NP-MRD: Showing NP-Card for 1beta,2beta,5alpha,11-Tetraacetoxy-8alpha-benzoyl-4-hydroxy-7beta-nicotin+ (NP0031344)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-19 22:27:05 UTC

Updated at

2021-06-29 23:59:51 UTC

NP-MRD ID

NP0031344

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1beta,2beta,5alpha,11-Tetraacetoxy-8alpha-benzoyl-4-hydroxy-7beta-nicotin+

Provided By

JEOL Database JEOL Logo

Description

1beta,2beta,5alpha,11-Tetraacetoxy-8alpha-benzoyl-4-hydroxy-7beta-nicotin+ is found in Tripterygium wilfordii. It was first documented in 2001 (Duan, H, -Q., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100273D          

 92 96  0  0  0  0            999 V2000
   -0.2744    3.3717   -2.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482    2.3642   -1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144    1.8246   -1.4087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120    2.1728   -0.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170    1.2369    0.9444 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4310    0.5288    1.7465 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0737   -0.5856    0.8293 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1843   -0.1479   -0.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164   -0.6558   -1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143   -1.3598   -0.8306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1188   -0.2000   -2.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811    0.0643   -3.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281    0.4850   -4.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0065    0.6346   -5.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397    0.3570   -4.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976   -0.0655   -3.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336   -1.9595    0.8483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7867   -1.8984   -0.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128   -3.0839   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341   -4.1774   -0.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373   -2.8770   -1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -1.6369   -1.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9834   -1.5422   -2.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994   -2.6942   -3.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454   -3.9095   -3.1074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8291   -3.9739   -2.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964   -2.3492    2.2463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1401   -1.2336    2.7062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9725   -1.6872    3.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0850   -2.3790    3.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738   -2.7771    4.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3945   -2.6462    2.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849   -0.1659    3.1003 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0566   -0.9302    3.6404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877   -2.3342    3.3387 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2327   -2.9550    2.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653   -3.0600    4.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004    0.8773    4.2024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7771    0.2660    5.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7077    1.5310    3.8056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166    1.9320    4.4280 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1492    2.5977    3.1588 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1130    3.4635    2.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5019    4.5758    1.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047    5.3531    1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536    4.9247    1.7629 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845    1.5195    2.1445 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1846    2.1169    0.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734    2.5369    1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9443    3.1430   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600    2.4124    2.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339    3.3494   -3.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7848    3.1242   -2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887    4.3703   -1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809    1.8094    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402    0.4950    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863   -0.7428    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460   -0.0686   -2.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326    0.6867   -5.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    0.9577   -6.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1555    0.4629   -5.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2608   -0.2900   -2.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325   -2.7178    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6045   -0.7418   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4638   -0.5895   -2.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2138   -2.6696   -4.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104   -4.9678   -2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986   -3.3214    2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -0.8598    1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1793   -1.8853    5.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7717   -3.3163    4.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737   -3.4358    5.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480   -2.8989    3.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121   -4.0075    2.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248   -2.4405    2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966   -4.1024    4.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2856   -3.0552    5.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3640   -2.5819    5.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572   -0.3431    5.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430    1.0604    6.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951   -0.3241    5.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160    2.2159    4.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2335    2.7228    5.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617    1.4583    4.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085    3.2157    3.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1612    5.8345    2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033    6.1194    0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229    4.6915    1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647    0.9206    2.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2417    3.9125   -0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0429    2.3640   -0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9185    3.6143   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
 41 42  1  0  0  0  0
 42 47  1  0  0  0  0
 30 31  1  0  0  0  0
 27 35  1  0  0  0  0
 23 22  2  0  0  0  0
 33 34  1  1  0  0  0
 30 32  2  0  0  0  0
 38 40  1  6  0  0  0
  7  8  1  0  0  0  0
  6  5  1  6  0  0  0
 22 21  1  0  0  0  0
 47 48  1  0  0  0  0
 30 29  1  0  0  0  0
 38 39  1  0  0  0  0
 35 34  1  0  0  0  0
 28 29  1  0  0  0  0
 35 37  1  1  0  0  0
 17 27  1  0  0  0  0
 35 36  1  0  0  0  0
 26 25  1  0  0  0  0
  4  5  1  0  0  0  0
 19 20  2  0  0  0  0
 48 49  1  0  0  0  0
  2  3  2  0  0  0  0
 49 50  1  0  0  0  0
 17  7  1  0  0  0  0
 49 51  2  0  0  0  0
 27 28  1  0  0  0  0
 17 18  1  0  0  0  0
 28 33  1  0  0  0  0
  8  9  1  0  0  0  0
 18 19  1  0  0  0  0
  6  7  1  0  0  0  0
  9 11  1  0  0  0  0
  6 33  1  0  0  0  0
 11 12  2  0  0  0  0
 25 24  2  0  0  0  0
 12 13  1  0  0  0  0
  2  1  1  0  0  0  0
 13 14  2  0  0  0  0
  4  2  1  0  0  0  0
 14 15  1  0  0  0  0
 19 21  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 24 23  1  0  0  0  0
  9 10  2  0  0  0  0
 21 26  2  0  0  0  0
 42 43  1  0  0  0  0
  6 47  1  0  0  0  0
 43 44  1  0  0  0  0
 33 38  1  0  0  0  0
 44 45  1  0  0  0  0
 38 41  1  0  0  0  0
 44 46  2  0  0  0  0
 26 67  1  0  0  0  0
 24 66  1  0  0  0  0
 23 65  1  0  0  0  0
 22 64  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  5 55  1  0  0  0  0
  5 56  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 17 63  1  6  0  0  0
 27 68  1  6  0  0  0
 28 69  1  6  0  0  0
  7 57  1  1  0  0  0
 41 83  1  0  0  0  0
 41 84  1  0  0  0  0
 42 85  1  1  0  0  0
 47 89  1  1  0  0  0
 40 82  1  0  0  0  0
 39 79  1  0  0  0  0
 39 80  1  0  0  0  0
 39 81  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
 50 90  1  0  0  0  0
 50 91  1  0  0  0  0
 50 92  1  0  0  0  0
 12 58  1  0  0  0  0
 13 59  1  0  0  0  0
 14 60  1  0  0  0  0
 15 61  1  0  0  0  0
 16 62  1  0  0  0  0
 45 86  1  0  0  0  0
 45 87  1  0  0  0  0
 45 88  1  0  0  0  0
M  END

     RDKit          3D

 92 96  0  0  0  0  0  0  0  0999 V2000
   -0.2744    3.3717   -2.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482    2.3642   -1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144    1.8246   -1.4087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120    2.1728   -0.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170    1.2369    0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310    0.5288    1.7465 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0737   -0.5856    0.8293 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1843   -0.1479   -0.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164   -0.6558   -1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143   -1.3598   -0.8306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1188   -0.2000   -2.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811    0.0643   -3.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281    0.4850   -4.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0065    0.6346   -5.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397    0.3570   -4.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976   -0.0655   -3.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336   -1.9595    0.8483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7867   -1.8984   -0.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128   -3.0839   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341   -4.1774   -0.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373   -2.8770   -1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -1.6369   -1.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9834   -1.5422   -2.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994   -2.6942   -3.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454   -3.9095   -3.1074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8291   -3.9739   -2.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964   -2.3492    2.2463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1401   -1.2336    2.7062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9725   -1.6872    3.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0850   -2.3790    3.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738   -2.7771    4.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3945   -2.6462    2.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849   -0.1659    3.1003 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0566   -0.9302    3.6404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877   -2.3342    3.3387 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2327   -2.9550    2.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653   -3.0600    4.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004    0.8773    4.2024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7771    0.2660    5.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7077    1.5310    3.8056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166    1.9320    4.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492    2.5977    3.1588 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1130    3.4635    2.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5019    4.5758    1.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047    5.3531    1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536    4.9247    1.7629 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845    1.5195    2.1445 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1846    2.1169    0.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734    2.5369    1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9443    3.1430   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600    2.4124    2.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339    3.3494   -3.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7848    3.1242   -2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887    4.3703   -1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809    1.8094    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402    0.4950    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863   -0.7428    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460   -0.0686   -2.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326    0.6867   -5.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    0.9577   -6.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1555    0.4629   -5.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2608   -0.2900   -2.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325   -2.7178    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6045   -0.7418   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4638   -0.5895   -2.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2138   -2.6696   -4.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104   -4.9678   -2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986   -3.3214    2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -0.8598    1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1793   -1.8853    5.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7717   -3.3163    4.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737   -3.4358    5.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480   -2.8989    3.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121   -4.0075    2.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248   -2.4405    2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966   -4.1024    4.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2856   -3.0552    5.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3640   -2.5819    5.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572   -0.3431    5.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430    1.0604    6.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951   -0.3241    5.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160    2.2159    4.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2335    2.7228    5.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617    1.4583    4.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085    3.2157    3.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1612    5.8345    2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033    6.1194    0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229    4.6915    1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647    0.9206    2.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2417    3.9125   -0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0429    2.3640   -0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9185    3.6143   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
 41 42  1  0
 42 47  1  0
 30 31  1  0
 27 35  1  0
 23 22  2  0
 33 34  1  1
 30 32  2  0
 38 40  1  6
  7  8  1  0
  6  5  1  6
 22 21  1  0
 47 48  1  0
 30 29  1  0
 38 39  1  0
 35 34  1  0
 28 29  1  0
 35 37  1  1
 17 27  1  0
 35 36  1  0
 26 25  1  0
  4  5  1  0
 19 20  2  0
 48 49  1  0
  2  3  2  0
 49 50  1  0
 17  7  1  0
 49 51  2  0
 27 28  1  0
 17 18  1  0
 28 33  1  0
  8  9  1  0
 18 19  1  0
  6  7  1  0
  9 11  1  0
  6 33  1  0
 11 12  2  0
 25 24  2  0
 12 13  1  0
  2  1  1  0
 13 14  2  0
  4  2  1  0
 14 15  1  0
 19 21  1  0
 15 16  2  0
 16 11  1  0
 24 23  1  0
  9 10  2  0
 21 26  2  0
 42 43  1  0
  6 47  1  0
 43 44  1  0
 33 38  1  0
 44 45  1  0
 38 41  1  0
 44 46  2  0
 26 67  1  0
 24 66  1  0
 23 65  1  0
 22 64  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  5 55  1  0
  5 56  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 17 63  1  6
 27 68  1  6
 28 69  1  6
  7 57  1  1
 41 83  1  0
 41 84  1  0
 42 85  1  1
 47 89  1  1
 40 82  1  0
 39 79  1  0
 39 80  1  0
 39 81  1  0
 36 73  1  0
 36 74  1  0
 36 75  1  0
 37 76  1  0
 37 77  1  0
 37 78  1  0
 50 90  1  0
 50 91  1  0
 50 92  1  0
 12 58  1  0
 13 59  1  0
 14 60  1  0
 15 61  1  0
 16 62  1  0
 45 86  1  0
 45 87  1  0
 45 88  1  0
M  END


  Mrv1652306202100273D          

 92 96  0  0  0  0            999 V2000
   -0.2744    3.3717   -2.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482    2.3642   -1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144    1.8246   -1.4087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120    2.1728   -0.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170    1.2369    0.9444 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4310    0.5288    1.7465 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0737   -0.5856    0.8293 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1843   -0.1479   -0.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164   -0.6558   -1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143   -1.3598   -0.8306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1188   -0.2000   -2.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811    0.0643   -3.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281    0.4850   -4.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0065    0.6346   -5.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397    0.3570   -4.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976   -0.0655   -3.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336   -1.9595    0.8483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7867   -1.8984   -0.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128   -3.0839   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341   -4.1774   -0.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373   -2.8770   -1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -1.6369   -1.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9834   -1.5422   -2.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994   -2.6942   -3.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454   -3.9095   -3.1074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8291   -3.9739   -2.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964   -2.3492    2.2463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1401   -1.2336    2.7062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9725   -1.6872    3.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0850   -2.3790    3.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738   -2.7771    4.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3945   -2.6462    2.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849   -0.1659    3.1003 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0566   -0.9302    3.6404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877   -2.3342    3.3387 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2327   -2.9550    2.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653   -3.0600    4.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004    0.8773    4.2024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7771    0.2660    5.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7077    1.5310    3.8056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166    1.9320    4.4280 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1492    2.5977    3.1588 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1130    3.4635    2.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5019    4.5758    1.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047    5.3531    1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536    4.9247    1.7629 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845    1.5195    2.1445 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1846    2.1169    0.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734    2.5369    1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9443    3.1430   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600    2.4124    2.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339    3.3494   -3.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7848    3.1242   -2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887    4.3703   -1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809    1.8094    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402    0.4950    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863   -0.7428    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460   -0.0686   -2.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326    0.6867   -5.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    0.9577   -6.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1555    0.4629   -5.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2608   -0.2900   -2.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325   -2.7178    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6045   -0.7418   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4638   -0.5895   -2.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2138   -2.6696   -4.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104   -4.9678   -2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986   -3.3214    2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -0.8598    1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1793   -1.8853    5.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7717   -3.3163    4.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737   -3.4358    5.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480   -2.8989    3.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121   -4.0075    2.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248   -2.4405    2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966   -4.1024    4.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2856   -3.0552    5.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3640   -2.5819    5.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572   -0.3431    5.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430    1.0604    6.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951   -0.3241    5.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160    2.2159    4.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2335    2.7228    5.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617    1.4583    4.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085    3.2157    3.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1612    5.8345    2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033    6.1194    0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229    4.6915    1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647    0.9206    2.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2417    3.9125   -0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0429    2.3640   -0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9185    3.6143   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
 41 42  1  0  0  0  0
 42 47  1  0  0  0  0
 30 31  1  0  0  0  0
 27 35  1  0  0  0  0
 23 22  2  0  0  0  0
 33 34  1  1  0  0  0
 30 32  2  0  0  0  0
 38 40  1  6  0  0  0
  7  8  1  0  0  0  0
  6  5  1  6  0  0  0
 22 21  1  0  0  0  0
 47 48  1  0  0  0  0
 30 29  1  0  0  0  0
 38 39  1  0  0  0  0
 35 34  1  0  0  0  0
 28 29  1  0  0  0  0
 35 37  1  1  0  0  0
 17 27  1  0  0  0  0
 35 36  1  0  0  0  0
 26 25  1  0  0  0  0
  4  5  1  0  0  0  0
 19 20  2  0  0  0  0
 48 49  1  0  0  0  0
  2  3  2  0  0  0  0
 49 50  1  0  0  0  0
 17  7  1  0  0  0  0
 49 51  2  0  0  0  0
 27 28  1  0  0  0  0
 17 18  1  0  0  0  0
 28 33  1  0  0  0  0
  8  9  1  0  0  0  0
 18 19  1  0  0  0  0
  6  7  1  0  0  0  0
  9 11  1  0  0  0  0
  6 33  1  0  0  0  0
 11 12  2  0  0  0  0
 25 24  2  0  0  0  0
 12 13  1  0  0  0  0
  2  1  1  0  0  0  0
 13 14  2  0  0  0  0
  4  2  1  0  0  0  0
 14 15  1  0  0  0  0
 19 21  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 24 23  1  0  0  0  0
  9 10  2  0  0  0  0
 21 26  2  0  0  0  0
 42 43  1  0  0  0  0
  6 47  1  0  0  0  0
 43 44  1  0  0  0  0
 33 38  1  0  0  0  0
 44 45  1  0  0  0  0
 38 41  1  0  0  0  0
 44 46  2  0  0  0  0
 26 67  1  0  0  0  0
 24 66  1  0  0  0  0
 23 65  1  0  0  0  0
 22 64  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  5 55  1  0  0  0  0
  5 56  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 17 63  1  6  0  0  0
 27 68  1  6  0  0  0
 28 69  1  6  0  0  0
  7 57  1  1  0  0  0
 41 83  1  0  0  0  0
 41 84  1  0  0  0  0
 42 85  1  1  0  0  0
 47 89  1  1  0  0  0
 40 82  1  0  0  0  0
 39 79  1  0  0  0  0
 39 80  1  0  0  0  0
 39 81  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
 50 90  1  0  0  0  0
 50 91  1  0  0  0  0
 50 92  1  0  0  0  0
 12 58  1  0  0  0  0
 13 59  1  0  0  0  0
 14 60  1  0  0  0  0
 15 61  1  0  0  0  0
 16 62  1  0  0  0  0
 45 86  1  0  0  0  0
 45 87  1  0  0  0  0
 45 88  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031344

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]([H])(OC(=O)C3=C([H])N=C([H])C([H])=C3[H])[C@]3([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]12OC3(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H41NO14/c1-19(38)45-18-35-28(47-21(3)40)25(46-20(2)39)16-34(7,44)36(35)29(48-22(4)41)26(33(5,6)51-36)27(49-32(43)24-14-11-15-37-17-24)30(35)50-31(42)23-12-9-8-10-13-23/h8-15,17,25-30,44H,16,18H2,1-7H3/t25-,26+,27+,28-,29+,30+,34+,35-,36-/m0/s1

> <INCHI_KEY>
XEBVXBYLWUNWIT-GNCWTTNISA-N

> <FORMULA>
C36H41NO14

> <MOLECULAR_WEIGHT>
711.717

> <EXACT_MASS>
711.252705004

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
70.07589245172366

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S,5R,6S,7S,8R,9R,12R)-4,5,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
1.6005981733333337

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.668642507874786

> <JCHEM_PKA_STRONGEST_BASIC>
3.2399618397108534

> <JCHEM_POLAR_SURFACE_AREA>
200.14999999999998

> <JCHEM_REFRACTIVITY>
170.53320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,5R,6S,7S,8R,9R,12R)-4,5,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 96  0  0  0  0  0  0  0  0999 V2000
   -0.2744    3.3717   -2.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482    2.3642   -1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144    1.8246   -1.4087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120    2.1728   -0.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170    1.2369    0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310    0.5288    1.7465 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0737   -0.5856    0.8293 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1843   -0.1479   -0.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164   -0.6558   -1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143   -1.3598   -0.8306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1188   -0.2000   -2.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811    0.0643   -3.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281    0.4850   -4.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0065    0.6346   -5.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397    0.3570   -4.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976   -0.0655   -3.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336   -1.9595    0.8483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7867   -1.8984   -0.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128   -3.0839   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341   -4.1774   -0.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373   -2.8770   -1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -1.6369   -1.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9834   -1.5422   -2.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994   -2.6942   -3.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454   -3.9095   -3.1074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8291   -3.9739   -2.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964   -2.3492    2.2463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1401   -1.2336    2.7062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9725   -1.6872    3.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0850   -2.3790    3.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738   -2.7771    4.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3945   -2.6462    2.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849   -0.1659    3.1003 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0566   -0.9302    3.6404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877   -2.3342    3.3387 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2327   -2.9550    2.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653   -3.0600    4.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004    0.8773    4.2024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7771    0.2660    5.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7077    1.5310    3.8056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166    1.9320    4.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492    2.5977    3.1588 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1130    3.4635    2.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5019    4.5758    1.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047    5.3531    1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536    4.9247    1.7629 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845    1.5195    2.1445 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1846    2.1169    0.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734    2.5369    1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9443    3.1430   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600    2.4124    2.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339    3.3494   -3.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7848    3.1242   -2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887    4.3703   -1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809    1.8094    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402    0.4950    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863   -0.7428    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460   -0.0686   -2.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326    0.6867   -5.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    0.9577   -6.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1555    0.4629   -5.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2608   -0.2900   -2.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325   -2.7178    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6045   -0.7418   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4638   -0.5895   -2.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2138   -2.6696   -4.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104   -4.9678   -2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986   -3.3214    2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -0.8598    1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1793   -1.8853    5.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7717   -3.3163    4.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737   -3.4358    5.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480   -2.8989    3.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121   -4.0075    2.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248   -2.4405    2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966   -4.1024    4.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2856   -3.0552    5.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3640   -2.5819    5.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572   -0.3431    5.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430    1.0604    6.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951   -0.3241    5.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160    2.2159    4.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2335    2.7228    5.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617    1.4583    4.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085    3.2157    3.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1612    5.8345    2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033    6.1194    0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229    4.6915    1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647    0.9206    2.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2417    3.9125   -0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0429    2.3640   -0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9185    3.6143   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
 41 42  1  0
 42 47  1  0
 30 31  1  0
 27 35  1  0
 23 22  2  0
 33 34  1  1
 30 32  2  0
 38 40  1  6
  7  8  1  0
  6  5  1  6
 22 21  1  0
 47 48  1  0
 30 29  1  0
 38 39  1  0
 35 34  1  0
 28 29  1  0
 35 37  1  1
 17 27  1  0
 35 36  1  0
 26 25  1  0
  4  5  1  0
 19 20  2  0
 48 49  1  0
  2  3  2  0
 49 50  1  0
 17  7  1  0
 49 51  2  0
 27 28  1  0
 17 18  1  0
 28 33  1  0
  8  9  1  0
 18 19  1  0
  6  7  1  0
  9 11  1  0
  6 33  1  0
 11 12  2  0
 25 24  2  0
 12 13  1  0
  2  1  1  0
 13 14  2  0
  4  2  1  0
 14 15  1  0
 19 21  1  0
 15 16  2  0
 16 11  1  0
 24 23  1  0
  9 10  2  0
 21 26  2  0
 42 43  1  0
  6 47  1  0
 43 44  1  0
 33 38  1  0
 44 45  1  0
 38 41  1  0
 44 46  2  0
 26 67  1  0
 24 66  1  0
 23 65  1  0
 22 64  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  5 55  1  0
  5 56  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 17 63  1  6
 27 68  1  6
 28 69  1  6
  7 57  1  1
 41 83  1  0
 41 84  1  0
 42 85  1  1
 47 89  1  1
 40 82  1  0
 39 79  1  0
 39 80  1  0
 39 81  1  0
 36 73  1  0
 36 74  1  0
 36 75  1  0
 37 76  1  0
 37 77  1  0
 37 78  1  0
 50 90  1  0
 50 91  1  0
 50 92  1  0
 12 58  1  0
 13 59  1  0
 14 60  1  0
 15 61  1  0
 16 62  1  0
 45 86  1  0
 45 87  1  0
 45 88  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      -0.274   3.372  -2.031  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.948   2.364  -1.149  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.014   1.825  -1.409  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.212   2.173  -0.026  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.717   1.237   0.944  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.431   0.529   1.746  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.074  -0.586   0.829  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.184  -0.148  -0.545  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.216  -0.656  -1.260  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.114  -1.360  -0.831  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.119  -0.200  -2.665  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.881   0.064  -3.266  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.828   0.485  -4.596  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.006   0.635  -5.327  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.240   0.357  -4.736  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.298  -0.066  -3.407  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.334  -1.960   0.848  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.787  -1.898  -0.072  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.213  -3.084  -0.577  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.734  -4.177  -0.324  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.337  -2.877  -1.513  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.935  -1.637  -1.748  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.983  -1.542  -2.661  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.399  -2.694  -3.309  0.00  0.00           C+0
HETATM   25  N   UNK     0      -3.845  -3.910  -3.107  0.00  0.00           N+0
HETATM   26  C   UNK     0      -2.829  -3.974  -2.209  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.196  -2.349   2.246  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.140  -1.234   2.706  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.972  -1.687   3.779  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.085  -2.379   3.402  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.874  -2.777   4.611  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.394  -2.646   2.250  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.085  -0.166   3.100  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.057  -0.930   3.640  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.888  -2.334   3.339  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.233  -2.955   2.935  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.465  -3.060   4.632  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.500   0.877   4.202  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.777   0.266   5.592  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.708   1.531   3.806  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.617   1.932   4.428  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.149   2.598   3.159  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.113   3.463   2.655  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.502   4.576   1.976  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.705   5.353   1.545  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.654   4.925   1.763  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.585   1.520   2.144  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.185   2.117   0.978  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.473   2.537   1.107  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.944   3.143  -0.179  0.00  0.00           C+0
HETATM   51  O   UNK     0       4.160   2.412   2.111  0.00  0.00           O+0
HETATM   52  H   UNK     0      -0.734   3.349  -3.023  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.785   3.124  -2.142  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.389   4.370  -1.603  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.381   1.809   1.589  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.340   0.495   0.441  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.086  -0.743   1.211  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.046  -0.069  -2.714  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.133   0.687  -5.064  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.964   0.958  -6.365  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.155   0.463  -5.313  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.261  -0.290  -2.953  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.032  -2.718   0.474  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.604  -0.742  -1.231  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.464  -0.590  -2.857  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.214  -2.670  -4.028  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.410  -4.968  -2.069  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.699  -3.321   2.207  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.809  -0.860   1.930  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.179  -1.885   5.164  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.772  -3.316   4.296  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.274  -3.436   5.244  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.948  -2.899   3.764  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.112  -4.008   2.657  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.725  -2.441   2.110  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.197  -4.102   4.431  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.286  -3.055   5.360  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.364  -2.582   5.153  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.057  -0.343   5.951  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.943   1.060   6.331  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.695  -0.324   5.618  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.916   2.216   4.467  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.234   2.723   5.087  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.462   1.458   4.945  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.009   3.216   3.446  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.161   5.835   2.413  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.403   6.119   0.825  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.423   4.691   1.054  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.365   0.921   2.636  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.242   3.913  -0.509  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.043   2.364  -0.939  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.918   3.614  -0.022  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    3    1    4                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   55   56                                             
CONECT    6    5    7   33   47                                             
CONECT    7    8   17    6   57                                             
CONECT    8    7    9                                                       
CONECT    9    8   11   10                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13   58                                                  
CONECT   13   12   14   59                                                  
CONECT   14   13   15   60                                                  
CONECT   15   14   16   61                                                  
CONECT   16   15   11   62                                                  
CONECT   17   27    7   18   63                                             
CONECT   18   17   19                                                       
CONECT   19   20   18   21                                                  
CONECT   20   19                                                            
CONECT   21   22   19   26                                                  
CONECT   22   23   21   64                                                  
CONECT   23   22   24   65                                                  
CONECT   24   25   23   66                                                  
CONECT   25   26   24                                                       
CONECT   26   25   21   67                                                  
CONECT   27   35   17   28   68                                             
CONECT   28   29   27   33   69                                             
CONECT   29   30   28                                                       
CONECT   30   31   32   29                                                  
CONECT   31   30   70   71   72                                             
CONECT   32   30                                                            
CONECT   33   34   28    6   38                                             
CONECT   34   33   35                                                       
CONECT   35   27   34   37   36                                             
CONECT   36   35   73   74   75                                             
CONECT   37   35   76   77   78                                             
CONECT   38   40   39   33   41                                             
CONECT   39   38   79   80   81                                             
CONECT   40   38   82                                                       
CONECT   41   42   38   83   84                                             
CONECT   42   41   47   43   85                                             
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44   86   87   88                                             
CONECT   46   44                                                            
CONECT   47   42   48    6   89                                             
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49   90   91   92                                             
CONECT   51   49                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    5                                                            
CONECT   56    5                                                            
CONECT   57    7                                                            
CONECT   58   12                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   36                                                            
CONECT   74   36                                                            
CONECT   75   36                                                            
CONECT   76   37                                                            
CONECT   77   37                                                            
CONECT   78   37                                                            
CONECT   79   39                                                            
CONECT   80   39                                                            
CONECT   81   39                                                            
CONECT   82   40                                                            
CONECT   83   41                                                            
CONECT   84   41                                                            
CONECT   85   42                                                            
CONECT   86   45                                                            
CONECT   87   45                                                            
CONECT   88   45                                                            
CONECT   89   47                                                            
CONECT   90   50                                                            
CONECT   91   50                                                            
CONECT   92   50                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  192    0
END

RDKit          3D

92 96  0  0  0  0  0  0  0  0999 V2000
   -0.2744    3.3717   -2.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482    2.3642   -1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144    1.8246   -1.4087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120    2.1728   -0.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170    1.2369    0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310    0.5288    1.7465 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0737   -0.5856    0.8293 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1843   -0.1479   -0.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164   -0.6558   -1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143   -1.3598   -0.8306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1188   -0.2000   -2.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811    0.0643   -3.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281    0.4850   -4.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0065    0.6346   -5.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397    0.3570   -4.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976   -0.0655   -3.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336   -1.9595    0.8483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7867   -1.8984   -0.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128   -3.0839   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341   -4.1774   -0.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373   -2.8770   -1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -1.6369   -1.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9834   -1.5422   -2.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994   -2.6942   -3.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454   -3.9095   -3.1074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8291   -3.9739   -2.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964   -2.3492    2.2463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1401   -1.2336    2.7062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9725   -1.6872    3.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0850   -2.3790    3.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738   -2.7771    4.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3945   -2.6462    2.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849   -0.1659    3.1003 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0566   -0.9302    3.6404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877   -2.3342    3.3387 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2327   -2.9550    2.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653   -3.0600    4.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004    0.8773    4.2024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7771    0.2660    5.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7077    1.5310    3.8056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166    1.9320    4.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492    2.5977    3.1588 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1130    3.4635    2.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5019    4.5758    1.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047    5.3531    1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536    4.9247    1.7629 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845    1.5195    2.1445 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1846    2.1169    0.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734    2.5369    1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9443    3.1430   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600    2.4124    2.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339    3.3494   -3.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7848    3.1242   -2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887    4.3703   -1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809    1.8094    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402    0.4950    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863   -0.7428    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460   -0.0686   -2.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326    0.6867   -5.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    0.9577   -6.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1555    0.4629   -5.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2608   -0.2900   -2.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325   -2.7178    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6045   -0.7418   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4638   -0.5895   -2.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2138   -2.6696   -4.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104   -4.9678   -2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986   -3.3214    2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -0.8598    1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1793   -1.8853    5.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7717   -3.3163    4.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737   -3.4358    5.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480   -2.8989    3.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121   -4.0075    2.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248   -2.4405    2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966   -4.1024    4.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2856   -3.0552    5.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3640   -2.5819    5.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572   -0.3431    5.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430    1.0604    6.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951   -0.3241    5.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160    2.2159    4.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2335    2.7228    5.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617    1.4583    4.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085    3.2157    3.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1612    5.8345    2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033    6.1194    0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229    4.6915    1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647    0.9206    2.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2417    3.9125   -0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0429    2.3640   -0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9185    3.6143   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
 41 42  1  0
 42 47  1  0
 30 31  1  0
 27 35  1  0
 23 22  2  0
 33 34  1  1
 30 32  2  0
 38 40  1  6
  7  8  1  0
  6  5  1  6
 22 21  1  0
 47 48  1  0
 30 29  1  0
 38 39  1  0
 35 34  1  0
 28 29  1  0
 35 37  1  1
 17 27  1  0
 35 36  1  0
 26 25  1  0
  4  5  1  0
 19 20  2  0
 48 49  1  0
  2  3  2  0
 49 50  1  0
 17  7  1  0
 49 51  2  0
 27 28  1  0
 17 18  1  0
 28 33  1  0
  8  9  1  0
 18 19  1  0
  6  7  1  0
  9 11  1  0
  6 33  1  0
 11 12  2  0
 25 24  2  0
 12 13  1  0
  2  1  1  0
 13 14  2  0
  4  2  1  0
 14 15  1  0
 19 21  1  0
 15 16  2  0
 16 11  1  0
 24 23  1  0
  9 10  2  0
 21 26  2  0
 42 43  1  0
  6 47  1  0
 43 44  1  0
 33 38  1  0
 44 45  1  0
 38 41  1  0
 44 46  2  0
 26 67  1  0
 24 66  1  0
 23 65  1  0
 22 64  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  5 55  1  0
  5 56  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 17 63  1  6
 27 68  1  6
 28 69  1  6
  7 57  1  1
 41 83  1  0
 41 84  1  0
 42 85  1  1
 47 89  1  1
 40 82  1  0
 39 79  1  0
 39 80  1  0
 39 81  1  0
 36 73  1  0
 36 74  1  0
 36 75  1  0
 37 76  1  0
 37 77  1  0
 37 78  1  0
 50 90  1  0
 50 91  1  0
 50 92  1  0
 12 58  1  0
 13 59  1  0
 14 60  1  0
 15 61  1  0
 16 62  1  0
 45 86  1  0
 45 87  1  0
 45 88  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₁NO₁₄

Average Mass

711.7170 Da

Monoisotopic Mass

711.25271 Da

IUPAC Name

(1S,2R,4S,5R,6S,7S,8R,9R,12R)-4,5,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl pyridine-3-carboxylate

Traditional Name

(1S,2R,4S,5R,6S,7S,8R,9R,12R)-4,5,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]([H])(OC(=O)C3=C([H])N=C([H])C([H])=C3[H])[C@]3([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]12OC3(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C36H41NO14/c1-19(38)45-18-35-28(47-21(3)40)25(46-20(2)39)16-34(7,44)36(35)29(48-22(4)41)26(33(5,6)51-36)27(49-32(43)24-14-11-15-37-17-24)30(35)50-31(42)23-12-9-8-10-13-23/h8-15,17,25-30,44H,16,18H2,1-7H3/t25-,26+,27+,28-,29+,30+,34+,35-,36-/m0/s1

InChI Key

XEBVXBYLWUNWIT-GNCWTTNISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃(C) / C₅D₅N(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃(C) / C₅D₅N(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃(C) / C₅D₅N(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃(C) / C₅D₅N(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃(C) / C₅D₅N(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃(C) / C₅D₅N(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃(C) / C₅D₅N(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃(C) / C₅D₅N(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃(C) / C₅D₅N(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃(C) / C₅D₅N(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃(C) / C₅D₅N(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃(C) / C₅D₅N(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃(C) / C₅D₅N(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃(C) / C₅D₅N(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃(C) / C₅D₅N(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃(C) / C₅D₅N(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃(C) / C₅D₅N(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃(C) / C₅D₅N(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃(C) / C₅D₅N(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃(C) / C₅D₅N(H), 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
Tripterygium wilfordii	JEOL database	Duan, H, -Q., et al, Phytochemistry 56, 341 (2001)

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	2.64	ALOGPS
logP	1.6	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	13.67	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	200.15 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	170.53 m³·mol⁻¹	ChemAxon
Polarizability	70.08 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

Not Available

References

General References

Duan, H, -Q., et al. (2001). Duan, H, -Q., et al, Phytochemistry 56, 341 (2001) . Phytochem..

Showing NP-Card for 1beta,2beta,5alpha,11-Tetraacetoxy-8alpha-benzoyl-4-hydroxy-7beta-nicotin+ (NP0031344)

MOL for NP0031344 (1beta,2beta,5alpha,11-Tetraacetoxy-8alpha-benzoyl-4-hydroxy-7beta-nicotin+)

3D MOL for NP0031344 (1beta,2beta,5alpha,11-Tetraacetoxy-8alpha-benzoyl-4-hydroxy-7beta-nicotin+)

3D SDF for NP0031344 (1beta,2beta,5alpha,11-Tetraacetoxy-8alpha-benzoyl-4-hydroxy-7beta-nicotin+)

3D-SDF for NP0031344 (1beta,2beta,5alpha,11-Tetraacetoxy-8alpha-benzoyl-4-hydroxy-7beta-nicotin+)

PDB for NP0031344 (1beta,2beta,5alpha,11-Tetraacetoxy-8alpha-benzoyl-4-hydroxy-7beta-nicotin+)

3D PDB for NP0031344 (1beta,2beta,5alpha,11-Tetraacetoxy-8alpha-benzoyl-4-hydroxy-7beta-nicotin+)

SMILES for NP0031344 (1beta,2beta,5alpha,11-Tetraacetoxy-8alpha-benzoyl-4-hydroxy-7beta-nicotin+)

INCHI for NP0031344 (1beta,2beta,5alpha,11-Tetraacetoxy-8alpha-benzoyl-4-hydroxy-7beta-nicotin+)

Structure for NP0031344 (1beta,2beta,5alpha,11-Tetraacetoxy-8alpha-benzoyl-4-hydroxy-7beta-nicotin+)

3D Structure for NP0031344 (1beta,2beta,5alpha,11-Tetraacetoxy-8alpha-benzoyl-4-hydroxy-7beta-nicotin+)