NP-MRD: Showing NP-Card for 7beta,9alpha,14beta-triacetoxy-3beta-benzoyloxy-12beta,15beta-epoxy-11bet+ (NP0033774)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 17:41:51 UTC

Updated at

2021-06-30 00:03:45 UTC

NP-MRD ID

NP0033774

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7beta,9alpha,14beta-triacetoxy-3beta-benzoyloxy-12beta,15beta-epoxy-11bet+

Provided By

JEOL Database JEOL Logo

Description

7beta,9alpha,14beta-triacetoxy-3beta-benzoyloxy-12beta,15beta-epoxy-11bet+ is found in Euphorbia helioscopia. 7beta,9alpha,14beta-triacetoxy-3beta-benzoyloxy-12beta,15beta-epoxy-11bet+ was first documented in 2008 (Lu, Z. -O., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119413D          

 87 90  0  0  0  0            999 V2000
   -2.6244    5.1801   -2.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5127    3.6949   -2.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1574    3.0296   -3.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5878    3.2053   -1.9273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888    1.7902   -1.9692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5488    1.3104   -3.1648 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5919    2.2563   -3.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148   -0.0501   -2.6220 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2937    0.2425   -1.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970    1.2415   -0.7471 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1749    2.2997    0.0547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8489    2.8845    1.0480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2245    3.1954    2.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314    1.8808    1.0603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5221    1.6318    2.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7120    0.9833    2.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3997    0.6561    1.4941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0829    0.7157    3.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453    1.0498    4.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6408    0.7722    6.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702    0.1612    6.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7078   -0.1752    5.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3161    0.1001    4.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038    0.6131    0.3402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7452   -0.3286    1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167   -1.6505    1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1956   -2.4106    2.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -2.4600   -0.0973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0348   -3.3047    0.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504   -3.5569   -0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1060   -4.3761    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1048   -3.1858   -1.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095   -3.3676   -0.7256 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2907   -2.6921   -1.4725 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3675   -3.6780   -1.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460   -3.4491   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736   -4.5365   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946   -2.5121    0.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188   -2.3463   -3.0226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1029   -3.0475   -3.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520   -2.8570   -3.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268   -0.7988   -3.3192 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2723   -0.1752   -2.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3834    5.5606   -3.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284    5.4239   -1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6673    5.6500   -2.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682    1.2914   -2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774    1.1830   -4.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966    2.4060   -2.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525    1.8637   -4.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077    3.2375   -3.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061   -0.6835   -2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198    1.8356    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107    3.0806   -0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224    3.8343    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569    3.6591    3.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606    2.2957    2.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096    3.8959    2.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405    2.3276    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816    1.5238    4.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9886    1.0321    7.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757   -0.0539    7.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6659   -0.6522    5.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9767   -0.1673    3.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    0.0579   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556    0.1351    2.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827   -2.7399    1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3848   -3.2888    2.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437   -1.8020    3.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3683   -1.7976   -0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9286   -4.5553   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6892   -5.3395    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4971   -3.8349    1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134   -4.0093    0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703   -4.1102   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948   -1.7925   -0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1715   -4.3333    0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -5.4972   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8094   -4.5638   -1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125   -4.1377   -3.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906   -2.7983   -4.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434   -2.7580   -3.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -2.4566   -3.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838   -2.5577   -4.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173   -3.9512   -3.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045   -0.6722   -4.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942    0.0712   -2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 26  1  0  0  0  0
 28 29  1  0  0  0  0
 24 10  1  0  0  0  0
 10  9  1  0  0  0  0
  8  9  1  0  0  0  0
 34 33  1  0  0  0  0
 26 27  1  0  0  0  0
 33 28  1  0  0  0  0
 39 41  1  6  0  0  0
 34 35  1  0  0  0  0
  8 42  1  0  0  0  0
 24 65  1  6  0  0  0
 42 39  1  0  0  0  0
  4  2  1  0  0  0  0
 10 11  1  1  0  0  0
  2  1  1  0  0  0  0
 11 12  1  0  0  0  0
 35 36  1  0  0  0  0
 12 14  1  0  0  0  0
 36 38  2  0  0  0  0
 14 24  1  0  0  0  0
 29 30  1  0  0  0  0
 39 34  1  0  0  0  0
 30 31  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
  5  6  1  0  0  0  0
  2  3  2  0  0  0  0
 14 15  1  0  0  0  0
 36 37  1  0  0  0  0
  6  8  1  0  0  0  0
 30 32  2  0  0  0  0
  5  4  1  0  0  0  0
 16 17  2  0  0  0  0
 26 25  2  0  0  0  0
  6  7  1  0  0  0  0
 18 19  2  0  0  0  0
 25 24  1  0  0  0  0
 19 20  1  0  0  0  0
 42 43  1  0  0  0  0
 20 21  2  0  0  0  0
 10  5  1  0  0  0  0
 21 22  1  0  0  0  0
 39 40  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
  8 52  1  1  0  0  0
 42 86  1  6  0  0  0
 34 76  1  1  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 28 70  1  6  0  0  0
  5 47  1  6  0  0  0
  6 48  1  6  0  0  0
 25 66  1  0  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 12 55  1  6  0  0  0
 14 59  1  6  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 13 58  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
 43 87  1  0  0  0  0
 40 80  1  0  0  0  0
 40 81  1  0  0  0  0
 40 82  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 41 83  1  0  0  0  0
 41 84  1  0  0  0  0
 41 85  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
 37 79  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
M  END

     RDKit          3D

 87 90  0  0  0  0  0  0  0  0999 V2000
   -2.6244    5.1801   -2.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5127    3.6949   -2.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1574    3.0296   -3.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5878    3.2053   -1.9273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888    1.7902   -1.9692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5488    1.3104   -3.1648 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5919    2.2563   -3.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148   -0.0501   -2.6220 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2937    0.2425   -1.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970    1.2415   -0.7471 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1749    2.2997    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8489    2.8845    1.0480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2245    3.1954    2.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314    1.8808    1.0603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5221    1.6318    2.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7120    0.9833    2.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3997    0.6561    1.4941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0829    0.7157    3.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453    1.0498    4.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6408    0.7722    6.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702    0.1612    6.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7078   -0.1752    5.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3161    0.1001    4.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038    0.6131    0.3402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7452   -0.3286    1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167   -1.6505    1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1956   -2.4106    2.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -2.4600   -0.0973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0348   -3.3047    0.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504   -3.5569   -0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1060   -4.3761    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1048   -3.1858   -1.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095   -3.3676   -0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907   -2.6921   -1.4725 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3675   -3.6780   -1.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460   -3.4491   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736   -4.5365   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946   -2.5121    0.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188   -2.3463   -3.0226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1029   -3.0475   -3.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520   -2.8570   -3.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268   -0.7988   -3.3192 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2723   -0.1752   -2.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3834    5.5606   -3.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284    5.4239   -1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6673    5.6500   -2.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682    1.2914   -2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774    1.1830   -4.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966    2.4060   -2.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525    1.8637   -4.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077    3.2375   -3.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061   -0.6835   -2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198    1.8356    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107    3.0806   -0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224    3.8343    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569    3.6591    3.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606    2.2957    2.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096    3.8959    2.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405    2.3276    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816    1.5238    4.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9886    1.0321    7.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757   -0.0539    7.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6659   -0.6522    5.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9767   -0.1673    3.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    0.0579   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556    0.1351    2.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827   -2.7399    1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3848   -3.2888    2.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437   -1.8020    3.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3683   -1.7976   -0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9286   -4.5553   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6892   -5.3395    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4971   -3.8349    1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134   -4.0093    0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703   -4.1102   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948   -1.7925   -0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1715   -4.3333    0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -5.4972   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8094   -4.5638   -1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125   -4.1377   -3.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906   -2.7983   -4.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434   -2.7580   -3.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -2.4566   -3.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838   -2.5577   -4.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173   -3.9512   -3.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045   -0.6722   -4.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942    0.0712   -2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 26  1  0
 28 29  1  0
 24 10  1  0
 10  9  1  0
  8  9  1  0
 34 33  1  0
 26 27  1  0
 33 28  1  0
 39 41  1  6
 34 35  1  0
  8 42  1  0
 24 65  1  6
 42 39  1  0
  4  2  1  0
 10 11  1  1
  2  1  1  0
 11 12  1  0
 35 36  1  0
 12 14  1  0
 36 38  2  0
 14 24  1  0
 29 30  1  0
 39 34  1  0
 30 31  1  0
 12 13  1  0
 15 16  1  0
 16 18  1  0
  5  6  1  0
  2  3  2  0
 14 15  1  0
 36 37  1  0
  6  8  1  0
 30 32  2  0
  5  4  1  0
 16 17  2  0
 26 25  2  0
  6  7  1  0
 18 19  2  0
 25 24  1  0
 19 20  1  0
 42 43  1  0
 20 21  2  0
 10  5  1  0
 21 22  1  0
 39 40  1  0
 22 23  2  0
 23 18  1  0
  8 52  1  1
 42 86  1  6
 34 76  1  1
 33 74  1  0
 33 75  1  0
 28 70  1  6
  5 47  1  6
  6 48  1  6
 25 66  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  6
 14 59  1  6
 13 56  1  0
 13 57  1  0
 13 58  1  0
  7 49  1  0
  7 50  1  0
  7 51  1  0
 43 87  1  0
 40 80  1  0
 40 81  1  0
 40 82  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 41 83  1  0
 41 84  1  0
 41 85  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
 31 71  1  0
 31 72  1  0
 31 73  1  0
 37 77  1  0
 37 78  1  0
 37 79  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  0
M  END


  Mrv1652306202119413D          

 87 90  0  0  0  0            999 V2000
   -2.6244    5.1801   -2.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5127    3.6949   -2.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1574    3.0296   -3.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5878    3.2053   -1.9273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888    1.7902   -1.9692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5488    1.3104   -3.1648 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5919    2.2563   -3.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148   -0.0501   -2.6220 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2937    0.2425   -1.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970    1.2415   -0.7471 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1749    2.2997    0.0547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8489    2.8845    1.0480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2245    3.1954    2.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314    1.8808    1.0603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5221    1.6318    2.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7120    0.9833    2.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3997    0.6561    1.4941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0829    0.7157    3.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453    1.0498    4.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6408    0.7722    6.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702    0.1612    6.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7078   -0.1752    5.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3161    0.1001    4.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038    0.6131    0.3402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7452   -0.3286    1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167   -1.6505    1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1956   -2.4106    2.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -2.4600   -0.0973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0348   -3.3047    0.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504   -3.5569   -0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1060   -4.3761    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1048   -3.1858   -1.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095   -3.3676   -0.7256 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2907   -2.6921   -1.4725 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3675   -3.6780   -1.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460   -3.4491   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736   -4.5365   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946   -2.5121    0.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188   -2.3463   -3.0226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1029   -3.0475   -3.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520   -2.8570   -3.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268   -0.7988   -3.3192 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2723   -0.1752   -2.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3834    5.5606   -3.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284    5.4239   -1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6673    5.6500   -2.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682    1.2914   -2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774    1.1830   -4.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966    2.4060   -2.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525    1.8637   -4.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077    3.2375   -3.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061   -0.6835   -2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198    1.8356    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107    3.0806   -0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224    3.8343    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569    3.6591    3.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606    2.2957    2.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096    3.8959    2.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405    2.3276    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816    1.5238    4.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9886    1.0321    7.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757   -0.0539    7.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6659   -0.6522    5.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9767   -0.1673    3.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    0.0579   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556    0.1351    2.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827   -2.7399    1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3848   -3.2888    2.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437   -1.8020    3.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3683   -1.7976   -0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9286   -4.5553   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6892   -5.3395    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4971   -3.8349    1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134   -4.0093    0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703   -4.1102   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948   -1.7925   -0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1715   -4.3333    0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -5.4972   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8094   -4.5638   -1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125   -4.1377   -3.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906   -2.7983   -4.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434   -2.7580   -3.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -2.4566   -3.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838   -2.5577   -4.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173   -3.9512   -3.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045   -0.6722   -4.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942    0.0712   -2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 26  1  0  0  0  0
 28 29  1  0  0  0  0
 24 10  1  0  0  0  0
 10  9  1  0  0  0  0
  8  9  1  0  0  0  0
 34 33  1  0  0  0  0
 26 27  1  0  0  0  0
 33 28  1  0  0  0  0
 39 41  1  6  0  0  0
 34 35  1  0  0  0  0
  8 42  1  0  0  0  0
 24 65  1  6  0  0  0
 42 39  1  0  0  0  0
  4  2  1  0  0  0  0
 10 11  1  1  0  0  0
  2  1  1  0  0  0  0
 11 12  1  0  0  0  0
 35 36  1  0  0  0  0
 12 14  1  0  0  0  0
 36 38  2  0  0  0  0
 14 24  1  0  0  0  0
 29 30  1  0  0  0  0
 39 34  1  0  0  0  0
 30 31  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
  5  6  1  0  0  0  0
  2  3  2  0  0  0  0
 14 15  1  0  0  0  0
 36 37  1  0  0  0  0
  6  8  1  0  0  0  0
 30 32  2  0  0  0  0
  5  4  1  0  0  0  0
 16 17  2  0  0  0  0
 26 25  2  0  0  0  0
  6  7  1  0  0  0  0
 18 19  2  0  0  0  0
 25 24  1  0  0  0  0
 19 20  1  0  0  0  0
 42 43  1  0  0  0  0
 20 21  2  0  0  0  0
 10  5  1  0  0  0  0
 21 22  1  0  0  0  0
 39 40  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
  8 52  1  1  0  0  0
 42 86  1  6  0  0  0
 34 76  1  1  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 28 70  1  6  0  0  0
  5 47  1  6  0  0  0
  6 48  1  6  0  0  0
 25 66  1  0  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 12 55  1  6  0  0  0
 14 59  1  6  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 13 58  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
 43 87  1  0  0  0  0
 40 80  1  0  0  0  0
 40 81  1  0  0  0  0
 40 82  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 41 83  1  0  0  0  0
 41 84  1  0  0  0  0
 41 85  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
 37 79  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033774

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@@]2([H])O[C@@]3(C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C4=C([H])C([H])=C([H])C([H])=C4[H])[C@]3([H])\C([H])=C(C([H])([H])[H])/[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H44O10/c1-17-14-24-27(42-31(38)23-12-10-9-11-13-23)18(2)16-33(24)30(41-22(6)36)19(3)28(43-33)29(37)32(7,8)26(40-21(5)35)15-25(17)39-20(4)34/h9-14,18-19,24-30,37H,15-16H2,1-8H3/b17-14-/t18-,19-,24-,25+,26+,27-,28-,29+,30-,33+/m0/s1

> <INCHI_KEY>
MATMMZLIQOKUNK-YENHBBBJSA-N

> <FORMULA>
C33H44O10

> <MOLECULAR_WEIGHT>
600.705

> <EXACT_MASS>
600.293447617

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
64.11931888468311

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,4S,5S,6Z,8R,10R,12S,13S,14S,15S)-8,10,15-tris(acetyloxy)-12-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.0^{1,5}]hexadec-6-en-4-yl benzoate

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.6126430819999995

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.67784425400411

> <JCHEM_PKA_STRONGEST_BASIC>
-3.377110923298603

> <JCHEM_POLAR_SURFACE_AREA>
134.66

> <JCHEM_REFRACTIVITY>
154.54280000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4S,5S,6Z,8R,10R,12S,13S,14S,15S)-8,10,15-tris(acetyloxy)-12-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.0^{1,5}]hexadec-6-en-4-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 90  0  0  0  0  0  0  0  0999 V2000
   -2.6244    5.1801   -2.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5127    3.6949   -2.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1574    3.0296   -3.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5878    3.2053   -1.9273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888    1.7902   -1.9692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5488    1.3104   -3.1648 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5919    2.2563   -3.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148   -0.0501   -2.6220 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2937    0.2425   -1.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970    1.2415   -0.7471 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1749    2.2997    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8489    2.8845    1.0480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2245    3.1954    2.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314    1.8808    1.0603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5221    1.6318    2.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7120    0.9833    2.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3997    0.6561    1.4941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0829    0.7157    3.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453    1.0498    4.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6408    0.7722    6.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702    0.1612    6.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7078   -0.1752    5.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3161    0.1001    4.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038    0.6131    0.3402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7452   -0.3286    1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167   -1.6505    1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1956   -2.4106    2.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -2.4600   -0.0973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0348   -3.3047    0.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504   -3.5569   -0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1060   -4.3761    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1048   -3.1858   -1.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095   -3.3676   -0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907   -2.6921   -1.4725 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3675   -3.6780   -1.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460   -3.4491   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736   -4.5365   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946   -2.5121    0.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188   -2.3463   -3.0226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1029   -3.0475   -3.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520   -2.8570   -3.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268   -0.7988   -3.3192 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2723   -0.1752   -2.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3834    5.5606   -3.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284    5.4239   -1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6673    5.6500   -2.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682    1.2914   -2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774    1.1830   -4.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966    2.4060   -2.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525    1.8637   -4.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077    3.2375   -3.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061   -0.6835   -2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198    1.8356    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107    3.0806   -0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224    3.8343    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569    3.6591    3.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606    2.2957    2.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096    3.8959    2.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405    2.3276    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816    1.5238    4.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9886    1.0321    7.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757   -0.0539    7.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6659   -0.6522    5.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9767   -0.1673    3.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    0.0579   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556    0.1351    2.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827   -2.7399    1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3848   -3.2888    2.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437   -1.8020    3.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3683   -1.7976   -0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9286   -4.5553   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6892   -5.3395    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4971   -3.8349    1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134   -4.0093    0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703   -4.1102   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948   -1.7925   -0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1715   -4.3333    0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -5.4972   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8094   -4.5638   -1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125   -4.1377   -3.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906   -2.7983   -4.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434   -2.7580   -3.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -2.4566   -3.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838   -2.5577   -4.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173   -3.9512   -3.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045   -0.6722   -4.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942    0.0712   -2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 26  1  0
 28 29  1  0
 24 10  1  0
 10  9  1  0
  8  9  1  0
 34 33  1  0
 26 27  1  0
 33 28  1  0
 39 41  1  6
 34 35  1  0
  8 42  1  0
 24 65  1  6
 42 39  1  0
  4  2  1  0
 10 11  1  1
  2  1  1  0
 11 12  1  0
 35 36  1  0
 12 14  1  0
 36 38  2  0
 14 24  1  0
 29 30  1  0
 39 34  1  0
 30 31  1  0
 12 13  1  0
 15 16  1  0
 16 18  1  0
  5  6  1  0
  2  3  2  0
 14 15  1  0
 36 37  1  0
  6  8  1  0
 30 32  2  0
  5  4  1  0
 16 17  2  0
 26 25  2  0
  6  7  1  0
 18 19  2  0
 25 24  1  0
 19 20  1  0
 42 43  1  0
 20 21  2  0
 10  5  1  0
 21 22  1  0
 39 40  1  0
 22 23  2  0
 23 18  1  0
  8 52  1  1
 42 86  1  6
 34 76  1  1
 33 74  1  0
 33 75  1  0
 28 70  1  6
  5 47  1  6
  6 48  1  6
 25 66  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  6
 14 59  1  6
 13 56  1  0
 13 57  1  0
 13 58  1  0
  7 49  1  0
  7 50  1  0
  7 51  1  0
 43 87  1  0
 40 80  1  0
 40 81  1  0
 40 82  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 41 83  1  0
 41 84  1  0
 41 85  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
 31 71  1  0
 31 72  1  0
 31 73  1  0
 37 77  1  0
 37 78  1  0
 37 79  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  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      -2.624   5.180  -2.644  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.513   3.695  -2.799  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.157   3.030  -3.595  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.588   3.205  -1.927  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.389   1.790  -1.969  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.549   1.310  -3.165  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.592   2.256  -3.539  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.115  -0.050  -2.622  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.294   0.243  -1.273  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.597   1.242  -0.747  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.175   2.300   0.055  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.849   2.885   1.048  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.225   3.195   2.403  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.031   1.881   1.060  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.522   1.632   2.381  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.712   0.983   2.448  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.400   0.656   1.494  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.083   0.716   3.864  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.245   1.050   4.937  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.641   0.772   6.248  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.870   0.161   6.493  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.708  -0.175   5.431  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.316   0.100   4.119  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.504   0.613   0.340  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.745  -0.329   1.276  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.517  -1.651   1.111  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.196  -2.411   2.205  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.967  -2.460  -0.097  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.035  -3.305   0.395  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.050  -3.557  -0.471  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.106  -4.376   0.205  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.105  -3.186  -1.635  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.110  -3.368  -0.726  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.291  -2.692  -1.472  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.368  -3.678  -1.363  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.346  -3.449  -0.446  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.374  -4.537  -0.523  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.395  -2.512   0.337  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.119  -2.346  -3.023  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.103  -3.047  -3.657  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.352  -2.857  -3.833  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.027  -0.799  -3.319  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.272  -0.175  -2.972  0.00  0.00           O+0
HETATM   44  H   UNK     0      -3.383   5.561  -3.333  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.928   5.424  -1.623  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.667   5.650  -2.883  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.368   1.291  -2.001  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.177   1.183  -4.054  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.297   2.406  -2.716  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.153   1.864  -4.394  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.208   3.237  -3.835  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.006  -0.684  -2.595  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.020   1.836   0.580  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.611   3.081  -0.577  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.222   3.834   0.643  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.957   3.659   3.072  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.161   2.296   2.892  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.610   3.896   2.288  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.841   2.328   0.465  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.282   1.524   4.769  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.989   1.032   7.078  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.176  -0.054   7.514  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.666  -0.652   5.622  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.977  -0.167   3.296  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.341   0.058  -0.096  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.356   0.135   2.182  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.183  -2.740   1.871  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.385  -3.289   2.506  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.344  -1.802   3.104  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.368  -1.798  -0.861  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.929  -4.555  -0.493  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.689  -5.340   0.509  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.497  -3.835   1.070  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.513  -4.009   0.071  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.370  -4.110  -1.373  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.595  -1.793  -0.934  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.172  -4.333   0.197  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.915  -5.497  -0.276  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.809  -4.564  -1.525  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.013  -4.138  -3.592  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.191  -2.798  -4.721  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.043  -2.758  -3.186  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.293  -2.457  -3.440  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.284  -2.558  -4.886  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.417  -3.951  -3.819  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.905  -0.672  -4.402  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.194   0.071  -2.027  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    6    4   10   47                                             
CONECT    6    5    8    7   48                                             
CONECT    7    6   49   50   51                                             
CONECT    8    9   42    6   52                                             
CONECT    9   10    8                                                       
CONECT   10   24    9   11    5                                             
CONECT   11   10   12   53   54                                             
CONECT   12   11   14   13   55                                             
CONECT   13   12   56   57   58                                             
CONECT   14   12   24   15   59                                             
CONECT   15   16   14                                                       
CONECT   16   15   18   17                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20   60                                                  
CONECT   20   19   21   61                                                  
CONECT   21   20   22   62                                                  
CONECT   22   21   23   63                                                  
CONECT   23   22   18   64                                                  
CONECT   24   10   65   14   25                                             
CONECT   25   26   24   66                                                  
CONECT   26   28   27   25                                                  
CONECT   27   26   67   68   69                                             
CONECT   28   26   29   33   70                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   71   72   73                                             
CONECT   32   30                                                            
CONECT   33   34   28   74   75                                             
CONECT   34   33   35   39   76                                             
CONECT   35   34   36                                                       
CONECT   36   35   38   37                                                  
CONECT   37   36   77   78   79                                             
CONECT   38   36                                                            
CONECT   39   41   42   34   40                                             
CONECT   40   39   80   81   82                                             
CONECT   41   39   83   84   85                                             
CONECT   42    8   39   43   86                                             
CONECT   43   42   87                                                       
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49    7                                                            
CONECT   50    7                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   13                                                            
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   33                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   37                                                            
CONECT   78   37                                                            
CONECT   79   37                                                            
CONECT   80   40                                                            
CONECT   81   40                                                            
CONECT   82   40                                                            
CONECT   83   41                                                            
CONECT   84   41                                                            
CONECT   85   41                                                            
CONECT   86   42                                                            
CONECT   87   43                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  180    0
END

RDKit          3D

87 90  0  0  0  0  0  0  0  0999 V2000
   -2.6244    5.1801   -2.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5127    3.6949   -2.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1574    3.0296   -3.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5878    3.2053   -1.9273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888    1.7902   -1.9692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5488    1.3104   -3.1648 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5919    2.2563   -3.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148   -0.0501   -2.6220 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2937    0.2425   -1.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970    1.2415   -0.7471 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1749    2.2997    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8489    2.8845    1.0480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2245    3.1954    2.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314    1.8808    1.0603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5221    1.6318    2.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7120    0.9833    2.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3997    0.6561    1.4941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0829    0.7157    3.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453    1.0498    4.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6408    0.7722    6.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702    0.1612    6.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7078   -0.1752    5.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3161    0.1001    4.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038    0.6131    0.3402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7452   -0.3286    1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167   -1.6505    1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1956   -2.4106    2.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -2.4600   -0.0973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0348   -3.3047    0.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504   -3.5569   -0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1060   -4.3761    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1048   -3.1858   -1.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095   -3.3676   -0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907   -2.6921   -1.4725 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3675   -3.6780   -1.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460   -3.4491   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736   -4.5365   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946   -2.5121    0.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188   -2.3463   -3.0226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1029   -3.0475   -3.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520   -2.8570   -3.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268   -0.7988   -3.3192 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2723   -0.1752   -2.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3834    5.5606   -3.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284    5.4239   -1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6673    5.6500   -2.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682    1.2914   -2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774    1.1830   -4.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966    2.4060   -2.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525    1.8637   -4.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077    3.2375   -3.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061   -0.6835   -2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198    1.8356    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107    3.0806   -0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224    3.8343    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569    3.6591    3.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606    2.2957    2.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096    3.8959    2.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405    2.3276    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816    1.5238    4.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9886    1.0321    7.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757   -0.0539    7.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6659   -0.6522    5.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9767   -0.1673    3.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    0.0579   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556    0.1351    2.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827   -2.7399    1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3848   -3.2888    2.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437   -1.8020    3.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3683   -1.7976   -0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9286   -4.5553   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6892   -5.3395    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4971   -3.8349    1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134   -4.0093    0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703   -4.1102   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948   -1.7925   -0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1715   -4.3333    0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -5.4972   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8094   -4.5638   -1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125   -4.1377   -3.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906   -2.7983   -4.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434   -2.7580   -3.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -2.4566   -3.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838   -2.5577   -4.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173   -3.9512   -3.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045   -0.6722   -4.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942    0.0712   -2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 26  1  0
 28 29  1  0
 24 10  1  0
 10  9  1  0
  8  9  1  0
 34 33  1  0
 26 27  1  0
 33 28  1  0
 39 41  1  6
 34 35  1  0
  8 42  1  0
 24 65  1  6
 42 39  1  0
  4  2  1  0
 10 11  1  1
  2  1  1  0
 11 12  1  0
 35 36  1  0
 12 14  1  0
 36 38  2  0
 14 24  1  0
 29 30  1  0
 39 34  1  0
 30 31  1  0
 12 13  1  0
 15 16  1  0
 16 18  1  0
  5  6  1  0
  2  3  2  0
 14 15  1  0
 36 37  1  0
  6  8  1  0
 30 32  2  0
  5  4  1  0
 16 17  2  0
 26 25  2  0
  6  7  1  0
 18 19  2  0
 25 24  1  0
 19 20  1  0
 42 43  1  0
 20 21  2  0
 10  5  1  0
 21 22  1  0
 39 40  1  0
 22 23  2  0
 23 18  1  0
  8 52  1  1
 42 86  1  6
 34 76  1  1
 33 74  1  0
 33 75  1  0
 28 70  1  6
  5 47  1  6
  6 48  1  6
 25 66  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  6
 14 59  1  6
 13 56  1  0
 13 57  1  0
 13 58  1  0
  7 49  1  0
  7 50  1  0
  7 51  1  0
 43 87  1  0
 40 80  1  0
 40 81  1  0
 40 82  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 41 83  1  0
 41 84  1  0
 41 85  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
 31 71  1  0
 31 72  1  0
 31 73  1  0
 37 77  1  0
 37 78  1  0
 37 79  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₄O₁₀

Average Mass

600.7050 Da

Monoisotopic Mass

600.29345 Da

IUPAC Name

(1R,3S,4S,5S,6Z,8R,10R,12S,13S,14S,15S)-8,10,15-tris(acetyloxy)-12-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.0^{1,5}]hexadec-6-en-4-yl benzoate

Traditional Name

(1R,3S,4S,5S,6Z,8R,10R,12S,13S,14S,15S)-8,10,15-tris(acetyloxy)-12-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.0^{1,5}]hexadec-6-en-4-yl benzoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])[C@@]2([H])O[C@@]3(C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C4=C([H])C([H])=C([H])C([H])=C4[H])[C@]3([H])\C([H])=C(C([H])([H])[H])/[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C33H44O10/c1-17-14-24-27(42-31(38)23-12-10-9-11-13-23)18(2)16-33(24)30(41-22(6)36)19(3)28(43-33)29(37)32(7,8)26(40-21(5)35)15-25(17)39-20(4)34/h9-14,18-19,24-30,37H,15-16H2,1-8H3/b17-14-/t18-,19-,24-,25+,26+,27-,28-,29+,30-,33+/m0/s1

InChI Key

MATMMZLIQOKUNK-YENHBBBJSA-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
Euphorbia helioscopia	JEOL database	Lu, Z. -O., et al, J. Nat. Prod. 71, 873 (2008)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.56	ALOGPS
logP	3.61	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	13.68	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	134.66 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	154.54 m³·mol⁻¹	ChemAxon
Polarizability	64.12 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

Lu, Z. -O., et al. (2008). Lu, Z. -O., et al, J. Nat. Prod. 71, 873 (2008) . J. Nat. Prod..

Showing NP-Card for 7beta,9alpha,14beta-triacetoxy-3beta-benzoyloxy-12beta,15beta-epoxy-11bet+ (NP0033774)

MOL for NP0033774 (7beta,9alpha,14beta-triacetoxy-3beta-benzoyloxy-12beta,15beta-epoxy-11bet+)

3D MOL for NP0033774 (7beta,9alpha,14beta-triacetoxy-3beta-benzoyloxy-12beta,15beta-epoxy-11bet+)

3D SDF for NP0033774 (7beta,9alpha,14beta-triacetoxy-3beta-benzoyloxy-12beta,15beta-epoxy-11bet+)

3D-SDF for NP0033774 (7beta,9alpha,14beta-triacetoxy-3beta-benzoyloxy-12beta,15beta-epoxy-11bet+)

PDB for NP0033774 (7beta,9alpha,14beta-triacetoxy-3beta-benzoyloxy-12beta,15beta-epoxy-11bet+)

3D PDB for NP0033774 (7beta,9alpha,14beta-triacetoxy-3beta-benzoyloxy-12beta,15beta-epoxy-11bet+)

SMILES for NP0033774 (7beta,9alpha,14beta-triacetoxy-3beta-benzoyloxy-12beta,15beta-epoxy-11bet+)

INCHI for NP0033774 (7beta,9alpha,14beta-triacetoxy-3beta-benzoyloxy-12beta,15beta-epoxy-11bet+)

Structure for NP0033774 (7beta,9alpha,14beta-triacetoxy-3beta-benzoyloxy-12beta,15beta-epoxy-11bet+)

3D Structure for NP0033774 (7beta,9alpha,14beta-triacetoxy-3beta-benzoyloxy-12beta,15beta-epoxy-11bet+)