NP-MRD: Showing NP-Card for musiduol (NP0032273)

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Record Information

Version

2.0

Created at

2021-06-19 23:07:07 UTC

Updated at

2021-06-30 00:01:21 UTC

NP-MRD ID

NP0032273

Secondary Accession Numbers

None

Natural Product Identification

Common Name

musiduol

Provided By

JEOL Database JEOL Logo

Description

musiduol is found in Croton jatrophoides. musiduol was first documented in 2006 (Nihei, K., et al.). Based on a literature review very few articles have been published on (1S,2S,6S,9R,11R,12R,13S,16R,17S,18R,19R)-18-(acetyloxy)-16-(furan-3-yl)-6,11-dihydroxy-8,8,12,17-tetramethyl-5,14-dioxo-7-oxapentacyclo[10.7.0.0²,⁶.0²,⁹.0¹³,¹⁷]Nonadecan-19-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101073D          

 78 83  0  0  0  0            999 V2000
   -5.4939    0.2589    3.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1818    0.5087    2.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9544    1.0180    1.3189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024    0.1274    1.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758    0.4784    0.5382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2995   -0.5688    0.1021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7205   -2.1080    0.1095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7589   -2.3248   -1.0650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1698   -2.2044   -0.4891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9561   -2.5038    0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8490   -2.5086    1.8061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836   -2.7679    1.2723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0480   -2.4302    2.5516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3241   -4.1825    1.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0178   -4.4439    0.5550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1575   -5.5408   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1839   -5.0276    1.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5282   -3.0982   -0.0631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1876   -2.6283    0.5182 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1653   -1.2141    0.0933 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2137   -1.1858   -1.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -0.1770    0.6150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8048   -0.1591    2.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726    1.2296   -0.0016 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4799    2.0219    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5628    1.5976    1.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519    3.3758    1.2458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0086    3.6449    0.0827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3134    4.3669   -1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    4.0792   -1.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251    5.0323   -2.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785    5.8927   -2.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7840    5.4914   -1.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280    2.2418   -0.2794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0894    2.2131   -1.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365    1.9398    0.6417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9106    2.8504    0.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4624    3.5969    1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5911    4.4196    0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0802    3.6186    2.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1386   -0.7296    3.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0258    1.0318    4.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5775    0.2862    3.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1851    0.4513   -0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1885   -0.3903   -0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6584   -3.3172   -1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6198   -1.6246   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5758   -1.1984   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8467   -2.9364   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668   -2.7325    3.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813   -6.4543   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405   -5.2516   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878   -5.7865   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527   -4.3562    2.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405   -5.9525    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613   -5.2621    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549   -3.2393   -1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694   -2.6859    1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936   -3.3104    0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680   -0.9610    0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0021   -1.6912   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140   -1.0633    2.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429    0.6801    2.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285   -0.1015    2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740    1.1008   -0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562    4.1076    1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5818    3.2971    2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931    4.3238    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318    3.2798   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086    5.2267   -3.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766    6.0939   -1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7134    3.0827   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414    2.2137   -2.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871    1.3319   -2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5413    2.1265    1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3181    3.7739    0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2023    5.1686    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0951    4.9290    1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 33  2  0  0  0  0
 24 25  1  0  0  0  0
  5  6  1  0  0  0  0
  7 12  1  0  0  0  0
 34 24  1  0  0  0  0
 33 32  1  0  0  0  0
 32 31  1  0  0  0  0
 31 30  2  0  0  0  0
 30 29  1  0  0  0  0
 18  7  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  5 36  1  0  0  0  0
 15 17  1  1  0  0  0
  6 22  1  0  0  0  0
 18 57  1  6  0  0  0
 22 24  1  0  0  0  0
  6 45  1  6  0  0  0
 18 19  1  0  0  0  0
 34 36  1  0  0  0  0
 22 23  1  1  0  0  0
  6  7  1  0  0  0  0
  5  4  1  0  0  0  0
 12 14  1  0  0  0  0
 25 26  2  0  0  0  0
 15 16  1  0  0  0  0
 38 40  2  0  0  0  0
  8  9  1  0  0  0  0
 14 15  1  0  0  0  0
 10  9  1  0  0  0  0
 12 10  1  0  0  0  0
 10 11  2  0  0  0  0
 15 18  1  0  0  0  0
  7  8  1  6  0  0  0
  2  1  1  0  0  0  0
 25 27  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
 28 29  1  0  0  0  0
 24 65  1  6  0  0  0
 27 28  1  0  0  0  0
 22 20  1  0  0  0  0
 34 35  1  6  0  0  0
 20 19  1  0  0  0  0
 28 34  1  0  0  0  0
 20 21  1  0  0  0  0
 36 37  1  0  0  0  0
 12 13  1  1  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  1  0  0  0
  5 44  1  6  0  0  0
 36 75  1  1  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
  8 46  1  0  0  0  0
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 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 33 71  1  0  0  0  0
 31 70  1  0  0  0  0
 30 69  1  0  0  0  0
 39 76  1  0  0  0  0
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 17 54  1  0  0  0  0
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  9 48  1  0  0  0  0
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  1 42  1  0  0  0  0
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 20 60  1  1  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 21 61  1  0  0  0  0
 13 50  1  0  0  0  0
M  END

     RDKit          3D

 78 83  0  0  0  0  0  0  0  0999 V2000
   -5.4939    0.2589    3.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1818    0.5087    2.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9544    1.0180    1.3189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024    0.1274    1.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758    0.4784    0.5382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2995   -0.5688    0.1021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7205   -2.1080    0.1095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7589   -2.3248   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1698   -2.2044   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9561   -2.5038    0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8490   -2.5086    1.8061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836   -2.7679    1.2723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0480   -2.4302    2.5516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3241   -4.1825    1.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0178   -4.4439    0.5550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1575   -5.5408   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1839   -5.0276    1.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5282   -3.0982   -0.0631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1876   -2.6283    0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653   -1.2141    0.0933 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2137   -1.1858   -1.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -0.1770    0.6150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8048   -0.1591    2.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6280    2.2418   -0.2794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0894    2.2131   -1.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365    1.9398    0.6417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9106    2.8504    0.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4624    3.5969    1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5911    4.4196    0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0802    3.6186    2.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1386   -0.7296    3.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1680   -0.9610    0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0021   -1.6912   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140   -1.0633    2.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429    0.6801    2.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285   -0.1015    2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740    1.1008   -0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562    4.1076    1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5818    3.2971    2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931    4.3238    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318    3.2798   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086    5.2267   -3.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766    6.0939   -1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7134    3.0827   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414    2.2137   -2.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871    1.3319   -2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5413    2.1265    1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3181    3.7739    0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2023    5.1686    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0951    4.9290    1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 33  2  0
 24 25  1  0
  5  6  1  0
  7 12  1  0
 34 24  1  0
 33 32  1  0
 32 31  1  0
 31 30  2  0
 30 29  1  0
 18  7  1  0
 37 38  1  0
 38 39  1  0
  5 36  1  0
 15 17  1  1
  6 22  1  0
 18 57  1  6
 22 24  1  0
  6 45  1  6
 18 19  1  0
 34 36  1  0
 22 23  1  1
  6  7  1  0
  5  4  1  0
 12 14  1  0
 25 26  2  0
 15 16  1  0
 38 40  2  0
  8  9  1  0
 14 15  1  0
 10  9  1  0
 12 10  1  0
 10 11  2  0
 15 18  1  0
  7  8  1  6
  2  1  1  0
 25 27  1  0
  2  3  2  0
  2  4  1  0
 28 29  1  0
 24 65  1  6
 27 28  1  0
 22 20  1  0
 34 35  1  6
 20 19  1  0
 28 34  1  0
 20 21  1  0
 36 37  1  0
 12 13  1  1
 27 66  1  0
 27 67  1  0
 28 68  1  1
  5 44  1  6
 36 75  1  1
 16 51  1  0
 16 52  1  0
 16 53  1  0
  8 46  1  0
  8 47  1  0
 35 72  1  0
 35 73  1  0
 35 74  1  0
 33 71  1  0
 31 70  1  0
 30 69  1  0
 39 76  1  0
 39 77  1  0
 39 78  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
  9 48  1  0
  9 49  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 20 60  1  1
 19 58  1  0
 19 59  1  0
 21 61  1  0
 13 50  1  0
M  END


  Mrv1652306202101073D          

 78 83  0  0  0  0            999 V2000
   -5.4939    0.2589    3.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1818    0.5087    2.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9544    1.0180    1.3189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024    0.1274    1.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758    0.4784    0.5382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2995   -0.5688    0.1021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7205   -2.1080    0.1095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7589   -2.3248   -1.0650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1698   -2.2044   -0.4891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9561   -2.5038    0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8490   -2.5086    1.8061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836   -2.7679    1.2723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0480   -2.4302    2.5516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3241   -4.1825    1.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0178   -4.4439    0.5550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1575   -5.5408   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1839   -5.0276    1.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5282   -3.0982   -0.0631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1876   -2.6283    0.5182 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1653   -1.2141    0.0933 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2137   -1.1858   -1.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -0.1770    0.6150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8048   -0.1591    2.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726    1.2296   -0.0016 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4799    2.0219    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5628    1.5976    1.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519    3.3758    1.2458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0086    3.6449    0.0827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3134    4.3669   -1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    4.0792   -1.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251    5.0323   -2.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785    5.8927   -2.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7840    5.4914   -1.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280    2.2418   -0.2794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0894    2.2131   -1.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365    1.9398    0.6417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9106    2.8504    0.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4624    3.5969    1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5911    4.4196    0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0802    3.6186    2.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1386   -0.7296    3.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0258    1.0318    4.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5775    0.2862    3.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1851    0.4513   -0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1885   -0.3903   -0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6584   -3.3172   -1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6198   -1.6246   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5758   -1.1984   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8467   -2.9364   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668   -2.7325    3.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813   -6.4543   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405   -5.2516   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878   -5.7865   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527   -4.3562    2.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405   -5.9525    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613   -5.2621    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549   -3.2393   -1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694   -2.6859    1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936   -3.3104    0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680   -0.9610    0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0021   -1.6912   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140   -1.0633    2.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429    0.6801    2.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285   -0.1015    2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740    1.1008   -0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562    4.1076    1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5818    3.2971    2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931    4.3238    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318    3.2798   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086    5.2267   -3.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766    6.0939   -1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7134    3.0827   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414    2.2137   -2.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871    1.3319   -2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5413    2.1265    1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3181    3.7739    0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2023    5.1686    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0951    4.9290    1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 33  2  0  0  0  0
 24 25  1  0  0  0  0
  5  6  1  0  0  0  0
  7 12  1  0  0  0  0
 34 24  1  0  0  0  0
 33 32  1  0  0  0  0
 32 31  1  0  0  0  0
 31 30  2  0  0  0  0
 30 29  1  0  0  0  0
 18  7  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  5 36  1  0  0  0  0
 15 17  1  1  0  0  0
  6 22  1  0  0  0  0
 18 57  1  6  0  0  0
 22 24  1  0  0  0  0
  6 45  1  6  0  0  0
 18 19  1  0  0  0  0
 34 36  1  0  0  0  0
 22 23  1  1  0  0  0
  6  7  1  0  0  0  0
  5  4  1  0  0  0  0
 12 14  1  0  0  0  0
 25 26  2  0  0  0  0
 15 16  1  0  0  0  0
 38 40  2  0  0  0  0
  8  9  1  0  0  0  0
 14 15  1  0  0  0  0
 10  9  1  0  0  0  0
 12 10  1  0  0  0  0
 10 11  2  0  0  0  0
 15 18  1  0  0  0  0
  7  8  1  6  0  0  0
  2  1  1  0  0  0  0
 25 27  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
 28 29  1  0  0  0  0
 24 65  1  6  0  0  0
 27 28  1  0  0  0  0
 22 20  1  0  0  0  0
 34 35  1  6  0  0  0
 20 19  1  0  0  0  0
 28 34  1  0  0  0  0
 20 21  1  0  0  0  0
 36 37  1  0  0  0  0
 12 13  1  1  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  1  0  0  0
  5 44  1  6  0  0  0
 36 75  1  1  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 33 71  1  0  0  0  0
 31 70  1  0  0  0  0
 30 69  1  0  0  0  0
 39 76  1  0  0  0  0
 39 77  1  0  0  0  0
 39 78  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
 20 60  1  1  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 21 61  1  0  0  0  0
 13 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032273

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@@]2([H])C(O[C@]3(O[H])C(=O)C([H])([H])C([H])([H])[C@]23[C@@]2([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3(C([H])([H])[H])[C@]([H])(C4=C([H])OC([H])=C4[H])C([H])([H])C(=O)[C@@]3([H])[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O10/c1-14(31)38-22-24-28(6,21(35)12-19-26(3,4)40-30(36)20(34)7-9-29(19,24)30)23-18(33)11-17(16-8-10-37-13-16)27(23,5)25(22)39-15(2)32/h8,10,13,17,19,21-25,35-36H,7,9,11-12H2,1-6H3/t17-,19-,21+,22+,23+,24-,25-,27-,28-,29+,30+/m0/s1

> <INCHI_KEY>
VCSNAPDQKDZVBG-KWSOEECXSA-N

> <FORMULA>
C30H38O10

> <MOLECULAR_WEIGHT>
558.624

> <EXACT_MASS>
558.246497424

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
56.53186597320281

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,6S,9R,11R,12R,13S,16R,17S,18R,19R)-19-(acetyloxy)-16-(furan-3-yl)-6,11-dihydroxy-8,8,12,17-tetramethyl-5,14-dioxo-7-oxapentacyclo[10.7.0.0^{2,6}.0^{2,9}.0^{13,17}]nonadecan-18-yl acetate

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
1.7510897693333332

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.649385543631453

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.967630640916282

> <JCHEM_PKA_STRONGEST_BASIC>
-2.865365554073954

> <JCHEM_POLAR_SURFACE_AREA>
149.57000000000002

> <JCHEM_REFRACTIVITY>
137.2847

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,6S,9R,11R,12R,13S,16R,17S,18R,19R)-19-(acetyloxy)-16-(furan-3-yl)-6,11-dihydroxy-8,8,12,17-tetramethyl-5,14-dioxo-7-oxapentacyclo[10.7.0.0^{2,6}.0^{2,9}.0^{13,17}]nonadecan-18-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 83  0  0  0  0  0  0  0  0999 V2000
   -5.4939    0.2589    3.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1818    0.5087    2.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9544    1.0180    1.3189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024    0.1274    1.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758    0.4784    0.5382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2995   -0.5688    0.1021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7205   -2.1080    0.1095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7589   -2.3248   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1698   -2.2044   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9561   -2.5038    0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8490   -2.5086    1.8061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836   -2.7679    1.2723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0480   -2.4302    2.5516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3241   -4.1825    1.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0178   -4.4439    0.5550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1575   -5.5408   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1839   -5.0276    1.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5282   -3.0982   -0.0631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1876   -2.6283    0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653   -1.2141    0.0933 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2137   -1.1858   -1.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -0.1770    0.6150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8048   -0.1591    2.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726    1.2296   -0.0016 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4799    2.0219    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5628    1.5976    1.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519    3.3758    1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086    3.6449    0.0827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3134    4.3669   -1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6198   -1.6246   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5758   -1.1984   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8467   -2.9364   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668   -2.7325    3.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813   -6.4543   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405   -5.2516   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878   -5.7865   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527   -4.3562    2.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405   -5.9525    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613   -5.2621    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549   -3.2393   -1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694   -2.6859    1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0021   -1.6912   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140   -1.0633    2.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429    0.6801    2.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285   -0.1015    2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740    1.1008   -0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562    4.1076    1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5818    3.2971    2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931    4.3238    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318    3.2798   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086    5.2267   -3.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766    6.0939   -1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7134    3.0827   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414    2.2137   -2.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871    1.3319   -2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5413    2.1265    1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3181    3.7739    0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2023    5.1686    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0951    4.9290    1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 33  2  0
 24 25  1  0
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 18  7  1  0
 37 38  1  0
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 15 16  1  0
 38 40  2  0
  8  9  1  0
 14 15  1  0
 10  9  1  0
 12 10  1  0
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  7  8  1  6
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 23 62  1  0
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  9 48  1  0
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 20 60  1  1
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 19 59  1  0
 21 61  1  0
 13 50  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      -5.494   0.259   3.562  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.182   0.509   2.119  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.954   1.018   1.319  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.902   0.127   1.837  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.376   0.478   0.538  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.300  -0.569   0.102  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.720  -2.108   0.110  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.759  -2.325  -1.065  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.170  -2.204  -0.489  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.956  -2.504   0.964  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.849  -2.509   1.806  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.484  -2.768   1.272  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.048  -2.430   2.552  0.00  0.00           O+0
HETATM   14  O   UNK     0      -3.324  -4.183   1.092  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.018  -4.444   0.555  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.158  -5.541  -0.510  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.184  -5.028   1.706  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.528  -3.098  -0.063  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.188  -2.628   0.518  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.165  -1.214   0.093  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.214  -1.186  -1.336  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.869  -0.177   0.615  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.805  -0.159   2.164  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.473   1.230  -0.002  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.480   2.022   0.884  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.563   1.598   1.270  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.052   3.376   1.246  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.009   3.645   0.083  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.313   4.367  -1.049  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.939   4.079  -1.670  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.125   5.032  -2.644  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.079   5.893  -2.668  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.784   5.491  -1.702  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.628   2.242  -0.279  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.089   2.213  -1.761  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.837   1.940   0.642  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.911   2.850   0.288  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.462   3.597   1.283  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.591   4.420   0.743  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.080   3.619   2.445  0.00  0.00           O+0
HETATM   41  H   UNK     0      -5.139  -0.730   3.863  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.026   1.032   4.176  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.577   0.286   3.707  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.185   0.451  -0.199  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.188  -0.390  -0.976  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.658  -3.317  -1.513  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.620  -1.625  -1.896  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.576  -1.198  -0.606  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.847  -2.936  -0.937  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.767  -2.732   3.138  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.581  -6.454  -0.077  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.841  -5.252  -1.313  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.188  -5.787  -0.955  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.153  -4.356   2.570  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.641  -5.952   2.080  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.161  -5.262   1.394  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.355  -3.239  -1.139  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.169  -2.686   1.609  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.594  -3.310   0.158  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.168  -0.961   0.458  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.002  -1.691  -1.605  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.214  -1.063   2.609  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.343   0.680   2.608  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.229  -0.102   2.523  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.074   1.101  -0.944  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.756   4.108   1.329  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.582   3.297   2.200  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.793   4.324   0.442  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.632   3.280  -1.443  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.909   5.227  -3.363  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.677   6.094  -1.602  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.713   3.083  -1.998  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.241   2.214  -2.454  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.687   1.332  -2.005  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.541   2.127   1.678  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.318   3.774   0.244  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.202   5.169   0.049  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.095   4.929   1.570  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6   36    4   44                                             
CONECT    6    5   22   45    7                                             
CONECT    7   12   18    6    8                                             
CONECT    8    9    7   46   47                                             
CONECT    9    8   10   48   49                                             
CONECT   10    9   12   11                                                  
CONECT   11   10                                                            
CONECT   12    7   14   10   13                                             
CONECT   13   12   50                                                       
CONECT   14   12   15                                                       
CONECT   15   17   16   14   18                                             
CONECT   16   15   51   52   53                                             
CONECT   17   15   54   55   56                                             
CONECT   18    7   57   19   15                                             
CONECT   19   18   20   58   59                                             
CONECT   20   22   19   21   60                                             
CONECT   21   20   61                                                       
CONECT   22    6   24   23   20                                             
CONECT   23   22   62   63   64                                             
CONECT   24   25   34   22   65                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   66   67                                             
CONECT   28   29   27   34   68                                             
CONECT   29   33   30   28                                                  
CONECT   30   31   29   69                                                  
CONECT   31   32   30   70                                                  
CONECT   32   33   31                                                       
CONECT   33   29   32   71                                                  
CONECT   34   24   36   35   28                                             
CONECT   35   34   72   73   74                                             
CONECT   36    5   34   37   75                                             
CONECT   37   38   36                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38   76   77   78                                             
CONECT   40   38                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50   13                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   33                                                            
CONECT   72   35                                                            
CONECT   73   35                                                            
CONECT   74   35                                                            
CONECT   75   36                                                            
CONECT   76   39                                                            
CONECT   77   39                                                            
CONECT   78   39                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  166    0
END

RDKit          3D

78 83  0  0  0  0  0  0  0  0999 V2000
   -5.4939    0.2589    3.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1818    0.5087    2.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9544    1.0180    1.3189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024    0.1274    1.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758    0.4784    0.5382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2995   -0.5688    0.1021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7205   -2.1080    0.1095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7589   -2.3248   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1698   -2.2044   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9561   -2.5038    0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8490   -2.5086    1.8061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836   -2.7679    1.2723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0480   -2.4302    2.5516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3241   -4.1825    1.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0178   -4.4439    0.5550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1575   -5.5408   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1839   -5.0276    1.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5282   -3.0982   -0.0631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1876   -2.6283    0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653   -1.2141    0.0933 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.6405   -5.9525    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613   -5.2621    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2140   -1.0633    2.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2285   -0.1015    2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5818    3.2971    2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931    4.3238    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7134    3.0827   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
(1S,2S,6S,9R,11R,12R,13S,16R,17S,18R,19R)-18-(Acetyloxy)-16-(furan-3-yl)-6,11-dihydroxy-8,8,12,17-tetramethyl-5,14-dioxo-7-oxapentacyclo[10.7.0.0,.0,.0,]nonadecan-19-yl acetic acid	Generator

Chemical Formula

C₃₀H₃₈O₁₀

Average Mass

558.6240 Da

Monoisotopic Mass

558.24650 Da

IUPAC Name

(1S,2S,6S,9R,11R,12R,13S,16R,17S,18R,19R)-19-(acetyloxy)-16-(furan-3-yl)-6,11-dihydroxy-8,8,12,17-tetramethyl-5,14-dioxo-7-oxapentacyclo[10.7.0.0^{2,6}.0^{2,9}.0^{13,17}]nonadecan-18-yl acetate

Traditional Name

(1S,2S,6S,9R,11R,12R,13S,16R,17S,18R,19R)-19-(acetyloxy)-16-(furan-3-yl)-6,11-dihydroxy-8,8,12,17-tetramethyl-5,14-dioxo-7-oxapentacyclo[10.7.0.0^{2,6}.0^{2,9}.0^{13,17}]nonadecan-18-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@@]2([H])C(O[C@]3(O[H])C(=O)C([H])([H])C([H])([H])[C@]23[C@@]2([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3(C([H])([H])[H])[C@]([H])(C4=C([H])OC([H])=C4[H])C([H])([H])C(=O)[C@@]3([H])[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H38O10/c1-14(31)38-22-24-28(6,21(35)12-19-26(3,4)40-30(36)20(34)7-9-29(19,24)30)23-18(33)11-17(16-8-10-37-13-16)27(23,5)25(22)39-15(2)32/h8,10,13,17,19,21-25,35-36H,7,9,11-12H2,1-6H3/t17-,19-,21+,22+,23+,24-,25-,27-,28-,29+,30+/m0/s1

InChI Key

VCSNAPDQKDZVBG-KWSOEECXSA-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
Croton jatrophoides	JEOL database	Nihei, K., et al, J. Nat. Prod. 69, 975 (2006)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.44	ALOGPS
logP	1.75	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	9.97	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	149.57 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	137.28 m³·mol⁻¹	ChemAxon
Polarizability	56.53 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9810144

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11635400

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nihei, K., et al. (2006). Nihei, K., et al, J. Nat. Prod. 69, 975 (2006) . J. Nat. Prod..

Showing NP-Card for musiduol (NP0032273)

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