NP-MRD: Showing NP-Card for methyl (2r)-2-(acetyloxy)-2-[(1r,2s,4s,5s,6s,10r,11r,12r,13r,14r,15r,17s,18s)-12,14-bis(acetyloxy)-6-(furan-3-yl)-2,4,11,17-tetrahydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-18-yl]acetate (NP0169359)

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Record Information

Version

2.0

Created at

2022-09-03 05:17:44 UTC

Updated at

2022-09-03 05:17:44 UTC

NP-MRD ID

NP0169359

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (2r)-2-(acetyloxy)-2-[(1r,2s,4s,5s,6s,10r,11r,12r,13r,14r,15r,17s,18s)-12,14-bis(acetyloxy)-6-(furan-3-yl)-2,4,11,17-tetrahydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-18-yl]acetate

Description

Methyl (2R)-2-(acetyloxy)-2-[(1R,2S,4S,5S,6R,10R,11R,12R,13R,14R,15R,17S,18S)-12,14-bis(acetyloxy)-6-(furan-3-yl)-2,4,11,17-tetrahydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]Octadecan-18-yl]acetate belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. methyl (2r)-2-(acetyloxy)-2-[(1r,2s,4s,5s,6s,10r,11r,12r,13r,14r,15r,17s,18s)-12,14-bis(acetyloxy)-6-(furan-3-yl)-2,4,11,17-tetrahydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-18-yl]acetate is found in Xylocarpus granatum. Based on a literature review very few articles have been published on methyl (2R)-2-(acetyloxy)-2-[(1R,2S,4S,5S,6R,10R,11R,12R,13R,14R,15R,17S,18S)-12,14-bis(acetyloxy)-6-(furan-3-yl)-2,4,11,17-tetrahydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]Octadecan-18-yl]acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032207172D          

 48 53  0  0  1  0            999 V2000
   -3.5322    0.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7612    1.1828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214    0.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525   -0.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504    0.9557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2193    1.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591    2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300    1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279    3.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    0.4349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6234   -0.3973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4104   -0.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127    0.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -0.1959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1890   -0.0668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184   -0.9649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1964   -1.1693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5251   -1.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448   -2.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6736   -2.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8357   -1.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677   -0.8888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9523   -1.5565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009   -2.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958   -2.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -0.1147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3099   -0.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6123    0.0242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1392   -0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9524   -0.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4793   -1.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2387    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7118    0.9368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9981    1.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0519    3.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8256    2.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7924    1.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    0.7979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1849    1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    1.4327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6580    2.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585    1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    0.5201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8094    1.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692    0.5431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3385    1.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10  5  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 14  1  1  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 39  2  0  0  0  0
 34 40  1  0  0  0  0
 29 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 27 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 10 47  1  0  0  0  0
 14 47  1  0  0  0  0
 47 48  1  6  0  0  0
M  END

     RDKit          3D

 90 95  0  0  0  0  0  0  0  0999 V2000
   -1.4166   -4.5437   -1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213   -3.3406   -1.2475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660   -2.8732    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5404   -3.6191    0.8878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8807   -1.6288    0.4814 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6873   -1.4214   -0.7278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0074   -1.7344   -0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7849   -1.4900   -2.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5939   -2.2231    0.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0678   -0.4148    0.7321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9076    0.7678    1.1325 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3437    0.7905    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5550    0.9834    2.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689    0.9958    2.3300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3579    1.1296    3.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837    2.0699    1.3077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3350    2.0770    0.6354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3009    2.0791   -0.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0585    3.0109   -1.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0411    3.0361   -2.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7774    3.8562   -0.8508 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0844    1.8977    0.2587 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8266    3.1350    0.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919    4.0564   -0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942    5.2829   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702    3.8798   -1.7441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835    0.8354    0.6676 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7435    1.5242    1.7318 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1163    0.6672   -0.3875 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.8085    0.9623   -2.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0095    0.3825   -2.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1192   -1.4374   -1.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9420    0.0396    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 49  1  0
  1 50  1  0
  1 51  1  0
  5 52  1  1
  8 53  1  0
  8 54  1  0
  8 55  1  0
 10 56  1  6
 12 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 15 62  1  0
 16 63  1  1
 17 64  1  1
 20 65  1  0
 20 66  1  0
 20 67  1  0
 22 68  1  6
 25 69  1  0
 25 70  1  0
 25 71  1  0
 28 72  1  0
 29 73  1  6
 30 74  1  0
 30 75  1  0
 34 76  1  6
 39 79  1  0
 37 78  1  0
 36 77  1  0
 41 80  1  0
 41 81  1  0
 41 82  1  0
 42 83  1  6
 43 84  1  0
 44 85  1  0
 44 86  1  0
 46 87  1  0
 48 88  1  0
 48 89  1  0
 48 90  1  0
M  END


  Mrv1652309032207172D          

 48 53  0  0  1  0            999 V2000
   -3.5322    0.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7612    1.1828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214    0.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525   -0.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504    0.9557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2193    1.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591    2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300    1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279    3.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    0.4349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6234   -0.3973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4104   -0.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127    0.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -0.1959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1890   -0.0668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184   -0.9649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1964   -1.1693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5251   -1.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448   -2.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6736   -2.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8357   -1.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677   -0.8888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9523   -1.5565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009   -2.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958   -2.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -0.1147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3099   -0.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6123    0.0242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1392   -0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9524   -0.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4793   -1.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2387    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7118    0.9368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9981    1.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0519    3.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8256    2.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7924    1.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    0.7979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1849    1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    1.4327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6580    2.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585    1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    0.5201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8094    1.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692    0.5431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3385    1.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10  5  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 14  1  1  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 39  2  0  0  0  0
 34 40  1  0  0  0  0
 29 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 27 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 10 47  1  0  0  0  0
 14 47  1  0  0  0  0
 47 48  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0169359

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@H](OC(C)=O)[C@H]1[C@@]2(C)C[C@]3(O)[C@H]([C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@]2(O)[C@@H]4CC(=O)O[C@@H](C5=COC=C5)[C@]4(C)[C@@H](O)C[C@]2(O)[C@]13C

> <INCHI_IDENTIFIER>
InChI=1S/C33H42O15/c1-14(34)45-22(27(39)43-7)23-28(4)13-31(40)21(25(28)46-15(2)35)26(47-16(3)36)33(42)18-10-20(38)48-24(17-8-9-44-12-17)29(18,5)19(37)11-32(33,41)30(23,31)6/h8-9,12,18-19,21-26,37,40-42H,10-11,13H2,1-7H3/t18-,19+,21-,22-,23+,24+,25-,26-,28-,29+,30-,31+,32+,33-/m1/s1

> <INCHI_KEY>
VBGZOHGNHYQYIF-FIOUTPPMSA-N

> <FORMULA>
C33H42O15

> <MOLECULAR_WEIGHT>
678.684

> <EXACT_MASS>
678.252370652

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
65.76677831179327

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R)-2-(acetyloxy)-2-[(1R,2S,4S,5S,6R,10R,11R,12R,13R,14R,15R,17S,18S)-12,14-bis(acetyloxy)-6-(furan-3-yl)-2,4,11,17-tetrahydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0^{2,11}.0^{5,10}.0^{13,17}]octadecan-18-yl]acetate

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
-1.5910858329999982

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.592552632710529

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.408497156956095

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8887600329207697

> <JCHEM_POLAR_SURFACE_AREA>
225.55999999999995

> <JCHEM_REFRACTIVITY>
155.18

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-(methyl (acetyloxy)[(1R,2S,4S,5S,6R,10R,11R,12R,13R,14R,15R,17S,18S)-12,14-bis(acetyloxy)-6-(furan-3-yl)-2,4,11,17-tetrahydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0^{2,11}.0^{5,10}.0^{13,17}]octadecan-18-yl]acetate)

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.593   1.660   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.154   2.208   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.960   1.236   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.205  -0.285   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.521   1.784   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.276   3.304   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.470   4.277   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.909   3.728   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.225   5.797   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.326   0.812   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.164  -0.742   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.633  -1.204   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.397   0.804   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.698  -0.366   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.220  -0.125   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.154  -1.801   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.367  -2.183   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.980  -3.595   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.510  -3.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.124  -5.182   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.427  -2.532   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.740  -1.659   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.644  -2.905   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.017  -4.312   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.922  -5.558   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.485  -4.472   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.358  -0.214   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.312  -1.423   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.876   0.045   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.860  -1.140   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.378  -0.881   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.361  -2.066   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       7.912   0.564   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.929   1.749   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.463   3.193   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.609   4.474   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.563   5.683   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.008   5.148   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.946   3.610   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.411   1.489   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.945   2.934   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.427   2.674   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.962   4.119   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.909   2.415   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.375   0.971   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.511   2.246   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.689   1.014   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.632   2.553   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5   11   47                                                  
CONECT   11   10   12   13   17                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16   47                                             
CONECT   15   14                                                            
CONECT   16   14   17   22                                                  
CONECT   17   16   11   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   16   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28   29   45                                             
CONECT   28   27                                                            
CONECT   29   27   30   40                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36   39                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   35                                                       
CONECT   40   34   29   41   42                                             
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   27   46   47                                             
CONECT   46   45                                                            
CONECT   47   45   10   14   48                                             
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Value	Source
Methyl (2R)-2-(acetyloxy)-2-[(1R,2S,4S,5S,6R,10R,11R,12R,13R,14R,15R,17S,18S)-12,14-bis(acetyloxy)-6-(furan-3-yl)-2,4,11,17-tetrahydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0,.0,.0,]octadecan-18-yl]acetic acid	Generator

Chemical Formula

C₃₃H₄₂O₁₅

Average Mass

678.6840 Da

Monoisotopic Mass

678.25237 Da

IUPAC Name

methyl (2R)-2-(acetyloxy)-2-[(1R,2S,4S,5S,6R,10R,11R,12R,13R,14R,15R,17S,18S)-12,14-bis(acetyloxy)-6-(furan-3-yl)-2,4,11,17-tetrahydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0^{2,11}.0^{5,10}.0^{13,17}]octadecan-18-yl]acetate

Traditional Name

(R)-(methyl (acetyloxy)[(1R,2S,4S,5S,6R,10R,11R,12R,13R,14R,15R,17S,18S)-12,14-bis(acetyloxy)-6-(furan-3-yl)-2,4,11,17-tetrahydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0^{2,11}.0^{5,10}.0^{13,17}]octadecan-18-yl]acetate)

CAS Registry Number

Not Available

SMILES

COC(=O)[C@H](OC(C)=O)[C@H]1[C@@]2(C)C[C@]3(O)[C@H]([C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@]2(O)[C@@H]4CC(=O)O[C@@H](C5=COC=C5)[C@]4(C)[C@@H](O)C[C@]2(O)[C@]13C

InChI Identifier

InChI=1S/C33H42O15/c1-14(34)45-22(27(39)43-7)23-28(4)13-31(40)21(25(28)46-15(2)35)26(47-16(3)36)33(42)18-10-20(38)48-24(17-8-9-44-12-17)29(18,5)19(37)11-32(33,41)30(23,31)6/h8-9,12,18-19,21-26,37,40-42H,10-11,13H2,1-7H3/t18-,19+,21-,22-,23+,24+,25-,26-,28-,29+,30-,31+,32+,33-/m1/s1

InChI Key

VBGZOHGNHYQYIF-FIOUTPPMSA-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
Xylocarpus granatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
Mexicanolide
Prostaglandin skeleton
Steroid lactone
Eicosanoid
6-hydroxysteroid
Hydroxysteroid
Oxosteroid
2-oxosteroid
3-oxasteroid
Steroid
Pentacarboxylic acid or derivatives
Naphthopyran
Naphthalene
Delta valerolactone
Delta_valerolactone
Pyran
Fatty acyl
Oxane
Tertiary alcohol
Cyclic alcohol
Furan
Methyl ester
Heteroaromatic compound
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Polyol
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	1.03	ALOGPS
logP	-1.6	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	12.41	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	225.56 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	155.18 m³·mol⁻¹	ChemAxon
Polarizability	65.77 Å³	ChemAxon
Number of Rings	6	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11843315

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (2r)-2-(acetyloxy)-2-[(1r,2s,4s,5s,6s,10r,11r,12r,13r,14r,15r,17s,18s)-12,14-bis(acetyloxy)-6-(furan-3-yl)-2,4,11,17-tetrahydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-18-yl]acetate (NP0169359)

MOL for NP0169359 (methyl (2r)-2-(acetyloxy)-2-[(1r,2s,4s,5s,6s,10r,11r,12r,13r,14r,15r,17s,18s)-12,14-bis(acetyloxy)-6-(furan-3-yl)-2,4,11,17-tetrahydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-18-yl]acetate)

3D MOL for NP0169359 (methyl (2r)-2-(acetyloxy)-2-[(1r,2s,4s,5s,6s,10r,11r,12r,13r,14r,15r,17s,18s)-12,14-bis(acetyloxy)-6-(furan-3-yl)-2,4,11,17-tetrahydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-18-yl]acetate)

3D SDF for NP0169359 (methyl (2r)-2-(acetyloxy)-2-[(1r,2s,4s,5s,6s,10r,11r,12r,13r,14r,15r,17s,18s)-12,14-bis(acetyloxy)-6-(furan-3-yl)-2,4,11,17-tetrahydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-18-yl]acetate)

3D-SDF for NP0169359 (methyl (2r)-2-(acetyloxy)-2-[(1r,2s,4s,5s,6s,10r,11r,12r,13r,14r,15r,17s,18s)-12,14-bis(acetyloxy)-6-(furan-3-yl)-2,4,11,17-tetrahydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-18-yl]acetate)

PDB for NP0169359 (methyl (2r)-2-(acetyloxy)-2-[(1r,2s,4s,5s,6s,10r,11r,12r,13r,14r,15r,17s,18s)-12,14-bis(acetyloxy)-6-(furan-3-yl)-2,4,11,17-tetrahydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-18-yl]acetate)

3D PDB for NP0169359 (methyl (2r)-2-(acetyloxy)-2-[(1r,2s,4s,5s,6s,10r,11r,12r,13r,14r,15r,17s,18s)-12,14-bis(acetyloxy)-6-(furan-3-yl)-2,4,11,17-tetrahydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-18-yl]acetate)

SMILES for NP0169359 (methyl (2r)-2-(acetyloxy)-2-[(1r,2s,4s,5s,6s,10r,11r,12r,13r,14r,15r,17s,18s)-12,14-bis(acetyloxy)-6-(furan-3-yl)-2,4,11,17-tetrahydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-18-yl]acetate)

INCHI for NP0169359 (methyl (2r)-2-(acetyloxy)-2-[(1r,2s,4s,5s,6s,10r,11r,12r,13r,14r,15r,17s,18s)-12,14-bis(acetyloxy)-6-(furan-3-yl)-2,4,11,17-tetrahydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-18-yl]acetate)

Structure for NP0169359 (methyl (2r)-2-(acetyloxy)-2-[(1r,2s,4s,5s,6s,10r,11r,12r,13r,14r,15r,17s,18s)-12,14-bis(acetyloxy)-6-(furan-3-yl)-2,4,11,17-tetrahydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-18-yl]acetate)

3D Structure for NP0169359 (methyl (2r)-2-(acetyloxy)-2-[(1r,2s,4s,5s,6s,10r,11r,12r,13r,14r,15r,17s,18s)-12,14-bis(acetyloxy)-6-(furan-3-yl)-2,4,11,17-tetrahydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-18-yl]acetate)