NP-MRD: Showing NP-Card for Salicinoline (NP0025446)

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Record Information

Version

1.0

Created at

2021-06-19 17:34:18 UTC

Updated at

2021-06-29 23:50:25 UTC

NP-MRD ID

NP0025446

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Salicinoline

Provided By

JEOL Database JEOL Logo

Description

(1S,3R,5R,6R,8R,10R,11R,12S,13R,14R,19S,20R)-8,10,11,13,19-pentakis(acetyloxy)-14-hydroxy-2,2,6,10-tetramethyl-7,17-dioxo-4,18-dioxatetracyclo[12.4.2.0³,⁵.0⁸,¹²]Icosan-20-yl 2-methylpropanoate belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Salicinoline is found in Euphorbia salicifolia. It was first documented in 2001 (Hohmann, J., et al.). Based on a literature review very few articles have been published on (1S,3R,5R,6R,8R,10R,11R,12S,13R,14R,19S,20R)-8,10,11,13,19-pentakis(acetyloxy)-14-hydroxy-2,2,6,10-tetramethyl-7,17-dioxo-4,18-dioxatetracyclo[12.4.2.0³,⁵.0⁸,¹²]Icosan-20-yl 2-methylpropanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119343D          

103106  0  0  0  0            999 V2000
    1.2114   -5.2884   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281   -3.7935   -1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9874   -3.0455   -0.6382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0312   -3.4070   -1.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3230   -1.9708   -1.7528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7114   -1.7134   -3.2565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8528   -0.8507   -3.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442   -1.3730   -3.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3478   -2.5542   -3.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8315   -0.2927   -2.3282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4016   -0.0938   -0.8607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8623   -0.1476   -0.5326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1987    0.5923   -1.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638   -1.6564   -0.6199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7259   -2.1030    0.6121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   -2.7425    1.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7415   -2.7447    1.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6873   -3.5419    2.5147 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6086   -2.8437    2.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151   -3.8783    3.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235    0.5905    0.8379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7320    0.5815    1.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6926    0.0283    2.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0509    0.0740    3.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6963   -0.4273    3.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995    2.0912    0.6636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0272    2.8876    1.9894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2077    2.1700    2.9304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896    2.2297    4.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873    1.4868    5.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5640    2.8358    4.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408    4.2020    1.5455 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0887    5.0775    2.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064    4.9094    0.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419    6.0127    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213    6.5480   -0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1741    6.5083   -0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8438    3.6404    0.7442 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3062    2.3997   -0.0307 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1120    1.2164    0.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4691    1.2595    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0329   -0.1018    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1499    2.2528   -0.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0746    2.8279   -1.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007    3.3458   -1.8660 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435    2.5679   -2.5864 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4586    3.8869   -3.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790    1.5267   -3.5855 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7279    1.0156   -4.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499    0.0822   -3.4927 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4677   -1.1314   -4.1418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0810   -0.8034   -5.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532   -2.2193   -4.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349   -5.5896   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644   -5.6951   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245   -5.6791   -2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5848   -1.4219   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805   -2.6762   -3.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8966   -0.5442   -2.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146    0.6390   -2.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7936    0.8912   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271   -0.8259   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824    1.3200   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2144   -2.3271   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293   -4.4826    2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717   -2.7103    2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4205   -1.8544    3.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546   -3.4354    3.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8284   -2.9739    4.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208   -4.4319    3.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420   -4.5004    4.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092    0.0803    1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7696   -0.4512    2.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0176   -0.4260    4.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544    1.1131    3.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138    2.5661    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420    3.0654    2.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797    2.0982    5.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558    0.5356    4.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752    1.2683    6.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776    4.5593    3.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5946    5.9877    2.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857    5.4003    3.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8925    6.8718   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126    5.7819   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090    7.4085   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290    3.3524    1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813    4.3730    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627   -0.6289   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700   -0.6658    1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9980   -0.0011    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651    2.2294   -2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    4.6551   -2.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2728    3.7571   -4.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5895    4.2661   -3.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690    1.7588   -4.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836   -0.1882   -2.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091    0.0138   -5.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5744   -1.6776   -5.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213   -0.5036   -6.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0466   -2.4662   -3.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1305   -3.1406   -4.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3395   -1.8748   -5.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0  0  0  0
 39 38  1  0  0  0  0
 14 15  1  0  0  0  0
 38 32  1  0  0  0  0
 51 53  1  6  0  0  0
 32 27  1  0  0  0  0
 32 33  1  0  0  0  0
 27 26  1  0  0  0  0
 34 35  1  0  0  0  0
 48 46  1  0  0  0  0
 28 29  1  0  0  0  0
 32 34  1  6  0  0  0
 29 30  1  0  0  0  0
 50 51  1  0  0  0  0
 29 31  2  0  0  0  0
 12 11  1  0  0  0  0
 26 76  1  6  0  0  0
 46 44  1  0  0  0  0
 21 22  1  0  0  0  0
  5  4  1  0  0  0  0
 22 23  1  0  0  0  0
 44 39  1  0  0  0  0
 23 24  1  0  0  0  0
  6  7  1  0  0  0  0
 23 25  2  0  0  0  0
 51  6  1  0  0  0  0
 15 16  1  0  0  0  0
 51 52  1  0  0  0  0
 16 18  1  0  0  0  0
 50 48  1  0  0  0  0
 16 17  2  0  0  0  0
 49 50  1  0  0  0  0
  4  2  1  0  0  0  0
 48 49  1  0  0  0  0
  2  1  1  0  0  0  0
 26 21  1  0  0  0  0
  2  3  2  0  0  0  0
 21 12  1  0  0  0  0
 40 41  1  0  0  0  0
 26 39  1  0  0  0  0
 41 42  1  0  0  0  0
  6  5  1  0  0  0  0
 41 43  2  0  0  0  0
 50 97  1  1  0  0  0
 35 37  2  0  0  0  0
  5 14  1  0  0  0  0
 35 36  1  0  0  0  0
 46 47  1  0  0  0  0
 48 96  1  6  0  0  0
 14 12  1  0  0  0  0
 11 10  1  0  0  0  0
 44 45  2  0  0  0  0
 10  8  1  0  0  0  0
  8  7  1  0  0  0  0
 12 13  1  6  0  0  0
  8  9  2  0  0  0  0
 39 40  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  6 58  1  6  0  0  0
  5 57  1  1  0  0  0
 14 64  1  6  0  0  0
 13 63  1  0  0  0  0
 46 92  1  1  0  0  0
 21 72  1  1  0  0  0
 38 87  1  0  0  0  0
 38 88  1  0  0  0  0
 27 77  1  1  0  0  0
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 20 70  1  0  0  0  0
 20 71  1  0  0  0  0
M  END

     RDKit          3D

103106  0  0  0  0  0  0  0  0999 V2000
    1.2114   -5.2884   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281   -3.7935   -1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9874   -3.0455   -0.6382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0312   -3.4070   -1.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3230   -1.9708   -1.7528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7114   -1.7134   -3.2565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8528   -0.8507   -3.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442   -1.3730   -3.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3478   -2.5542   -3.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8315   -0.2927   -2.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016   -0.0938   -0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -0.1476   -0.5326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1987    0.5923   -1.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638   -1.6564   -0.6199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7259   -2.1030    0.6121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   -2.7425    1.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7415   -2.7447    1.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6873   -3.5419    2.5147 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6086   -2.8437    2.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151   -3.8783    3.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235    0.5905    0.8379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7320    0.5815    1.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6926    0.0283    2.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0509    0.0740    3.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6963   -0.4273    3.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995    2.0912    0.6636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0272    2.8876    1.9894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2077    2.1700    2.9304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896    2.2297    4.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873    1.4868    5.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5640    2.8358    4.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408    4.2020    1.5455 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0887    5.0775    2.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064    4.9094    0.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419    6.0127    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192119343D          

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M  END
> <DATABASE_ID>
NP0025446

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H50O17/c1-15(2)32(44)51-31-25(46-17(4)37)30-33(9,10)29-24(50-29)16(3)26(43)36(53-21(8)41)14-34(11,52-20(7)40)27(47-18(5)38)23(36)28(48-19(6)39)35(31,45)13-12-22(42)49-30/h15-16,23-25,27-31,45H,12-14H2,1-11H3/t16-,23-,24-,25+,27-,28-,29+,30-,31-,34-,35-,36-/m1/s1

> <INCHI_KEY>
AQXXXWQVIBWEMN-LSRVTXRBSA-N

> <FORMULA>
C36H50O17

> <MOLECULAR_WEIGHT>
754.779

> <EXACT_MASS>
754.30480015

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
73.28685967028355

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,5R,6R,8R,10R,11R,12S,13R,14R,19S,20R)-8,10,11,13,19-pentakis(acetyloxy)-14-hydroxy-2,2,6,10-tetramethyl-7,17-dioxo-4,18-dioxatetracyclo[12.4.2.0^{3,5}.0^{8,12}]icosan-20-yl 2-methylpropanoate

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
1.2835669783333334

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.652564242415355

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.738197123693237

> <JCHEM_PKA_STRONGEST_BASIC>
-3.787879853824454

> <JCHEM_POLAR_SURFACE_AREA>
233.92999999999995

> <JCHEM_REFRACTIVITY>
172.23770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,5R,6R,8R,10R,11R,12S,13R,14R,19S,20R)-8,10,11,13,19-pentakis(acetyloxy)-14-hydroxy-2,2,6,10-tetramethyl-7,17-dioxo-4,18-dioxatetracyclo[12.4.2.0^{3,5}.0^{8,12}]icosan-20-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

103106  0  0  0  0  0  0  0  0999 V2000
    1.2114   -5.2884   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281   -3.7935   -1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 88  1  0
 27 77  1  1
 11 61  1  0
 11 62  1  0
 52 98  1  0
 52 99  1  0
 52100  1  0
 47 93  1  0
 47 94  1  0
 47 95  1  0
 53101  1  0
 53102  1  0
 53103  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
 24 73  1  0
 24 74  1  0
 24 75  1  0
 18 65  1  6
  1 54  1  0
  1 55  1  0
  1 56  1  0
 42 89  1  0
 42 90  1  0
 42 91  1  0
 36 84  1  0
 36 85  1  0
 36 86  1  0
 10 59  1  0
 10 60  1  0
 19 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 20 71  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.211  -5.288  -1.050  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.128  -3.793  -1.080  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.987  -3.046  -0.638  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.031  -3.407  -1.674  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.323  -1.971  -1.753  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.711  -1.713  -3.256  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.853  -0.851  -3.402  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.044  -1.373  -3.013  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.348  -2.554  -3.042  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.832  -0.293  -2.328  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.402  -0.094  -0.861  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.862  -0.148  -0.533  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.199   0.592  -1.551  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.364  -1.656  -0.620  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.726  -2.103   0.612  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.518  -2.743   1.517  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.741  -2.745   1.466  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.687  -3.542   2.515  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.609  -2.844   2.921  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.515  -3.878   3.754  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.524   0.591   0.838  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.732   0.582   1.650  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.693   0.028   2.890  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.051   0.074   3.517  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.696  -0.427   3.431  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.099   2.091   0.664  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.027   2.888   1.989  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.208   2.170   2.930  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.590   2.230   4.237  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.387   1.487   5.096  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.564   2.836   4.659  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.341   4.202   1.546  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.089   5.077   2.724  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.306   4.909   0.724  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.942   6.013   0.018  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.121   6.548  -0.734  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.174   6.508  -0.008  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.844   3.640   0.744  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.306   2.400  -0.031  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.112   1.216   0.154  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.469   1.260   0.174  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.033  -0.102   0.436  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.150   2.253  -0.031  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.075   2.828  -1.523  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.001   3.346  -1.866  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.143   2.568  -2.586  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.459   3.887  -3.294  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.679   1.527  -3.586  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.728   1.016  -4.421  0.00  0.00           O+0
HETATM   50  C   UNK     0       1.150   0.082  -3.493  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.468  -1.131  -4.142  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.081  -0.803  -5.553  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.553  -2.219  -4.327  0.00  0.00           C+0
HETATM   54  H   UNK     0       2.135  -5.590  -0.547  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.364  -5.695  -0.492  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.224  -5.679  -2.070  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.585  -1.422  -1.497  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.981  -2.676  -3.716  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.897  -0.544  -2.382  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.715   0.639  -2.895  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.794   0.891  -0.574  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.927  -0.826  -0.234  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.782   1.320  -1.854  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.214  -2.327  -0.780  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.429  -4.483   2.012  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.272  -2.710   2.061  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.421  -1.854   3.347  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.155  -3.435   3.663  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.828  -2.974   4.285  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.421  -4.432   3.483  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.942  -4.500   4.450  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.709   0.080   1.358  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.770  -0.451   2.882  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.018  -0.426   4.489  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.354   1.113   3.665  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.914   2.566   0.100  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.042   3.065   2.366  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.280   2.098   5.248  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.656   0.536   4.629  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.075   1.268   6.062  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.778   4.559   3.397  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.595   5.988   2.388  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.786   5.400   3.299  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.893   6.872  -0.031  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.513   5.782  -1.408  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.809   7.409  -1.333  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.629   3.352   1.452  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.281   4.373   0.061  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.163  -0.629  -0.511  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.370  -0.666   1.097  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.998  -0.001   0.940  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.065   2.229  -2.121  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.760   4.655  -2.574  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.273   3.757  -4.015  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.590   4.266  -3.844  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.269   1.759  -4.052  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.784  -0.188  -2.657  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.809   0.014  -5.533  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.574  -1.678  -5.993  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.721  -0.504  -6.237  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.047  -2.466  -3.383  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.131  -3.141  -4.742  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.340  -1.875  -5.009  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4    6   14   57                                             
CONECT    6    7   51    5   58                                             
CONECT    7    6    8                                                       
CONECT    8   10    7    9                                                  
CONECT    9    8                                                            
CONECT   10   11    8   59   60                                             
CONECT   11   12   10   61   62                                             
CONECT   12   11   21   14   13                                             
CONECT   13   12   63                                                       
CONECT   14   15    5   12   64                                             
CONECT   15   14   16                                                       
CONECT   16   15   18   17                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   65                                             
CONECT   19   18   66   67   68                                             
CONECT   20   18   69   70   71                                             
CONECT   21   22   26   12   72                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   73   74   75                                             
CONECT   25   23                                                            
CONECT   26   27   76   21   39                                             
CONECT   27   28   32   26   77                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29   78   79   80                                             
CONECT   31   29                                                            
CONECT   32   38   27   33   34                                             
CONECT   33   32   81   82   83                                             
CONECT   34   35   32                                                       
CONECT   35   34   37   36                                                  
CONECT   36   35   84   85   86                                             
CONECT   37   35                                                            
CONECT   38   39   32   87   88                                             
CONECT   39   38   44   26   40                                             
CONECT   40   41   39                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41   89   90   91                                             
CONECT   43   41                                                            
CONECT   44   46   39   45                                                  
CONECT   45   44                                                            
CONECT   46   48   44   47   92                                             
CONECT   47   46   93   94   95                                             
CONECT   48   46   50   49   96                                             
CONECT   49   50   48                                                       
CONECT   50   51   48   49   97                                             
CONECT   51   53   50    6   52                                             
CONECT   52   51   98   99  100                                             
CONECT   53   51  101  102  103                                             
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    5                                                            
CONECT   58    6                                                            
CONECT   59   10                                                            
CONECT   60   10                                                            
CONECT   61   11                                                            
CONECT   62   11                                                            
CONECT   63   13                                                            
CONECT   64   14                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   19                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   21                                                            
CONECT   73   24                                                            
CONECT   74   24                                                            
CONECT   75   24                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   36                                                            
CONECT   85   36                                                            
CONECT   86   36                                                            
CONECT   87   38                                                            
CONECT   88   38                                                            
CONECT   89   42                                                            
CONECT   90   42                                                            
CONECT   91   42                                                            
CONECT   92   46                                                            
CONECT   93   47                                                            
CONECT   94   47                                                            
CONECT   95   47                                                            
CONECT   96   48                                                            
CONECT   97   50                                                            
CONECT   98   52                                                            
CONECT   99   52                                                            
CONECT  100   52                                                            
CONECT  101   53                                                            
CONECT  102   53                                                            
CONECT  103   53                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  212    0
END

RDKit          3D

103106  0  0  0  0  0  0  0  0999 V2000
    1.2114   -5.2884   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281   -3.7935   -1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9874   -3.0455   -0.6382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0312   -3.4070   -1.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3230   -1.9708   -1.7528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7114   -1.7134   -3.2565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8528   -0.8507   -3.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442   -1.3730   -3.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3478   -2.5542   -3.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8315   -0.2927   -2.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016   -0.0938   -0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -0.1476   -0.5326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1987    0.5923   -1.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638   -1.6564   -0.6199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7259   -2.1030    0.6121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   -2.7425    1.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7415   -2.7447    1.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6873   -3.5419    2.5147 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6086   -2.8437    2.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151   -3.8783    3.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235    0.5905    0.8379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7320    0.5815    1.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6926    0.0283    2.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0509    0.0740    3.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6963   -0.4273    3.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995    2.0912    0.6636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0272    2.8876    1.9894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2077    2.1700    2.9304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896    2.2297    4.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873    1.4868    5.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5640    2.8358    4.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408    4.2020    1.5455 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0887    5.0775    2.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064    4.9094    0.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419    6.0127    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213    6.5480   -0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1741    6.5083   -0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8438    3.6404    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    2.3997   -0.0307 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1120    1.2164    0.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4691    1.2595    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0329   -0.1018    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1499    2.2528   -0.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0746    2.8279   -1.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007    3.3458   -1.8660 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435    2.5679   -2.5864 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4586    3.8869   -3.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790    1.5267   -3.5855 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7279    1.0156   -4.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499    0.0822   -3.4927 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
(1S,3R,5R,6R,8R,10R,11R,12S,13R,14R,19S,20R)-8,10,11,13,19-Pentakis(acetyloxy)-14-hydroxy-2,2,6,10-tetramethyl-7,17-dioxo-4,18-dioxatetracyclo[12.4.2.0,.0,]icosan-20-yl 2-methylpropanoic acid	Generator

Chemical Formula

C₃₆H₅₀O₁₇

Average Mass

754.7790 Da

Monoisotopic Mass

754.30480 Da

IUPAC Name

(1S,3R,5R,6R,8R,10R,11R,12S,13R,14R,19S,20R)-8,10,11,13,19-pentakis(acetyloxy)-14-hydroxy-2,2,6,10-tetramethyl-7,17-dioxo-4,18-dioxatetracyclo[12.4.2.0^{3,5}.0^{8,12}]icosan-20-yl 2-methylpropanoate

Traditional Name

(1S,3R,5R,6R,8R,10R,11R,12S,13R,14R,19S,20R)-8,10,11,13,19-pentakis(acetyloxy)-14-hydroxy-2,2,6,10-tetramethyl-7,17-dioxo-4,18-dioxatetracyclo[12.4.2.0^{3,5}.0^{8,12}]icosan-20-yl 2-methylpropanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C36H50O17/c1-15(2)32(44)51-31-25(46-17(4)37)30-33(9,10)29-24(50-29)16(3)26(43)36(53-21(8)41)14-34(11,52-20(7)40)27(47-18(5)38)23(36)28(48-19(6)39)35(31,45)13-12-22(42)49-30/h15-16,23-25,27-31,45H,12-14H2,1-11H3/t16-,23-,24-,25+,27-,28-,29+,30-,31-,34-,35-,36-/m1/s1

InChI Key

AQXXXWQVIBWEMN-LSRVTXRBSA-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, 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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Euphorbia salicifolia	JEOL database	Hohmann, J., et al, Tetrahedron Letts. 42, 6581 (2001)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Alpha-acyloxy ketone
Tertiary alcohol
Carboxylic acid ester
Ketone
Lactone
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

macrolide (CHEBI:68184 )

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	2.12	ALOGPS
logP	1.28	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.74	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	233.93 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	172.24 m³·mol⁻¹	ChemAxon
Polarizability	73.29 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

35518158

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70698045

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hohmann, J., et al. (2001). Hohmann, J., et al, Tetrahedron Letts. 42, 6581 (2001). Tetrahedron Lett.

Showing NP-Card for Salicinoline (NP0025446)

MOL for NP0025446 (Salicinoline)

3D MOL for NP0025446 (Salicinoline)

3D SDF for NP0025446 (Salicinoline)

3D-SDF for NP0025446 (Salicinoline)

PDB for NP0025446 (Salicinoline)

3D PDB for NP0025446 (Salicinoline)

SMILES for NP0025446 (Salicinoline)

INCHI for NP0025446 (Salicinoline)

Structure for NP0025446 (Salicinoline)

3D Structure for NP0025446 (Salicinoline)