NP-MRD: Showing NP-Card for (1r,4r,6s,9r,13s,16r,19r,21s,24s,28s,32r,35s)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,34,36-hexaoxaheptacyclo[17.11.2.2⁴,¹⁶.1⁶,⁹.1²¹,²⁴.0¹,³².0¹⁶,³⁵]hexatriacontane-2,8,11,17,23,26-hexone (NP0251890)

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Record Information

Version

2.0

Created at

2022-09-07 15:13:43 UTC

Updated at

2022-09-07 15:13:44 UTC

NP-MRD ID

NP0251890

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,4r,6s,9r,13s,16r,19r,21s,24s,28s,32r,35s)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,34,36-hexaoxaheptacyclo[17.11.2.2⁴,¹⁶.1⁶,⁹.1²¹,²⁴.0¹,³².0¹⁶,³⁵]hexatriacontane-2,8,11,17,23,26-hexone

Description

Singardin 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. (1r,4r,6s,9r,13s,16r,19r,21s,24s,28s,32r,35s)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,34,36-hexaoxaheptacyclo[17.11.2.2⁴,¹⁶.1⁶,⁹.1²¹,²⁴.0¹,³².0¹⁶,³⁵]hexatriacontane-2,8,11,17,23,26-hexone is found in Sinularia gardineri. (1r,4r,6s,9r,13s,16r,19r,21s,24s,28s,32r,35s)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,34,36-hexaoxaheptacyclo[17.11.2.2⁴,¹⁶.1⁶,⁹.1²¹,²⁴.0¹,³².0¹⁶,³⁵]hexatriacontane-2,8,11,17,23,26-hexone was first documented in 1996 (PMID: 8759167). Based on a literature review very few articles have been published on Singardin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072217132D          

 50 56  0  0  1  0            999 V2000
    0.7303   -3.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2957   -3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289   -3.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858   -2.4393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0270   -1.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547   -1.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234   -0.1967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6884    0.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0669    0.6233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0635    0.7389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9617    0.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878    0.3808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8023    1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    0.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163   -0.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7211   -0.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894   -0.9455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0781   -1.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229   -2.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122   -3.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364   -2.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592   -0.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590    0.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780   -0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830   -0.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3393   -0.9325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5739   -1.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4605   -0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6010    0.5060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1906    0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854    1.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083    0.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0029    1.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936    1.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616    2.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996    1.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768    0.9376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4811   -0.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2448   -0.6277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8934   -1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7904    0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418    0.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243    1.5284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6645   -1.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6647   -1.3030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9133   -0.7529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876   -0.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    0.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604   -1.5721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0460   -1.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  9  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  4 21  1  0  0  0  0
 17 22  1  6  0  0  0
 12 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  2  0  0  0  0
 39 44  1  0  0  0  0
 45 44  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
  7 47  1  0  0  0  0
 47 48  2  0  0  0  0
 45 49  1  0  0  0  0
 26 49  1  0  0  0  0
 49 50  1  6  0  0  0
 26 50  1  1  0  0  0
M  END

     RDKit          3D

 98104  0  0  0  0  0  0  0  0999 V2000
    4.5426   -4.3063   -1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6380   -3.1379   -1.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5529   -3.0030   -2.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381   -1.9331   -1.2403 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9437   -2.2187   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6957   -1.3140   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048   -0.5450    1.0526 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8622    0.0551    1.2975 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    0.7861    0.8684 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4196    1.8506    1.8837 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6996    2.6745    2.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2394    3.2360    0.8421 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2241    4.1533    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4218    4.1181    1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5827    3.4352    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6771    3.8990    0.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0963    2.1105    0.2099 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6886    1.5350   -1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    0.3867   -1.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0098    0.5269   -2.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0282   -0.9384   -0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650    2.3253   -0.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392    2.7725    1.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113    2.6980    1.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884    3.5938    2.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280    1.4788    1.1816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1803    1.6495   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6310    2.1470   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5141    1.2224   -1.0389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1576    1.8991   -2.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4328    1.9169   -2.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2511    2.6564   -3.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5473    0.5489   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8174   -0.8730   -0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1319   -1.1312   -1.7621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7117   -1.9893    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9253   -3.1650   -0.1085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6643   -2.9440   -0.5603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7807   -2.8765    0.5465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6795   -3.8783    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887   -3.3799    1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6853   -4.0355    1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2654   -5.0013    1.5044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2408   -1.5039    0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5667   -1.0265    1.7965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3577   -1.6550    2.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152   -1.2183    2.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833   -1.3420    3.2218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878    0.4297    1.9861 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7760    1.1308    2.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9332   -4.5421   -0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1007   -5.1943   -1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3082   -3.8031   -3.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5982   -3.2232   -2.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871   -2.0187   -3.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533   -1.4723   -2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513   -3.2769   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353   -2.1024    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623   -0.6496   -1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7961   -1.9364   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368    1.2133   -0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    1.3550    2.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940    3.5177    2.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    2.0895    2.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7607    4.9657   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880    4.6769    1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262    3.5994   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5508    4.2145    2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631    5.1246    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2570    1.3442    1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7240    1.1957   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7866    2.3048   -1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1768   -0.8985    0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409   -1.2882   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8435    0.4041   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9666    3.5996   -2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7441    2.8053   -4.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5267   -1.4049   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1392   -0.8269    0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293   -1.3840    2.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0278    0.6047    3.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 30  1  0
 30 31  2  3
 30 29  1  0
 29 28  1  0
 28 27  1  0
 27 26  1  0
 26 50  1  1
 50 49  1  0
 49 45  1  0
 45 44  1  0
 44 39  1  0
 39 40  1  6
 39 41  1  0
 41 42  1  0
 42 43  2  0
 42 37  1  0
 37 36  1  0
 36 34  1  0
 34 35  2  0
 34 33  1  0
 37 38  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4 21  1  0
 21 19  1  0
 19 20  2  0
 19 18  1  0
 18 17  1  0
 17 22  1  0
 22 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  2  0
 12 11  1  0
 11 10  1  0
 10 23  1  0
 23 24  1  0
 24 25  2  0
 10  9  1  0
  9  8  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  3
 33 29  1  0
  9  7  1  0
 49 26  1  0
 38 39  1  0
  7  8  1  1
 24 26  1  0
 15 17  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
 31 80  1  0
 31 81  1  0
 29 79  1  6
 28 77  1  0
 28 78  1  0
 27 75  1  0
 27 76  1  0
 49 98  1  1
 45 97  1  1
 44 95  1  0
 44 96  1  0
 40 90  1  0
 40 91  1  0
 40 92  1  0
 41 93  1  0
 41 94  1  0
 37 89  1  6
 36 87  1  0
 36 88  1  0
 33 85  1  0
 33 86  1  0
  6 59  1  0
  6 60  1  0
  5 57  1  0
  5 58  1  0
  4 56  1  6
 21 73  1  0
 21 74  1  0
 18 71  1  0
 18 72  1  0
 17 70  1  1
 13 65  1  0
 13 66  1  0
 13 67  1  0
 14 68  1  0
 14 69  1  0
 11 63  1  0
 11 64  1  0
 10 62  1  1
  9 61  1  6
  3 53  1  0
  3 54  1  0
  3 55  1  0
  1 51  1  0
  1 52  1  0
M  END


  Mrv1652309072217132D          

 50 56  0  0  1  0            999 V2000
    0.7303   -3.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2957   -3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289   -3.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858   -2.4393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0270   -1.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547   -1.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234   -0.1967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6884    0.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0669    0.6233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0635    0.7389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9617    0.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878    0.3808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8023    1.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    0.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163   -0.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7211   -0.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894   -0.9455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0781   -1.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229   -2.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122   -3.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364   -2.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592   -0.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590    0.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780   -0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830   -0.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3393   -0.9325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5739   -1.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4605   -0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6010    0.5060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1906    0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854    1.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083    0.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0029    1.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936    1.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616    2.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996    1.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768    0.9376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4811   -0.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2448   -0.6277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8934   -1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7904    0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418    0.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243    1.5284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6645   -1.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6647   -1.3030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9133   -0.7529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876   -0.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    0.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604   -1.5721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0460   -1.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  9  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  4 21  1  0  0  0  0
 17 22  1  6  0  0  0
 12 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  2  0  0  0  0
 39 44  1  0  0  0  0
 45 44  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
  7 47  1  0  0  0  0
 47 48  2  0  0  0  0
 45 49  1  0  0  0  0
 26 49  1  0  0  0  0
 49 50  1  6  0  0  0
 26 50  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0251890

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)[C@H]1CC[C@@]23O[C@H]2[C@@H](C[C@@]2(C)CC(=O)[C@@H](CC(=O)C1)O2)OC(=O)[C@@]12CC[C@@H](CC(=O)C[C@@H]4O[C@](C)(CC4=O)C[C@@H](OC3=O)[C@H]1O2)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C38H48O12/c1-19(2)21-7-9-37-31(49-37)29(17-35(5)15-25(41)27(47-35)13-23(39)11-21)46-34(44)38-10-8-22(20(3)4)12-24(40)14-28-26(42)16-36(6,48-28)18-30(32(38)50-38)45-33(37)43/h21-22,27-32H,1,3,7-18H2,2,4-6H3/t21-,22-,27-,28+,29+,30+,31+,32-,35+,36+,37+,38+/m0/s1

> <INCHI_KEY>
JPXGEATUXBZSBO-VDQSPKFYSA-N

> <FORMULA>
C38H48O12

> <MOLECULAR_WEIGHT>
696.79

> <EXACT_MASS>
696.314576986

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
72.40561442111432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4R,6S,9R,13S,16R,19R,21S,24S,28S,32R,35S)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,34,36-hexaoxaheptacyclo[17.11.2.2^{4,16}.1^{6,9}.1^{21,24}.0^{1,32}.0^{16,35}]hexatriacontane-2,8,11,17,23,26-hexone

> <JCHEM_LOGP>
3.911566052666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.237365450679334

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.683686042835976

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9443033483072267

> <JCHEM_POLAR_SURFACE_AREA>
164.4

> <JCHEM_REFRACTIVITY>
173.2506

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4R,6S,9R,13S,16R,19R,21S,24S,28S,32R,35S)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,34,36-hexaoxaheptacyclo[17.11.2.2^{4,16}.1^{6,9}.1^{21,24}.0^{1,32}.0^{16,35}]hexatriacontane-2,8,11,17,23,26-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       1.363  -7.219   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.552  -5.910   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.987  -5.958   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.280  -4.553   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.050  -3.531   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.662  -1.946   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.044  -0.367   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.285   0.544   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.125   1.164   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.985   1.379   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.662   0.875   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.204   0.711   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.231   2.251   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.822   0.825   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.310  -0.579   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.813  -0.918   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.140  -1.765   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.746  -3.561   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.523  -4.715   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.249  -6.073   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.868  -5.097   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.964  -0.801   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.284   1.757   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.946  -0.011   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.448  -0.347   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.500  -1.741   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.071  -2.302   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.860  -0.741   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.122   0.945   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.356   1.378   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.719   2.874   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.882   1.173   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.872   2.642   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.535   3.238   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.475   4.777   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.226   2.776   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.677   1.750   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.498  -0.062   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.924  -1.172   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.134  -2.124   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.942   0.113   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.291   1.604   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.192   2.853   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.840  -2.560   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.974  -2.432   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.571  -1.406   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.843  -0.735   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.271   0.744   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.473  -2.935   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.952  -3.180   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   21                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   47                                             
CONECT    8    7    9                                                       
CONECT    9    8    7   10                                                  
CONECT   10    9   11   23                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14   22                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    4                                                       
CONECT   22   17   12                                                       
CONECT   23   10   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   49   50                                             
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   29   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41   44                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   37   43                                                  
CONECT   43   42                                                            
CONECT   44   39   45                                                       
CONECT   45   44   46   49                                                  
CONECT   46   45   47                                                       
CONECT   47   46    7   48                                                  
CONECT   48   47                                                            
CONECT   49   45   26   50                                                  
CONECT   50   49   26                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₈O₁₂

Average Mass

696.7900 Da

Monoisotopic Mass

696.31458 Da

IUPAC Name

(1R,4R,6S,9R,13S,16R,19R,21S,24S,28S,32R,35S)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,34,36-hexaoxaheptacyclo[17.11.2.2^{4,16}.1^{6,9}.1^{21,24}.0^{1,32}.0^{16,35}]hexatriacontane-2,8,11,17,23,26-hexone

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=C)[C@H]1CC[C@@]23O[C@H]2[C@@H](C[C@@]2(C)CC(=O)[C@@H](CC(=O)C1)O2)OC(=O)[C@@]12CC[C@@H](CC(=O)C[C@@H]4O[C@](C)(CC4=O)C[C@@H](OC3=O)[C@H]1O2)C(C)=C

InChI Identifier

InChI=1S/C38H48O12/c1-19(2)21-7-9-37-31(49-37)29(17-35(5)15-25(41)27(47-35)13-23(39)11-21)46-34(44)38-10-8-22(20(3)4)12-24(40)14-28-26(42)16-36(6,48-28)18-30(32(38)50-38)45-33(37)43/h21-22,27-32H,1,3,7-18H2,2,4-6H3/t21-,22-,27-,28+,29+,30+,31+,32-,35+,36+,37+,38+/m0/s1

InChI Key

JPXGEATUXBZSBO-VDQSPKFYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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 gardineri	LOTUS Database	35616633

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
Dicarboxylic acid or derivatives
3-furanone
Oxolane
Carboxylic acid ester
Ketone
Lactone
Cyclic ketone
Carboxylic acid derivative
Ether
Oxirane
Dialkyl ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
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	3.91	ChemAxon
pKa (Strongest Acidic)	15.68	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	164.4 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	173.25 m³·mol⁻¹	ChemAxon
Polarizability	72.41 Å³	ChemAxon
Number of Rings	7	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

24713851

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5469754

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

el Sayed KA, Hamann MT: A new norcembranoid dimer from the red sea soft coral Sinularia gardineri. J Nat Prod. 1996 Jul;59(7):687-9. doi: 10.1021/np960207z. [PubMed:8759167 ]
LOTUS database [Link]

Showing NP-Card for (1r,4r,6s,9r,13s,16r,19r,21s,24s,28s,32r,35s)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,34,36-hexaoxaheptacyclo[17.11.2.2⁴,¹⁶.1⁶,⁹.1²¹,²⁴.0¹,³².0¹⁶,³⁵]hexatriacontane-2,8,11,17,23,26-hexone (NP0251890)

MOL for NP0251890 ((1r,4r,6s,9r,13s,16r,19r,21s,24s,28s,32r,35s)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,34,36-hexaoxaheptacyclo[17.11.2.2⁴,¹⁶.1⁶,⁹.1²¹,²⁴.0¹,³².0¹⁶,³⁵]hexatriacontane-2,8,11,17,23,26-hexone)

3D MOL for NP0251890 ((1r,4r,6s,9r,13s,16r,19r,21s,24s,28s,32r,35s)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,34,36-hexaoxaheptacyclo[17.11.2.2⁴,¹⁶.1⁶,⁹.1²¹,²⁴.0¹,³².0¹⁶,³⁵]hexatriacontane-2,8,11,17,23,26-hexone)

3D SDF for NP0251890 ((1r,4r,6s,9r,13s,16r,19r,21s,24s,28s,32r,35s)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,34,36-hexaoxaheptacyclo[17.11.2.2⁴,¹⁶.1⁶,⁹.1²¹,²⁴.0¹,³².0¹⁶,³⁵]hexatriacontane-2,8,11,17,23,26-hexone)

3D-SDF for NP0251890 ((1r,4r,6s,9r,13s,16r,19r,21s,24s,28s,32r,35s)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,34,36-hexaoxaheptacyclo[17.11.2.2⁴,¹⁶.1⁶,⁹.1²¹,²⁴.0¹,³².0¹⁶,³⁵]hexatriacontane-2,8,11,17,23,26-hexone)

PDB for NP0251890 ((1r,4r,6s,9r,13s,16r,19r,21s,24s,28s,32r,35s)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,34,36-hexaoxaheptacyclo[17.11.2.2⁴,¹⁶.1⁶,⁹.1²¹,²⁴.0¹,³².0¹⁶,³⁵]hexatriacontane-2,8,11,17,23,26-hexone)

3D PDB for NP0251890 ((1r,4r,6s,9r,13s,16r,19r,21s,24s,28s,32r,35s)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,34,36-hexaoxaheptacyclo[17.11.2.2⁴,¹⁶.1⁶,⁹.1²¹,²⁴.0¹,³².0¹⁶,³⁵]hexatriacontane-2,8,11,17,23,26-hexone)

SMILES for NP0251890 ((1r,4r,6s,9r,13s,16r,19r,21s,24s,28s,32r,35s)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,34,36-hexaoxaheptacyclo[17.11.2.2⁴,¹⁶.1⁶,⁹.1²¹,²⁴.0¹,³².0¹⁶,³⁵]hexatriacontane-2,8,11,17,23,26-hexone)

INCHI for NP0251890 ((1r,4r,6s,9r,13s,16r,19r,21s,24s,28s,32r,35s)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,34,36-hexaoxaheptacyclo[17.11.2.2⁴,¹⁶.1⁶,⁹.1²¹,²⁴.0¹,³².0¹⁶,³⁵]hexatriacontane-2,8,11,17,23,26-hexone)

Structure for NP0251890 ((1r,4r,6s,9r,13s,16r,19r,21s,24s,28s,32r,35s)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,34,36-hexaoxaheptacyclo[17.11.2.2⁴,¹⁶.1⁶,⁹.1²¹,²⁴.0¹,³².0¹⁶,³⁵]hexatriacontane-2,8,11,17,23,26-hexone)

3D Structure for NP0251890 ((1r,4r,6s,9r,13s,16r,19r,21s,24s,28s,32r,35s)-6,21-dimethyl-13,28-bis(prop-1-en-2-yl)-3,18,31,33,34,36-hexaoxaheptacyclo[17.11.2.2⁴,¹⁶.1⁶,⁹.1²¹,²⁴.0¹,³².0¹⁶,³⁵]hexatriacontane-2,8,11,17,23,26-hexone)