NP-MRD: Showing NP-Card for (1r,2r,4s,6s,7s,8r,9s,10s,11s,12s,13s)-6,7-bis(acetyloxy)-8-(benzoyloxy)-12-ethenyl-2-hydroxy-5,5,9,13-tetramethyl-15-oxo-14,16-dioxatetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-11-yl benzoate (NP0195541)

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Record Information

Version

2.0

Created at

2022-09-04 13:25:32 UTC

Updated at

2022-09-04 13:25:32 UTC

NP-MRD ID

NP0195541

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,4s,6s,7s,8r,9s,10s,11s,12s,13s)-6,7-bis(acetyloxy)-8-(benzoyloxy)-12-ethenyl-2-hydroxy-5,5,9,13-tetramethyl-15-oxo-14,16-dioxatetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-11-yl benzoate

Description

Staminolactone B belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. (1r,2r,4s,6s,7s,8r,9s,10s,11s,12s,13s)-6,7-bis(acetyloxy)-8-(benzoyloxy)-12-ethenyl-2-hydroxy-5,5,9,13-tetramethyl-15-oxo-14,16-dioxatetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-11-yl benzoate was first documented in 2000 (PMID: 11086900). Based on a literature review very few articles have been published on Staminolactone B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042215252D          

 50 55  0  0  1  0            999 V2000
    0.3810    4.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478    3.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    2.9135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0669    2.7530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6225    3.3629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6274    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606    4.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9154    4.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4865    4.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4913    5.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202    5.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104    1.9078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1291    1.7106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8887    2.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762    0.9234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8226    0.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    0.4677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4796   -0.1611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100    1.2550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2356    1.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6603    2.2555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0285    2.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776    1.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8993    0.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619    0.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1814    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8766    0.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647   -0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7395    1.3514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5448    1.1718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7918    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5971    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2337   -0.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4925    2.1385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0506    2.7461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8558    2.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1029    1.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4139    3.1740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872    2.3181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4402    3.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9983    3.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035    3.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7512    4.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460    4.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989    5.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570    6.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0622    5.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3093    5.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 14 21  1  6  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 36 41  1  0  0  0  0
 15 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
M  END

     RDKit          3D

 92 97  0  0  0  0  0  0  0  0999 V2000
    2.9089    2.6528   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114    2.2774   -1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5796    0.8771   -1.6788 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8776   -0.1279   -0.7197 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1759    0.0986    0.5723 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9816   -0.5325    1.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5848   -1.5237    1.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725   -0.1581    2.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.9828    3.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190    1.1982    4.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5097    0.3342    5.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -0.7940    5.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707   -1.0219    3.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4509   -0.1936   -1.1579 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4365   -0.7764   -0.2682 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0130   -1.5851    0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782   -1.4239   -0.9985 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3946   -2.2582   -2.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711   -2.0987   -2.7757 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8669   -2.2774   -4.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4663   -0.7387   -2.5669 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7657   -0.7029   -3.1436 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9932    0.7135   -3.0345 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9812    1.0399   -4.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    1.3358   -3.3188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8571    0.2715   -3.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278    0.2204   -4.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6791   -2.1015   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610   -3.5894    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0120   -2.0041   -0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9486    3.7376    0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
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 12 59  1  0
 13 60  1  0
 14 61  1  6
 16 62  1  0
 16 63  1  0
 16 64  1  0
 41 87  1  1
 46 88  1  0
 47 89  1  0
 48 90  1  0
 49 91  1  0
 50 92  1  0
M  END


  Mrv1652309042215252D          

 50 55  0  0  1  0            999 V2000
    0.3810    4.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478    3.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    2.9135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0669    2.7530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6225    3.3629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6274    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606    4.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9154    4.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4865    4.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4913    5.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202    5.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104    1.9078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1291    1.7106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8887    2.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762    0.9234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8226    0.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    0.4677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4796   -0.1611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100    1.2550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2356    1.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6603    2.2555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0285    2.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776    1.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8993    0.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619    0.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1814    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8766    0.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647   -0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7395    1.3514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5448    1.1718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7918    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5971    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2337   -0.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4925    2.1385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0506    2.7461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8558    2.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1029    1.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4139    3.1740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872    2.3181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4402    3.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9983    3.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035    3.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7512    4.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460    4.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989    5.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570    6.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0622    5.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3093    5.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 14 21  1  6  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 36 41  1  0  0  0  0
 15 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0195541

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1[C@@H](OC(C)=O)C(C)(C)[C@@H]2C[C@@H](O)[C@@]34O[C@@](C)(OC3=O)[C@@H](C=C)[C@@H](OC(=O)C3=CC=CC=C3)[C@@H]4[C@@]2(C)[C@H]1OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H42O12/c1-8-24-27(47-32(42)22-15-11-9-12-16-22)29-36(6)25(19-26(41)38(29)34(44)49-37(24,7)50-38)35(4,5)30(46-21(3)40)28(45-20(2)39)31(36)48-33(43)23-17-13-10-14-18-23/h8-18,24-31,41H,1,19H2,2-7H3/t24-,25-,26+,27+,28-,29+,30+,31-,36-,37+,38-/m0/s1

> <INCHI_KEY>
XMQCLXXXCHXFQN-CWUCWMPNSA-N

> <FORMULA>
C38H42O12

> <MOLECULAR_WEIGHT>
690.742

> <EXACT_MASS>
690.267626792

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
69.08211683330815

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,6S,7S,8R,9S,10S,11S,12S,13S)-6,7-bis(acetyloxy)-8-(benzoyloxy)-12-ethenyl-2-hydroxy-5,5,9,13-tetramethyl-15-oxo-14,16-dioxatetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-11-yl benzoate

> <JCHEM_LOGP>
5.281188110333331

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.70841927795668

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3637374078217483

> <JCHEM_POLAR_SURFACE_AREA>
160.96

> <JCHEM_REFRACTIVITY>
173.82219999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,6S,7S,8R,9S,10S,11S,12S,13S)-6,7-bis(acetyloxy)-8-(benzoyloxy)-12-ethenyl-2-hydroxy-5,5,9,13-tetramethyl-15-oxo-14,16-dioxatetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-11-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       0.711   8.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.769   6.891   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.280   5.439   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.858   5.139   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.895   6.277   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.904   7.817   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.593   9.326   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.575   8.595   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.237   7.833   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.908   8.611   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.917  10.151   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.255  10.913   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.584  10.135   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.313   3.561   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.841   3.193   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.392   4.666   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.302   1.724   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.269   0.558   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.759   0.873   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.762  -0.301   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.192   2.343   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.306   3.339   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.233   4.210   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.053   5.058   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.518   2.766   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.679   1.631   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.422   0.113   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.805   1.388   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.103   0.559   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.214  -0.034   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.847   2.523   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.350   2.187   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.811   0.718   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.315   0.383   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.770  -0.416   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.386   3.992   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.428   5.126   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.931   4.791   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.392   3.321   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      11.973   5.925   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.883   4.327   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.422   5.796   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.463   6.931   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.967   6.595   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.002   8.400   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.499   8.735   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.038  10.204   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.080  11.338   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.583  11.003   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.044   9.534   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    4   15   21                                                  
CONECT   15   14   16   17   41                                             
CONECT   16   15                                                            
CONECT   17   15   18   28                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   14   22   26                                             
CONECT   22   21   23                                                       
CONECT   23   22    3   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   21   27                                                  
CONECT   27   26                                                            
CONECT   28   17   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   15   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

View in JSmol

Synonyms

Value	Source
Staminolactone-b	MeSH

Chemical Formula

C₃₈H₄₂O₁₂

Average Mass

690.7420 Da

Monoisotopic Mass

690.26763 Da

IUPAC Name

(1R,2R,4S,6S,7S,8R,9S,10S,11S,12S,13S)-6,7-bis(acetyloxy)-8-(benzoyloxy)-12-ethenyl-2-hydroxy-5,5,9,13-tetramethyl-15-oxo-14,16-dioxatetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-11-yl benzoate

Traditional Name

(1R,2R,4S,6S,7S,8R,9S,10S,11S,12S,13S)-6,7-bis(acetyloxy)-8-(benzoyloxy)-12-ethenyl-2-hydroxy-5,5,9,13-tetramethyl-15-oxo-14,16-dioxatetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-11-yl benzoate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1[C@@H](OC(C)=O)C(C)(C)[C@@H]2C[C@@H](O)[C@@]34O[C@@](C)(OC3=O)[C@@H](C=C)[C@@H](OC(=O)C3=CC=CC=C3)[C@@H]4[C@@]2(C)[C@H]1OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C38H42O12/c1-8-24-27(47-32(42)22-15-11-9-12-16-22)29-36(6)25(19-26(41)38(29)34(44)49-37(24,7)50-38)35(4,5)30(46-21(3)40)28(45-20(2)39)31(36)48-33(43)23-17-13-10-14-18-23/h8-18,24-31,41H,1,19H2,2-7H3/t24-,25-,26+,27+,28-,29+,30+,31-,36-,37+,38-/m0/s1

InChI Key

XMQCLXXXCHXFQN-CWUCWMPNSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Naphthopyran
Benzoate ester
Naphthalene
Benzoic acid or derivatives
Benzoyl
Caprolactone
Oxepane
Ketal
Pyran
Oxane
Cyclitol or derivatives
Monocyclic benzene moiety
Benzenoid
Cyclic alcohol
Meta-dioxolane
Secondary alcohol
Lactone
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organooxygen compound
Alcohol
Organic oxide
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	5.28	ChemAxon
pKa (Strongest Acidic)	13.71	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	160.96 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	173.82 m³·mol⁻¹	ChemAxon
Polarizability	69.08 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

C00033388

Chemspider ID

8851473

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10676125

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tezuka Y, Stampoulis P, Banskota AH, Awale S, Tran KQ, Saiki I, Kadota S: Constituents of the Vietnamese medicinal plant Orthosiphon stamineus. Chem Pharm Bull (Tokyo). 2000 Nov;48(11):1711-9. doi: 10.1248/cpb.48.1711. [PubMed:11086900 ]
LOTUS database [Link]

Showing NP-Card for (1r,2r,4s,6s,7s,8r,9s,10s,11s,12s,13s)-6,7-bis(acetyloxy)-8-(benzoyloxy)-12-ethenyl-2-hydroxy-5,5,9,13-tetramethyl-15-oxo-14,16-dioxatetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-11-yl benzoate (NP0195541)

MOL for NP0195541 ((1r,2r,4s,6s,7s,8r,9s,10s,11s,12s,13s)-6,7-bis(acetyloxy)-8-(benzoyloxy)-12-ethenyl-2-hydroxy-5,5,9,13-tetramethyl-15-oxo-14,16-dioxatetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-11-yl benzoate)

3D MOL for NP0195541 ((1r,2r,4s,6s,7s,8r,9s,10s,11s,12s,13s)-6,7-bis(acetyloxy)-8-(benzoyloxy)-12-ethenyl-2-hydroxy-5,5,9,13-tetramethyl-15-oxo-14,16-dioxatetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-11-yl benzoate)

3D SDF for NP0195541 ((1r,2r,4s,6s,7s,8r,9s,10s,11s,12s,13s)-6,7-bis(acetyloxy)-8-(benzoyloxy)-12-ethenyl-2-hydroxy-5,5,9,13-tetramethyl-15-oxo-14,16-dioxatetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-11-yl benzoate)

3D-SDF for NP0195541 ((1r,2r,4s,6s,7s,8r,9s,10s,11s,12s,13s)-6,7-bis(acetyloxy)-8-(benzoyloxy)-12-ethenyl-2-hydroxy-5,5,9,13-tetramethyl-15-oxo-14,16-dioxatetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-11-yl benzoate)

PDB for NP0195541 ((1r,2r,4s,6s,7s,8r,9s,10s,11s,12s,13s)-6,7-bis(acetyloxy)-8-(benzoyloxy)-12-ethenyl-2-hydroxy-5,5,9,13-tetramethyl-15-oxo-14,16-dioxatetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-11-yl benzoate)

3D PDB for NP0195541 ((1r,2r,4s,6s,7s,8r,9s,10s,11s,12s,13s)-6,7-bis(acetyloxy)-8-(benzoyloxy)-12-ethenyl-2-hydroxy-5,5,9,13-tetramethyl-15-oxo-14,16-dioxatetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-11-yl benzoate)

SMILES for NP0195541 ((1r,2r,4s,6s,7s,8r,9s,10s,11s,12s,13s)-6,7-bis(acetyloxy)-8-(benzoyloxy)-12-ethenyl-2-hydroxy-5,5,9,13-tetramethyl-15-oxo-14,16-dioxatetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-11-yl benzoate)

INCHI for NP0195541 ((1r,2r,4s,6s,7s,8r,9s,10s,11s,12s,13s)-6,7-bis(acetyloxy)-8-(benzoyloxy)-12-ethenyl-2-hydroxy-5,5,9,13-tetramethyl-15-oxo-14,16-dioxatetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-11-yl benzoate)

Structure for NP0195541 ((1r,2r,4s,6s,7s,8r,9s,10s,11s,12s,13s)-6,7-bis(acetyloxy)-8-(benzoyloxy)-12-ethenyl-2-hydroxy-5,5,9,13-tetramethyl-15-oxo-14,16-dioxatetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-11-yl benzoate)

3D Structure for NP0195541 ((1r,2r,4s,6s,7s,8r,9s,10s,11s,12s,13s)-6,7-bis(acetyloxy)-8-(benzoyloxy)-12-ethenyl-2-hydroxy-5,5,9,13-tetramethyl-15-oxo-14,16-dioxatetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-11-yl benzoate)