View in JSmol

Synonyms

Value	Source
(2S,2's,4'AR,4'BS,7's,8'ar,10'ar)-4,5-bis(acetyloxy)-6-chloro-2',4'b,7,8',8',10'a-hexamethyl-3',4',4'a,4'b,5',6',7',8',8'a,9',10',10'a-dodecahydro-2'H,3H-spiro[1-benzofuran-2,1'-phenanthrene]-7'-yl acetic acid	Generator
4'-Chlorostypotriol triacetic acid	PhytoBank, Generator

Chemical Formula

C₃₃H₄₅ClO₇

Average Mass

589.1700 Da

Monoisotopic Mass

588.28538 Da

IUPAC Name

Traditional Name

(2S,2'S,4'aR,4'bS,7'S,8'aR,10'aR)-4,5-bis(acetyloxy)-6-chloro-2',4'b,7,8',8',10'a-hexamethyl-2',3',4',4'a,5',6',7',8'a,9',10'-decahydro-3H-spiro[1-benzofuran-2,1'-phenanthrene]-7'-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C([H])([H])C(=O)OC1=C(OC(=O)C([H])([H])[H])C(Cl)=C(C2=C1C([H])([H])[C@]1(O2)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C33H45ClO7/c1-17-10-11-24-31(8)14-13-25(38-19(3)35)30(6,7)23(31)12-15-32(24,9)33(17)16-22-27(41-33)18(2)26(34)29(40-21(5)37)28(22)39-20(4)36/h17,23-25H,10-16H2,1-9H3/t17-,23-,24+,25-,31-,32+,33-/m0/s1

InChI Key

OHSXYLUZFINYQX-LLCFKABPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Stypopodium flabelliforme	JEOL database	Areche, C., et al, Phytochemistry 70, 1315 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isocopalane and spongiane diterpenoids. These are diterpenoids with a structure based on the isocopalane (Tetradecahydro-1,1,4a,7,8,8a-hexamethylphenanthrene) or the 15,16-epoxyisocopalane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Isocopalane and spongiane diterpenoids

Alternative Parents

Substituents

Spongiane diterpenoid
Phenanthrene
Coumaran
Tricarboxylic acid or derivatives
Benzofuran
Alkyl aryl ether
Aryl chloride
Aryl halide
Benzenoid
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Organic oxygen compound
Organohalogen compound
Organochloride
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	7.11	ALOGPS
logP	6.83	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	88.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	154.8 m³·mol⁻¹	ChemAxon
Polarizability	65.11 Å³	ChemAxon
Number of Rings	5	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

27024273

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102481770

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Areche, C., et al. (2009). Areche, C., et al, Phytochemistry 70, 1315 (2009). Phytochem..

Showing NP-Card for 4'-chlorostypotriol triacetate (NP0038516)

MOL for NP0038516 (4'-chlorostypotriol triacetate)

3D MOL for NP0038516 (4'-chlorostypotriol triacetate)

3D SDF for NP0038516 (4'-chlorostypotriol triacetate)

3D-SDF for NP0038516 (4'-chlorostypotriol triacetate)

PDB for NP0038516 (4'-chlorostypotriol triacetate)

3D PDB for NP0038516 (4'-chlorostypotriol triacetate)

SMILES for NP0038516 (4'-chlorostypotriol triacetate)

INCHI for NP0038516 (4'-chlorostypotriol triacetate)

Structure for NP0038516 (4'-chlorostypotriol triacetate)

3D Structure for NP0038516 (4'-chlorostypotriol triacetate)