NP-MRD: Showing NP-Card for sinubrasolide E (NP0042912)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-21 00:27:28 UTC

Updated at

2021-06-30 00:18:17 UTC

NP-MRD ID

NP0042912

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sinubrasolide E

Provided By

JEOL Database JEOL Logo

Description

(1'S,2R,2'S,3R,4S,4'S,7'S,8'S,9'R,10'S,13'S,14'R)-7'-hydroxy-3,4,8',10',14'-pentamethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]Henicosane]-15',18'-diene-5,17'-dione belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. sinubrasolide E is found in Sinularia brassica. It was first documented in 2013 (Huang, C. -Y., et al.). Based on a literature review very few articles have been published on (1'S,2R,2'S,3R,4S,4'S,7'S,8'S,9'R,10'S,13'S,14'R)-7'-hydroxy-3,4,8',10',14'-pentamethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]Henicosane]-15',18'-diene-5,17'-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102273D          

 71 76  0  0  0  0            999 V2000
    2.7620   -1.8764   -0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -2.2052   -0.2108 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8927   -3.6015   -0.7135 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8888   -3.6167   -2.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302   -3.9491   -0.1313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3093   -4.6588    1.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930   -6.0000    0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186   -6.8441    1.6719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638   -6.2622   -0.5907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4856   -7.5279   -0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485   -4.9500   -0.9674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8483   -4.9181   -0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954   -2.7757    0.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1275   -1.7291   -0.7829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0639   -0.5640   -0.4183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1797    0.6651   -0.5787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6604    1.9986    0.0051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0499    2.3793   -0.5301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4998    3.7431   -0.0157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4654    4.7930   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977    5.8621   -1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013    6.8759   -1.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172    7.8534   -2.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073    6.6559   -1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    5.5934   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451    4.5249    0.1825 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0405    4.6190    1.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070    3.1049   -0.3370 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8195    2.6729    0.0986 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2193    1.2705   -0.3969 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1836    0.2028   -0.0101 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1887    0.0129    1.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3220   -1.1603   -0.7526 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4338   -2.7003   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591   -1.6912   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199   -0.9893   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893   -2.2433    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225   -4.3537   -0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108   -3.5263   -2.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723   -6.3655   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579   -7.6195   -1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8711   -8.4097   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3358   -7.5637   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2646   -4.7558   -2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840   -3.9455   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958   -5.6663   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0356   -5.1066    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772   -2.0988   -1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227   -0.5325   -1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4579   -0.6575    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676    0.8214   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7504    1.9023    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7895    1.6292   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380    2.3866   -1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6672    3.7029    1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4695    3.9883   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8028    6.0331   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3151    7.4006   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663    5.5051   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0271    4.5447    2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6375    3.8337    2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500    5.5797    2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711    3.1709   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091    2.7061    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614    3.3778   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0243    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348    1.3054   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1138    0.9130    2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953   -0.2353    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794   -0.7903    1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5860   -0.9359   -1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 29  1  0  0  0  0
 31 16  1  0  0  0  0
 22 21  1  0  0  0  0
 21 20  2  0  0  0  0
 26 25  1  0  0  0  0
 16 15  1  0  0  0  0
 15 14  1  0  0  0  0
 33 31  1  0  0  0  0
 26 20  1  0  0  0  0
 22 23  2  0  0  0  0
  9 11  1  0  0  0  0
 28 63  1  6  0  0  0
 11  5  1  0  0  0  0
 16 51  1  6  0  0  0
 24 22  1  0  0  0  0
 33 71  1  6  0  0  0
  5  6  1  1  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 17 52  1  1  0  0  0
 20 19  1  0  0  0  0
 31 32  1  1  0  0  0
 33 14  1  0  0  0  0
 19 18  1  0  0  0  0
 18 17  1  0  0  0  0
 28 17  1  0  0  0  0
  6  7  1  0  0  0  0
 33  2  1  0  0  0  0
 14 13  1  0  0  0  0
  5 13  1  0  0  0  0
  5  3  1  0  0  0  0
  3  2  1  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 24 25  2  0  0  0  0
  9 10  1  0  0  0  0
 28 29  1  0  0  0  0
  2  1  1  0  0  0  0
 17 16  1  0  0  0  0
  7  8  2  0  0  0  0
 31 30  1  0  0  0  0
  3  4  1  0  0  0  0
  9 40  1  6  0  0  0
 11 44  1  6  0  0  0
 24 58  1  0  0  0  0
 21 57  1  0  0  0  0
 25 59  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 14 48  1  6  0  0  0
  3 38  1  1  0  0  0
  2 37  1  1  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  4 39  1  0  0  0  0
M  END

     RDKit          3D

 71 76  0  0  0  0  0  0  0  0999 V2000
    2.7620   -1.8764   -0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -2.2052   -0.2108 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8927   -3.6015   -0.7135 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8888   -3.6167   -2.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302   -3.9491   -0.1313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3093   -4.6588    1.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930   -6.0000    0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186   -6.8441    1.6719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638   -6.2622   -0.5907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4856   -7.5279   -0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485   -4.9500   -0.9674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8483   -4.9181   -0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954   -2.7757    0.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1275   -1.7291   -0.7829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0639   -0.5640   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797    0.6651   -0.5787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6604    1.9986    0.0051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0499    2.3793   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4998    3.7431   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654    4.7930   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977    5.8621   -1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013    6.8759   -1.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172    7.8534   -2.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073    6.6559   -1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    5.5934   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451    4.5249    0.1825 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0405    4.6190    1.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070    3.1049   -0.3370 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8195    2.6729    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    1.2705   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836    0.2028   -0.0101 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1887    0.0129    1.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3220   -1.1603   -0.7526 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4338   -2.7003   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591   -1.6912   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199   -0.9893   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893   -2.2433    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225   -4.3537   -0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108   -3.5263   -2.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723   -6.3655   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579   -7.6195   -1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8711   -8.4097   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3358   -7.5637   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2646   -4.7558   -2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840   -3.9455   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958   -5.6663   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0356   -5.1066    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772   -2.0988   -1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227   -0.5325   -1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4579   -0.6575    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676    0.8214   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7504    1.9023    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7895    1.6292   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380    2.3866   -1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6672    3.7029    1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4695    3.9883   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8028    6.0331   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3151    7.4006   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663    5.5051   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0271    4.5447    2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6375    3.8337    2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500    5.5797    2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711    3.1709   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091    2.7061    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614    3.3778   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0243    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348    1.3054   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1138    0.9130    2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953   -0.2353    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794   -0.7903    1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5860   -0.9359   -1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 29  1  0
 31 16  1  0
 22 21  1  0
 21 20  2  0
 26 25  1  0
 16 15  1  0
 15 14  1  0
 33 31  1  0
 26 20  1  0
 22 23  2  0
  9 11  1  0
 28 63  1  6
 11  5  1  0
 16 51  1  6
 24 22  1  0
 33 71  1  6
  5  6  1  1
 26 27  1  1
 26 28  1  0
 17 52  1  1
 20 19  1  0
 31 32  1  1
 33 14  1  0
 19 18  1  0
 18 17  1  0
 28 17  1  0
  6  7  1  0
 33  2  1  0
 14 13  1  0
  5 13  1  0
  5  3  1  0
  3  2  1  0
  7  9  1  0
 11 12  1  0
 24 25  2  0
  9 10  1  0
 28 29  1  0
  2  1  1  0
 17 16  1  0
  7  8  2  0
 31 30  1  0
  3  4  1  0
  9 40  1  6
 11 44  1  6
 24 58  1  0
 21 57  1  0
 25 59  1  0
 19 55  1  0
 19 56  1  0
 18 53  1  0
 18 54  1  0
 30 66  1  0
 30 67  1  0
 29 64  1  0
 29 65  1  0
 15 49  1  0
 15 50  1  0
 27 60  1  0
 27 61  1  0
 27 62  1  0
 32 68  1  0
 32 69  1  0
 32 70  1  0
 14 48  1  6
  3 38  1  1
  2 37  1  1
 12 45  1  0
 12 46  1  0
 12 47  1  0
 10 41  1  0
 10 42  1  0
 10 43  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 39  1  0
M  END


  Mrv1652306212102273D          

 71 76  0  0  0  0            999 V2000
    2.7620   -1.8764   -0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -2.2052   -0.2108 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8927   -3.6015   -0.7135 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8888   -3.6167   -2.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302   -3.9491   -0.1313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3093   -4.6588    1.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930   -6.0000    0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186   -6.8441    1.6719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638   -6.2622   -0.5907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4856   -7.5279   -0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485   -4.9500   -0.9674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8483   -4.9181   -0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954   -2.7757    0.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1275   -1.7291   -0.7829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0639   -0.5640   -0.4183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1797    0.6651   -0.5787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6604    1.9986    0.0051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0499    2.3793   -0.5301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4998    3.7431   -0.0157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4654    4.7930   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977    5.8621   -1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013    6.8759   -1.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172    7.8534   -2.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073    6.6559   -1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    5.5934   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451    4.5249    0.1825 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0405    4.6190    1.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070    3.1049   -0.3370 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8195    2.6729    0.0986 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2193    1.2705   -0.3969 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1836    0.2028   -0.0101 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1887    0.0129    1.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3220   -1.1603   -0.7526 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4338   -2.7003   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591   -1.6912   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199   -0.9893   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893   -2.2433    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225   -4.3537   -0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108   -3.5263   -2.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723   -6.3655   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579   -7.6195   -1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8711   -8.4097   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3358   -7.5637   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2646   -4.7558   -2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840   -3.9455   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958   -5.6663   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0356   -5.1066    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772   -2.0988   -1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227   -0.5325   -1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4579   -0.6575    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676    0.8214   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7504    1.9023    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7895    1.6292   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380    2.3866   -1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6672    3.7029    1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4695    3.9883   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8028    6.0331   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3151    7.4006   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663    5.5051   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0271    4.5447    2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6375    3.8337    2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500    5.5797    2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711    3.1709   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091    2.7061    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614    3.3778   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0243    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348    1.3054   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1138    0.9130    2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953   -0.2353    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794   -0.7903    1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5860   -0.9359   -1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 29  1  0  0  0  0
 31 16  1  0  0  0  0
 22 21  1  0  0  0  0
 21 20  2  0  0  0  0
 26 25  1  0  0  0  0
 16 15  1  0  0  0  0
 15 14  1  0  0  0  0
 33 31  1  0  0  0  0
 26 20  1  0  0  0  0
 22 23  2  0  0  0  0
  9 11  1  0  0  0  0
 28 63  1  6  0  0  0
 11  5  1  0  0  0  0
 16 51  1  6  0  0  0
 24 22  1  0  0  0  0
 33 71  1  6  0  0  0
  5  6  1  1  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 17 52  1  1  0  0  0
 20 19  1  0  0  0  0
 31 32  1  1  0  0  0
 33 14  1  0  0  0  0
 19 18  1  0  0  0  0
 18 17  1  0  0  0  0
 28 17  1  0  0  0  0
  6  7  1  0  0  0  0
 33  2  1  0  0  0  0
 14 13  1  0  0  0  0
  5 13  1  0  0  0  0
  5  3  1  0  0  0  0
  3  2  1  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 24 25  2  0  0  0  0
  9 10  1  0  0  0  0
 28 29  1  0  0  0  0
  2  1  1  0  0  0  0
 17 16  1  0  0  0  0
  7  8  2  0  0  0  0
 31 30  1  0  0  0  0
  3  4  1  0  0  0  0
  9 40  1  6  0  0  0
 11 44  1  6  0  0  0
 24 58  1  0  0  0  0
 21 57  1  0  0  0  0
 25 59  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 14 48  1  6  0  0  0
  3 38  1  1  0  0  0
  2 37  1  1  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  4 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042912

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])[C@@]([H])(O[C@]11OC(=O)[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])[C@@]1([H])[C@]3([H])C([H])([H])C([H])([H])C4=C([H])C(=O)C([H])=C([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]21C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O5/c1-14-16(3)28(33-25(14)31)24(30)15(2)23-22(32-28)13-21-19-7-6-17-12-18(29)8-10-26(17,4)20(19)9-11-27(21,23)5/h8,10,12,14-16,19-24,30H,6-7,9,11,13H2,1-5H3/t14-,15-,16+,19+,20-,21-,22-,23-,24-,26-,27-,28+/m0/s1

> <INCHI_KEY>
JJXDFSOHRJHKGE-HWZWBGIFSA-N

> <FORMULA>
C28H38O5

> <MOLECULAR_WEIGHT>
454.607

> <EXACT_MASS>
454.271924324

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
51.88170797424983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2R,2'S,3R,4S,4'S,7'S,8'S,9'R,10'S,13'S,14'R)-7'-hydroxy-3,4,8',10',14'-pentamethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosane]-15',18'-diene-5,17'-dione

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
4.808363433

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.863487299503415

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.015776339719842

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6666991592616203

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
125.88799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,2'S,3R,4S,4'S,7'S,8'S,9'R,10'S,13'S,14'R)-7'-hydroxy-3,4,8',10',14'-pentamethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosane]-15',18'-diene-5,17'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 76  0  0  0  0  0  0  0  0999 V2000
    2.7620   -1.8764   -0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -2.2052   -0.2108 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8927   -3.6015   -0.7135 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8888   -3.6167   -2.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302   -3.9491   -0.1313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3093   -4.6588    1.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930   -6.0000    0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186   -6.8441    1.6719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638   -6.2622   -0.5907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4856   -7.5279   -0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485   -4.9500   -0.9674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8483   -4.9181   -0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954   -2.7757    0.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1275   -1.7291   -0.7829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0639   -0.5640   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797    0.6651   -0.5787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6604    1.9986    0.0051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0499    2.3793   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4998    3.7431   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654    4.7930   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977    5.8621   -1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013    6.8759   -1.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172    7.8534   -2.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073    6.6559   -1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    5.5934   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451    4.5249    0.1825 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0405    4.6190    1.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070    3.1049   -0.3370 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8195    2.6729    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    1.2705   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836    0.2028   -0.0101 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1887    0.0129    1.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3220   -1.1603   -0.7526 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4338   -2.7003   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591   -1.6912   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199   -0.9893   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893   -2.2433    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225   -4.3537   -0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108   -3.5263   -2.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723   -6.3655   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579   -7.6195   -1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8711   -8.4097   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3358   -7.5637   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2646   -4.7558   -2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840   -3.9455   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958   -5.6663   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0356   -5.1066    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772   -2.0988   -1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227   -0.5325   -1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4579   -0.6575    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676    0.8214   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7504    1.9023    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7895    1.6292   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380    2.3866   -1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6672    3.7029    1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4695    3.9883   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8028    6.0331   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3151    7.4006   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663    5.5051   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0271    4.5447    2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6375    3.8337    2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500    5.5797    2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711    3.1709   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091    2.7061    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614    3.3778   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0243    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348    1.3054   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1138    0.9130    2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953   -0.2353    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794   -0.7903    1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5860   -0.9359   -1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 29  1  0
 31 16  1  0
 22 21  1  0
 21 20  2  0
 26 25  1  0
 16 15  1  0
 15 14  1  0
 33 31  1  0
 26 20  1  0
 22 23  2  0
  9 11  1  0
 28 63  1  6
 11  5  1  0
 16 51  1  6
 24 22  1  0
 33 71  1  6
  5  6  1  1
 26 27  1  1
 26 28  1  0
 17 52  1  1
 20 19  1  0
 31 32  1  1
 33 14  1  0
 19 18  1  0
 18 17  1  0
 28 17  1  0
  6  7  1  0
 33  2  1  0
 14 13  1  0
  5 13  1  0
  5  3  1  0
  3  2  1  0
  7  9  1  0
 11 12  1  0
 24 25  2  0
  9 10  1  0
 28 29  1  0
  2  1  1  0
 17 16  1  0
  7  8  2  0
 31 30  1  0
  3  4  1  0
  9 40  1  6
 11 44  1  6
 24 58  1  0
 21 57  1  0
 25 59  1  0
 19 55  1  0
 19 56  1  0
 18 53  1  0
 18 54  1  0
 30 66  1  0
 30 67  1  0
 29 64  1  0
 29 65  1  0
 15 49  1  0
 15 50  1  0
 27 60  1  0
 27 61  1  0
 27 62  1  0
 32 68  1  0
 32 69  1  0
 32 70  1  0
 14 48  1  6
  3 38  1  1
  2 37  1  1
 12 45  1  0
 12 46  1  0
 12 47  1  0
 10 41  1  0
 10 42  1  0
 10 43  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 39  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       2.762  -1.876  -0.608  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.322  -2.205  -0.211  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.893  -3.602  -0.714  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.889  -3.617  -2.147  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.530  -3.949  -0.131  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.309  -4.659   1.103  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.293  -6.000   0.848  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.019  -6.844   1.672  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.664  -6.262  -0.591  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.486  -7.528  -0.759  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.349  -4.950  -0.967  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.848  -4.918  -0.633  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.295  -2.776   0.163  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.127  -1.729  -0.783  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.064  -0.564  -0.418  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.180   0.665  -0.579  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.660   1.999   0.005  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.050   2.379  -0.530  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.500   3.743  -0.016  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.465   4.793  -0.334  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.798   5.862  -1.080  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.801   6.876  -1.479  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.117   7.853  -2.146  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.407   6.656  -1.053  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.074   5.593  -0.309  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.045   4.525   0.183  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.040   4.619   1.725  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.607   3.105  -0.337  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.820   2.673   0.099  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.219   1.270  -0.397  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.184   0.203  -0.010  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.189   0.013   1.527  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.322  -1.160  -0.753  0.00  0.00           C+0
HETATM   34  H   UNK     0       3.434  -2.700  -0.344  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.859  -1.691  -1.682  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.120  -0.989  -0.080  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.289  -2.243   0.884  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.623  -4.354  -0.390  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.811  -3.526  -2.446  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.272  -6.365  -1.153  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.858  -7.620  -1.784  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.871  -8.410  -0.546  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.336  -7.564  -0.070  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.265  -4.756  -2.042  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.284  -3.946  -0.886  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.396  -5.666  -1.216  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.036  -5.107   0.429  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.377  -2.099  -1.786  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.923  -0.533  -1.097  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.458  -0.658   0.600  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.068   0.821  -1.665  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.750   1.902   1.092  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.789   1.629  -0.227  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.038   2.387  -1.628  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.667   3.703   1.067  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.470   3.988  -0.466  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.803   6.033  -1.449  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.315   7.401  -1.364  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.966   5.505  -0.003  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.027   4.545   2.135  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.638   3.834   2.198  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.450   5.580   2.063  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.571   3.171  -1.437  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.909   2.706   1.189  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.561   3.378  -0.292  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.205   1.024   0.011  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.335   1.305  -1.488  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.114   0.913   2.068  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.195  -0.235   1.882  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.479  -0.790   1.852  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.586  -0.936  -1.798  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2   33    3    1   37                                             
CONECT    3    5    2    4   38                                             
CONECT    4    3   39                                                       
CONECT    5   11    6   13    3                                             
CONECT    6    5    7                                                       
CONECT    7    6    9    8                                                  
CONECT    8    7                                                            
CONECT    9   11    7   10   40                                             
CONECT   10    9   41   42   43                                             
CONECT   11    9    5   12   44                                             
CONECT   12   11   45   46   47                                             
CONECT   13   14    5                                                       
CONECT   14   15   33   13   48                                             
CONECT   15   16   14   49   50                                             
CONECT   16   31   15   51   17                                             
CONECT   17   52   18   28   16                                             
CONECT   18   19   17   53   54                                             
CONECT   19   20   18   55   56                                             
CONECT   20   21   26   19                                                  
CONECT   21   22   20   57                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   58                                                  
CONECT   25   26   24   59                                                  
CONECT   26   25   20   27   28                                             
CONECT   27   26   60   61   62                                             
CONECT   28   63   26   17   29                                             
CONECT   29   30   28   64   65                                             
CONECT   30   29   31   66   67                                             
CONECT   31   16   33   32   30                                             
CONECT   32   31   68   69   70                                             
CONECT   33   31   71   14    2                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    9                                                            
CONECT   41   10                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   21                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   27                                                            
CONECT   61   27                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   29                                                            
CONECT   65   29                                                            
CONECT   66   30                                                            
CONECT   67   30                                                            
CONECT   68   32                                                            
CONECT   69   32                                                            
CONECT   70   32                                                            
CONECT   71   33                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  152    0
END

RDKit          3D

71 76  0  0  0  0  0  0  0  0999 V2000
    2.7620   -1.8764   -0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -2.2052   -0.2108 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8927   -3.6015   -0.7135 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8888   -3.6167   -2.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302   -3.9491   -0.1313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3093   -4.6588    1.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930   -6.0000    0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186   -6.8441    1.6719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638   -6.2622   -0.5907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4856   -7.5279   -0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485   -4.9500   -0.9674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8483   -4.9181   -0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954   -2.7757    0.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1275   -1.7291   -0.7829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0639   -0.5640   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797    0.6651   -0.5787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6604    1.9986    0.0051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0499    2.3793   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4998    3.7431   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654    4.7930   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977    5.8621   -1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013    6.8759   -1.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172    7.8534   -2.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073    6.6559   -1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0736    5.5934   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451    4.5249    0.1825 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0405    4.6190    1.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070    3.1049   -0.3370 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8195    2.6729    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    1.2705   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836    0.2028   -0.0101 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1887    0.0129    1.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3220   -1.1603   -0.7526 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4338   -2.7003   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591   -1.6912   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199   -0.9893   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893   -2.2433    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225   -4.3537   -0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108   -3.5263   -2.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723   -6.3655   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579   -7.6195   -1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8711   -8.4097   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3358   -7.5637   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2646   -4.7558   -2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840   -3.9455   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958   -5.6663   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0356   -5.1066    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772   -2.0988   -1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227   -0.5325   -1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4579   -0.6575    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676    0.8214   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7504    1.9023    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7895    1.6292   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380    2.3866   -1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6672    3.7029    1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4695    3.9883   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8028    6.0331   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3151    7.4006   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663    5.5051   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0271    4.5447    2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6375    3.8337    2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500    5.5797    2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711    3.1709   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091    2.7061    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614    3.3778   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    1.0243    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348    1.3054   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1138    0.9130    2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953   -0.2353    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794   -0.7903    1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5860   -0.9359   -1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 29  1  0
 31 16  1  0
 22 21  1  0
 21 20  2  0
 26 25  1  0
 16 15  1  0
 15 14  1  0
 33 31  1  0
 26 20  1  0
 22 23  2  0
  9 11  1  0
 28 63  1  6
 11  5  1  0
 16 51  1  6
 24 22  1  0
 33 71  1  6
  5  6  1  1
 26 27  1  1
 26 28  1  0
 17 52  1  1
 20 19  1  0
 31 32  1  1
 33 14  1  0
 19 18  1  0
 18 17  1  0
 28 17  1  0
  6  7  1  0
 33  2  1  0
 14 13  1  0
  5 13  1  0
  5  3  1  0
  3  2  1  0
  7  9  1  0
 11 12  1  0
 24 25  2  0
  9 10  1  0
 28 29  1  0
  2  1  1  0
 17 16  1  0
  7  8  2  0
 31 30  1  0
  3  4  1  0
  9 40  1  6
 11 44  1  6
 24 58  1  0
 21 57  1  0
 25 59  1  0
 19 55  1  0
 19 56  1  0
 18 53  1  0
 18 54  1  0
 30 66  1  0
 30 67  1  0
 29 64  1  0
 29 65  1  0
 15 49  1  0
 15 50  1  0
 27 60  1  0
 27 61  1  0
 27 62  1  0
 32 68  1  0
 32 69  1  0
 32 70  1  0
 14 48  1  6
  3 38  1  1
  2 37  1  1
 12 45  1  0
 12 46  1  0
 12 47  1  0
 10 41  1  0
 10 42  1  0
 10 43  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 39  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₈H₃₈O₅

Average Mass

454.6070 Da

Monoisotopic Mass

454.27192 Da

IUPAC Name

(1'S,2R,2'S,3R,4S,4'S,7'S,8'S,9'R,10'S,13'S,14'R)-7'-hydroxy-3,4,8',10',14'-pentamethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosane]-15',18'-diene-5,17'-dione

Traditional Name

(1'S,2R,2'S,3R,4S,4'S,7'S,8'S,9'R,10'S,13'S,14'R)-7'-hydroxy-3,4,8',10',14'-pentamethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosane]-15',18'-diene-5,17'-dione

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])[C@@]([H])(O[C@]11OC(=O)[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])[C@@]1([H])[C@]3([H])C([H])([H])C([H])([H])C4=C([H])C(=O)C([H])=C([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]21C([H])([H])[H]

InChI Identifier

InChI=1S/C28H38O5/c1-14-16(3)28(33-25(14)31)24(30)15(2)23-22(32-28)13-21-19-7-6-17-12-18(29)8-10-26(17,4)20(19)9-11-27(21,23)5/h8,10,12,14-16,19-24,30H,6-7,9,11,13H2,1-5H3/t14-,15-,16+,19+,20-,21-,22-,23-,24-,26-,27-,28+/m0/s1

InChI Key

JJXDFSOHRJHKGE-HWZWBGIFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sinularia brassica	JEOL database	Huang, C. -Y., et al, J. Nat. Prod. 76, 1902 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolides and derivatives

Alternative Parents

Substituents

Triterpenoid
Spirostane skeleton
Withanolide-skeleton
Prostaglandin skeleton
22-hydroxysteroid
Eicosanoid
3-oxo-delta-1,4-steroid
3-oxosteroid
Hydroxysteroid
Oxosteroid
Delta-1,4-steroid
Ketal
Fatty acyl
Oxane
Gamma butyrolactone
Tetrahydrofuran
Cyclic ketone
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.53	ALOGPS
logP	4.81	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	13.02	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	125.89 m³·mol⁻¹	ChemAxon
Polarizability	51.88 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30771190

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72703880

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Huang, C. -Y., et al. (2013). Huang, C. -Y., et al, J. Nat. Prod. 76, 1902 (2013). J. Nat. Prod..

Showing NP-Card for sinubrasolide E (NP0042912)

MOL for NP0042912 (sinubrasolide E)

3D MOL for NP0042912 (sinubrasolide E)

3D SDF for NP0042912 (sinubrasolide E)

3D-SDF for NP0042912 (sinubrasolide E)

PDB for NP0042912 (sinubrasolide E)

3D PDB for NP0042912 (sinubrasolide E)

SMILES for NP0042912 (sinubrasolide E)

INCHI for NP0042912 (sinubrasolide E)

Structure for NP0042912 (sinubrasolide E)

3D Structure for NP0042912 (sinubrasolide E)