NP-MRD: Showing NP-Card for ethyl 2-[(1s,3r,4s,7r,8s,9s,11s,14s,17r,22s,23r,26s)-22-(acetyloxy)-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.1¹,⁸.0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁶]hexacos-16(20)-en-17-yl]acetate (NP0142804)

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Record Information

Version

2.0

Created at

2022-09-01 21:25:41 UTC

Updated at

2022-09-01 21:25:41 UTC

NP-MRD ID

NP0142804

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ethyl 2-[(1s,3r,4s,7r,8s,9s,11s,14s,17r,22s,23r,26s)-22-(acetyloxy)-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.1¹,⁸.0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁶]hexacos-16(20)-en-17-yl]acetate

Description

Ethyl 2-[(1S,3R,4S,7R,8S,9S,11S,14S,17R,22S,23R,26S)-22-(acetyloxy)-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.1¹,⁸.0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁶]Hexacos-16(20)-en-17-yl]acetate belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. Based on a literature review very few articles have been published on ethyl 2-[(1S,3R,4S,7R,8S,9S,11S,14S,17R,22S,23R,26S)-22-(acetyloxy)-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.1¹,⁸.0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁶]Hexacos-16(20)-en-17-yl]acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309012223252D          

 44 50  0  0  1  0            999 V2000
   11.2480   -2.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1860   -1.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4425   -1.3555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3804   -0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0618   -0.0677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6369   -0.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5749    0.6474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2040    1.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8907    1.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7430    2.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6825    2.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0680    1.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8729    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1103    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3180    1.1008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3756    0.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8224   -0.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9754   -0.3104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2761   -1.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4271   -0.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6188   -1.7468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -0.6304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9573   -1.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307    0.2109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5433    0.4323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8187    1.2796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1501    1.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3498    1.6019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6557    2.0479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6085    2.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171    1.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192    1.7352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3165    0.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402    0.8040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5474    1.1176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2768    2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    2.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1607    1.9573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7409    2.5659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4257    3.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9284    3.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6133    4.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7463    3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5725    2.5449    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
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 18 19  1  1  0  0  0
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 22 23  1  1  0  0  0
 24 22  1  6  0  0  0
 25 24  1  6  0  0  0
 18 25  1  0  0  0  0
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 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
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 24 34  1  0  0  0  0
 28 34  1  0  0  0  0
 26 35  1  6  0  0  0
 15 35  1  6  0  0  0
 26 36  1  0  0  0  0
 36 37  2  0  0  0  0
 38 36  1  6  0  0  0
 15 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 39 44  1  0  0  0  0
 12 44  1  0  0  0  0
M  END

     RDKit          3D

 86 92  0  0  0  0  0  0  0  0999 V2000
    7.3960    1.3225    3.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479   -0.1394    3.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0680   -0.5188    2.9740 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3911    0.0583    1.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9607    0.9931    1.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0307   -0.4498    1.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500    0.3184    0.3947 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2940    0.1401   -0.6674 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8435   -0.8949   -1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6710   -2.1549   -1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9417   -0.4261   -2.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3872   -0.6791    0.1561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0277   -1.6996    0.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1911   -1.3349    2.2292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3133   -2.1953    2.7883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8069   -3.2047    1.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4017   -1.2342    3.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6174   -1.5250    3.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7906    0.0070    3.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3279   -0.2281    0.8867 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0466   -2.4260   -1.4588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884   -0.5020   -1.2914 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.4618    2.0306   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2190    1.6115   -4.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
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 44 85  1  0
 44 86  1  0
 42 82  1  0
 42 83  1  0
 42 84  1  0
M  END


  Mrv1652309012223252D          

 44 50  0  0  1  0            999 V2000
   11.2480   -2.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1860   -1.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4425   -1.3555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3804   -0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0618   -0.0677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6369   -0.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5749    0.6474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2040    1.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8907    1.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7430    2.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6825    2.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0680    1.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8729    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1103    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3180    1.1008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3756    0.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8224   -0.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9754   -0.3104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2761   -1.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4271   -0.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6188   -1.7468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -0.6304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9573   -1.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307    0.2109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5433    0.4323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8187    1.2796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1501    1.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3498    1.6019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6557    2.0479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6085    2.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171    1.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192    1.7352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3165    0.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402    0.8040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5474    1.1176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2768    2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    2.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1607    1.9573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7409    2.5659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4257    3.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9284    3.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6133    4.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7463    3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5725    2.5449    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 24 22  1  6  0  0  0
 25 24  1  6  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 34 33  1  1  0  0  0
 24 34  1  0  0  0  0
 28 34  1  0  0  0  0
 26 35  1  6  0  0  0
 15 35  1  6  0  0  0
 26 36  1  0  0  0  0
 36 37  2  0  0  0  0
 38 36  1  6  0  0  0
 15 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 39 44  1  0  0  0  0
 12 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0142804

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)C[C@H]1OC(C)(C)C2=C1C[C@]13CC[C@@]4(C)[C@@H]5[C@H]([C@H](C)C4=O)[C@H]4OC(=O)[C@@H](C)[C@H]4O[C@@]5(O1)C(=O)[C@@H]3[C@H](C2)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H42O11/c1-8-39-21(35)12-19-17-13-32-10-9-31(7)26-22(14(2)27(31)36)25-24(15(3)29(38)41-25)43-33(26,44-32)28(37)23(32)20(40-16(4)34)11-18(17)30(5,6)42-19/h14-15,19-20,22-26H,8-13H2,1-7H3/t14-,15-,19+,20-,22+,23-,24+,25+,26-,31-,32-,33-/m0/s1

> <INCHI_KEY>
LFFSDTHWFZQTRP-CVBXLKQXSA-N

> <FORMULA>
C33H42O11

> <MOLECULAR_WEIGHT>
614.688

> <EXACT_MASS>
614.272712172

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
63.9863384692667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2-[(1S,3R,4S,7R,8S,9S,11S,14S,17R,22S,23R,26S)-22-(acetyloxy)-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.1^{1,8}.0^{3,7}.0^{14,23}.0^{16,20}.0^{11,26}]hexacos-16(20)-en-17-yl]acetate

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
3.2171707783333323

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.327777707990215

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.01438390199593

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8819503661028105

> <JCHEM_POLAR_SURFACE_AREA>
140.73000000000002

> <JCHEM_REFRACTIVITY>
151.04789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl [(1S,3R,4S,7R,8S,9S,11S,14S,17R,22S,23R,26S)-22-(acetyloxy)-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.1^{1,8}.0^{3,7}.0^{14,23}.0^{16,20}.0^{11,26}]hexacos-16(20)-en-17-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 01-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-SEP-22         0                                  
HETATM    1  C   UNK     0      20.996  -4.733   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.880  -3.198   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      19.493  -2.530   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      19.377  -0.995   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      20.649  -0.126   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      17.989  -0.327   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.873   1.209   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      19.047   2.205   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      18.463   3.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.187   5.145   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.941   4.062   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.927   3.514   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.563   2.017   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.139   1.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.660   2.055   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.768   0.424   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.735  -0.757   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.154  -0.579   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.715  -2.013   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.131  -1.763   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.488  -3.261   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.700  -1.177   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.387  -1.981   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.831   0.394   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.347   0.807   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.862   2.389   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.614   3.403   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.120   2.990   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.824   3.823   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.736   5.360   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.632   2.848   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.142   3.239   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.191   1.413   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.728   1.501   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.222   2.086   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      11.717   3.824   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.026   5.200   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      13.367   3.654   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.450   4.790   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.861   6.213   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      14.800   7.434   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.211   8.857   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      16.326   7.232   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      16.002   4.750   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   44                                                  
CONECT   13   12    7   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   35   38                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   25                                             
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   34                                                  
CONECT   25   24   18   26                                                  
CONECT   26   25   27   35   36                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   24   28                                                  
CONECT   35   26   15                                                       
CONECT   36   26   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   15   39                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   39   12                                                       
MASTER        0    0    0    0    0    0    0    0   44    0  100    0
END

View in JSmol

Synonyms

Value	Source
Ethyl 2-[(1S,3R,4S,7R,8S,9S,11S,14S,17R,22S,23R,26S)-22-(acetyloxy)-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.1,.0,.0,.0,.0,]hexacos-16(20)-en-17-yl]acetic acid	Generator

Chemical Formula

C₃₃H₄₂O₁₁

Average Mass

614.6880 Da

Monoisotopic Mass

614.27271 Da

IUPAC Name

ethyl 2-[(1S,3R,4S,7R,8S,9S,11S,14S,17R,22S,23R,26S)-22-(acetyloxy)-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.1^{1,8}.0^{3,7}.0^{14,23}.0^{16,20}.0^{11,26}]hexacos-16(20)-en-17-yl]acetate

Traditional Name

ethyl [(1S,3R,4S,7R,8S,9S,11S,14S,17R,22S,23R,26S)-22-(acetyloxy)-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.1^{1,8}.0^{3,7}.0^{14,23}.0^{16,20}.0^{11,26}]hexacos-16(20)-en-17-yl]acetate

CAS Registry Number

Not Available

SMILES

CCOC(=O)C[C@H]1OC(C)(C)C2=C1C[C@]13CC[C@@]4(C)[C@@H]5[C@H]([C@H](C)C4=O)[C@H]4OC(=O)[C@@H](C)[C@H]4O[C@@]5(O1)C(=O)[C@@H]3[C@H](C2)OC(C)=O

InChI Identifier

InChI=1S/C33H42O11/c1-8-39-21(35)12-19-17-13-32-10-9-31(7)26-22(14(2)27(31)36)25-24(15(3)29(38)41-25)43-33(26,44-32)28(37)23(32)20(40-16(4)34)11-18(17)30(5,6)42-19/h14-15,19-20,22-26H,8-13H2,1-7H3/t14-,15-,19+,20-,22+,23-,24+,25+,26-,31-,32-,33-/m0/s1

InChI Key

LFFSDTHWFZQTRP-CVBXLKQXSA-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 prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Furopyran
Tricarboxylic acid or derivatives
Ketal
Oxepane
3-furanone
Gamma butyrolactone
Oxane
Pyran
Dihydrofuran
Furan
Tetrahydrofuran
Lactone
Ketone
Carboxylic acid ester
Ether
Acetal
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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	2.6	ALOGPS
logP	3.22	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	14.01	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	140.73 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	151.05 m³·mol⁻¹	ChemAxon
Polarizability	63.99 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	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

28285631

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25147098

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for ethyl 2-[(1s,3r,4s,7r,8s,9s,11s,14s,17r,22s,23r,26s)-22-(acetyloxy)-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.1¹,⁸.0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁶]hexacos-16(20)-en-17-yl]acetate (NP0142804)

MOL for NP0142804 (ethyl 2-[(1s,3r,4s,7r,8s,9s,11s,14s,17r,22s,23r,26s)-22-(acetyloxy)-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.1¹,⁸.0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁶]hexacos-16(20)-en-17-yl]acetate)

3D MOL for NP0142804 (ethyl 2-[(1s,3r,4s,7r,8s,9s,11s,14s,17r,22s,23r,26s)-22-(acetyloxy)-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.1¹,⁸.0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁶]hexacos-16(20)-en-17-yl]acetate)

3D SDF for NP0142804 (ethyl 2-[(1s,3r,4s,7r,8s,9s,11s,14s,17r,22s,23r,26s)-22-(acetyloxy)-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.1¹,⁸.0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁶]hexacos-16(20)-en-17-yl]acetate)

3D-SDF for NP0142804 (ethyl 2-[(1s,3r,4s,7r,8s,9s,11s,14s,17r,22s,23r,26s)-22-(acetyloxy)-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.1¹,⁸.0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁶]hexacos-16(20)-en-17-yl]acetate)

PDB for NP0142804 (ethyl 2-[(1s,3r,4s,7r,8s,9s,11s,14s,17r,22s,23r,26s)-22-(acetyloxy)-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.1¹,⁸.0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁶]hexacos-16(20)-en-17-yl]acetate)

3D PDB for NP0142804 (ethyl 2-[(1s,3r,4s,7r,8s,9s,11s,14s,17r,22s,23r,26s)-22-(acetyloxy)-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.1¹,⁸.0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁶]hexacos-16(20)-en-17-yl]acetate)

SMILES for NP0142804 (ethyl 2-[(1s,3r,4s,7r,8s,9s,11s,14s,17r,22s,23r,26s)-22-(acetyloxy)-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.1¹,⁸.0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁶]hexacos-16(20)-en-17-yl]acetate)

INCHI for NP0142804 (ethyl 2-[(1s,3r,4s,7r,8s,9s,11s,14s,17r,22s,23r,26s)-22-(acetyloxy)-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.1¹,⁸.0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁶]hexacos-16(20)-en-17-yl]acetate)

Structure for NP0142804 (ethyl 2-[(1s,3r,4s,7r,8s,9s,11s,14s,17r,22s,23r,26s)-22-(acetyloxy)-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.1¹,⁸.0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁶]hexacos-16(20)-en-17-yl]acetate)

3D Structure for NP0142804 (ethyl 2-[(1s,3r,4s,7r,8s,9s,11s,14s,17r,22s,23r,26s)-22-(acetyloxy)-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.1¹,⁸.0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁶]hexacos-16(20)-en-17-yl]acetate)