NP-MRD: Showing NP-Card for 12,13-bis(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-9-(2-methoxy-2-oxoethyl)-3,8,14-trimethyl-17-oxo-2,4,18,22-tetraoxaheptacyclo[12.6.1.1³,¹⁰.0¹,¹².0⁵,¹⁰.0⁵,²⁰.0¹⁵,²⁰]docosan-11-yl 2-methylpropanoate (NP0189886)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 06:27:20 UTC

Updated at

2022-09-04 06:27:21 UTC

NP-MRD ID

NP0189886

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12,13-bis(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-9-(2-methoxy-2-oxoethyl)-3,8,14-trimethyl-17-oxo-2,4,18,22-tetraoxaheptacyclo[12.6.1.1³,¹⁰.0¹,¹².0⁵,¹⁰.0⁵,²⁰.0¹⁵,²⁰]docosan-11-yl 2-methylpropanoate

Description

12,13-Bis(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-9-(2-methoxy-2-oxoethyl)-3,8,14-trimethyl-17-oxo-2,4,18,22-tetraoxaheptacyclo[12.6.1.1³,¹⁰.0¹,¹².0⁵,¹⁰.0⁵,²⁰.0¹⁵,²⁰]Docosan-11-yl 2-methylpropanoate 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. 12,13-bis(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-9-(2-methoxy-2-oxoethyl)-3,8,14-trimethyl-17-oxo-2,4,18,22-tetraoxaheptacyclo[12.6.1.1³,¹⁰.0¹,¹².0⁵,¹⁰.0⁵,²⁰.0¹⁵,²⁰]docosan-11-yl 2-methylpropanoate is found in Pseudocedrela kotschyi. Based on a literature review very few articles have been published on 12,13-bis(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-9-(2-methoxy-2-oxoethyl)-3,8,14-trimethyl-17-oxo-2,4,18,22-tetraoxaheptacyclo[12.6.1.1³,¹⁰.0¹,¹².0⁵,¹⁰.0⁵,²⁰.0¹⁵,²⁰]Docosan-11-yl 2-methylpropanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042208272D          

 55 62  0  0  0  0            999 V2000
    8.9181   -2.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1040   -2.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5814   -2.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8730   -1.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673   -2.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2447   -1.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5381   -1.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2503   -1.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711   -0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7923    0.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3254    1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1372    0.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0466    1.7940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8830   -0.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2414   -1.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0588   -1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2056   -0.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4789    0.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0123   -0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993   -0.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7166   -1.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6197   -0.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800   -0.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986   -0.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4332   -1.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3595   -1.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1321   -2.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7081   -3.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4845   -4.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6850   -4.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604   -4.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8599   -4.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8368   -5.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989   -2.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7298   -3.6753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3359   -4.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668   -5.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812   -4.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569   -3.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8784   -4.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325   -4.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540   -5.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4651   -4.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156   -3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3370   -3.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867   -2.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446   -2.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445   -1.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663   -1.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713   -0.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8655   -0.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552   -0.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472   -0.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201   -1.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058   -2.0668    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  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  2  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  6 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  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
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 34 47  1  0  0  0  0
 47 48  1  0  0  0  0
 23 48  1  0  0  0  0
 47 49  1  0  0  0  0
 21 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 44 55  1  0  0  0  0
 49 55  1  0  0  0  0
M  END

     RDKit          3D

103110  0  0  0  0  0  0  0  0999 V2000
   -4.7064    3.4825    2.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744    2.6473    2.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7880    2.3449    1.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1929    2.8804    0.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203    1.5130    1.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408    0.4368    0.6156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5702   -0.4979    0.5644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6611   -0.1759    1.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990   -0.6413   -0.7379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3538   -1.6074   -0.6175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3438   -2.7146   -1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4258   -3.7594   -1.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119   -2.8463   -2.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9846    0.5509   -1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2340    1.0709   -1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3819    2.1679   -1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856    2.3156   -2.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179    1.3820   -2.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2531   -1.9525    0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809   -2.3640    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511   -1.6363    0.7798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1296   -2.0763    2.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -1.1709    2.7400 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6156   -1.1705    4.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0327   -1.2403    2.3939 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463   -1.2514    1.0918 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5861   -1.9219    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643   -1.8675   -0.8849 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1287   -2.4675   -1.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677   -0.3698   -0.9983 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2281    0.1569   -1.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5228    0.8994   -2.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8696    1.4342   -2.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5962    1.1234   -3.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    0.0408    0.3817 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4233    0.8571    0.8292 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831    1.4244    1.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8637    2.3061    2.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535    1.1754    2.8855 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414    0.6553    0.3208 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8771    1.5283   -0.7295 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945    2.8786   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941    3.4167    0.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881    3.6381   -2.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6134    3.4785   -2.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656    5.1234   -1.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0556   -0.1893    0.8631 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0175   -0.0503    2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545   -2.3960   -0.9226 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6175   -3.7347   -1.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0954   -4.8497   -0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902   -5.9322   -1.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692   -4.5743    0.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -3.5315    1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470   -2.2551    0.4718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7752    3.9417    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6013    4.3583    3.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6543    2.9439    2.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7032    2.1746    1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768    1.0480    2.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611    1.0127   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3734    0.5611    1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153   -0.0598    2.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2613   -1.1371    1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5824   -1.0274   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6206   -4.0583   -2.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3607   -3.3138   -0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0292   -4.5666   -0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9796    0.6790   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2936    2.7821   -1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4476    1.2937   -2.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670   -2.5381    0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0215   -2.0569    2.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548   -2.2191   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8722   -3.4565    0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -1.6873    4.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577   -1.5372    4.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931   -0.1092    4.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995   -1.2988    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7784   -2.9241    0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0127   -1.7860   -1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5351   -3.4064   -1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7184   -2.5842   -2.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908   -0.0811   -1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600    1.4344   -1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7618    2.4828   -3.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4271    0.8822   -3.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4942    2.4452    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4278    1.8155    3.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563    3.3021    2.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049    1.4448    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452    3.3874   -2.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9825    4.4327   -2.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626    3.1961   -1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151    2.6536   -3.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2730    5.3710   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742    5.3756   -1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6234    5.7068   -2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737   -1.7270   -1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416   -3.7166   -2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5105   -3.9097   -1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1314   -3.3437    2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623   -3.8639    1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6 47  1  0
 47 48  1  1
 48 23  1  0
 23 24  1  1
 23 22  1  0
 22 21  1  0
 21 20  1  6
 20 19  1  0
 19  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14 18  2  0
 18 17  1  0
 17 16  1  0
 16 15  2  0
 21 55  1  0
 55 54  1  1
 54 53  1  0
 53 51  1  0
 51 52  2  0
 51 50  1  0
 50 49  1  0
 49 28  1  0
 28 29  1  6
 28 27  1  0
 27 26  1  0
 26 25  1  1
 26 35  1  0
 35 36  1  1
 36 37  1  0
 37 38  1  0
 37 39  2  0
 35 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 35 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
  7  6  1  0
 15 14  1  0
 49 55  1  0
 30 28  1  0
 21 47  1  0
 26 55  1  0
 40 47  1  0
 25 23  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  5 59  1  0
  5 60  1  0
  6 61  1  6
 24 76  1  0
 24 77  1  0
 24 78  1  0
 20 74  1  0
 20 75  1  0
 19 72  1  0
 19 73  1  0
  8 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  6
 12 66  1  0
 12 67  1  0
 12 68  1  0
 18 71  1  0
 16 70  1  0
 15 69  1  0
 54102  1  0
 54103  1  0
 50100  1  0
 50101  1  0
 49 99  1  6
 29 81  1  0
 29 82  1  0
 29 83  1  0
 27 79  1  0
 27 80  1  0
 38 88  1  0
 38 89  1  0
 38 90  1  0
 30 84  1  6
 33 85  1  0
 33 86  1  0
 33 87  1  0
 40 91  1  1
 44 92  1  0
 45 93  1  0
 45 94  1  0
 45 95  1  0
 46 96  1  0
 46 97  1  0
 46 98  1  0
M  END


  Mrv1652309042208272D          

 55 62  0  0  0  0            999 V2000
    8.9181   -2.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1040   -2.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5814   -2.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8730   -1.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673   -2.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2447   -1.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5381   -1.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2503   -1.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711   -0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7923    0.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3254    1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1372    0.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0466    1.7940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8830   -0.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2414   -1.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0588   -1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2056   -0.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4789    0.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0123   -0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993   -0.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7166   -1.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6197   -0.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800   -0.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986   -0.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4332   -1.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3595   -1.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1321   -2.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7081   -3.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4845   -4.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6850   -4.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604   -4.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8599   -4.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8368   -5.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989   -2.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7298   -3.6753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3359   -4.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668   -5.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812   -4.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569   -3.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8784   -4.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325   -4.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540   -5.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4651   -4.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156   -3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3370   -3.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867   -2.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446   -2.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445   -1.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663   -1.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713   -0.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8655   -0.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552   -0.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472   -0.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201   -1.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058   -2.0668    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  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  2  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  6 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  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
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 34 47  1  0  0  0  0
 47 48  1  0  0  0  0
 23 48  1  0  0  0  0
 47 49  1  0  0  0  0
 21 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 44 55  1  0  0  0  0
 49 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0189886

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC1C23OC4(C)OC2(CCC1(C)C(OC(C)=O)C1=COC=C1)C12COC(=O)CC1C1(C)CC2(O4)C(OC(C)=O)(C1OC(C)=O)C3OC(=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C39H48O16/c1-19(2)29(45)51-31-38-25(15-26(43)46-9)32(6,28(49-20(3)40)23-10-13-47-16-23)11-12-36(38)35-18-48-27(44)14-24(35)33(7)17-37(35,54-34(8,53-36)55-38)39(31,52-22(5)42)30(33)50-21(4)41/h10,13,16,19,24-25,28,30-31H,11-12,14-15,17-18H2,1-9H3

> <INCHI_KEY>
PLNWCPKDDIKITN-UHFFFAOYSA-N

> <FORMULA>
C39H48O16

> <MOLECULAR_WEIGHT>
772.797

> <EXACT_MASS>
772.294235466

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
75.25442237677824

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12,13-bis(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-9-(2-methoxy-2-oxoethyl)-3,8,14-trimethyl-17-oxo-2,4,18,22-tetraoxaheptacyclo[12.6.1.1^{3,10}.0^{1,12}.0^{5,10}.0^{5,20}.0^{15,20}]docosan-11-yl 2-methylpropanoate

> <JCHEM_LOGP>
2.6989798076666647

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8619852403472974

> <JCHEM_POLAR_SURFACE_AREA>
198.63

> <JCHEM_REFRACTIVITY>
179.11970000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
12,13-bis(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-9-(2-methoxy-2-oxoethyl)-3,8,14-trimethyl-17-oxo-2,4,18,22-tetraoxaheptacyclo[12.6.1.1^{3,10}.0^{1,12}.0^{5,10}.0^{5,20}.0^{15,20}]docosan-11-yl 2-methylpropanoate

> <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      16.647  -5.262   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      15.127  -5.510   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      14.152  -4.319   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      14.696  -2.878   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.632  -4.568   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.657  -3.376   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.204  -1.901   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.534  -2.678   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.199  -0.725   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.679   0.724   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      13.674   1.899   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.189   1.625   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.154   3.349   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.715  -0.999   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.384  -2.387   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.910  -2.179   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      17.184  -0.663   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      15.827   0.065   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.223  -0.723   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.705  -1.140   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.804  -2.782   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.623  -0.966   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.176  -1.865   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.024  -0.332   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.142  -2.164   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.004  -3.637   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.580  -5.154   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.655  -6.257   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.238  -7.739   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.745  -8.119   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.313  -8.842   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.805  -8.462   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.895 -10.324   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.025  -5.547   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.829  -6.860   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.094  -8.214   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.898  -9.527   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.872  -9.151   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.013  -6.703   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.240  -8.226   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.034  -9.184   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.261 -10.707   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.601  -8.619   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.629  -5.843   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.362  -6.719   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.202  -4.857   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.990  -4.275   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.430  -2.500   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       6.844  -3.211   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.666  -1.435   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.349  -0.649   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       4.023  -1.435   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.702  -0.645   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       3.958  -2.971   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.237  -3.858   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                                                       
CONECT    6    5    7   26                                                  
CONECT    7    6    8    9   19                                             
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14                                                       
CONECT   19    7   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26   49                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25   48                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25    6   21   27                                             
CONECT   27   26   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   27   35   39   47                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   39   45   46   55                                             
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   34   48   49                                             
CONECT   48   47   23                                                       
CONECT   49   47   21   50   55                                             
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   44   49                                                  
MASTER        0    0    0    0    0    0    0    0   55    0  124    0
END

View in JSmol

Synonyms

Value	Source
12,13-Bis(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-9-(2-methoxy-2-oxoethyl)-3,8,14-trimethyl-17-oxo-2,4,18,22-tetraoxaheptacyclo[12.6.1.1,.0,.0,.0,.0,]docosan-11-yl 2-methylpropanoic acid	Generator

Chemical Formula

C₃₉H₄₈O₁₆

Average Mass

772.7970 Da

Monoisotopic Mass

772.29424 Da

IUPAC Name

12,13-bis(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-9-(2-methoxy-2-oxoethyl)-3,8,14-trimethyl-17-oxo-2,4,18,22-tetraoxaheptacyclo[12.6.1.1^{3,10}.0^{1,12}.0^{5,10}.0^{5,20}.0^{15,20}]docosan-11-yl 2-methylpropanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)CC1C23OC4(C)OC2(CCC1(C)C(OC(C)=O)C1=COC=C1)C12COC(=O)CC1C1(C)CC2(O4)C(OC(C)=O)(C1OC(C)=O)C3OC(=O)C(C)C

InChI Identifier

InChI=1S/C39H48O16/c1-19(2)29(45)51-31-38-25(15-26(43)46-9)32(6,28(49-20(3)40)23-10-13-47-16-23)11-12-36(38)35-18-48-27(44)14-24(35)33(7)17-37(35,54-34(8,53-36)55-38)39(31,52-22(5)42)30(33)50-21(4)41/h10,13,16,19,24-25,28,30-31H,11-12,14-15,17-18H2,1-9H3

InChI Key

PLNWCPKDDIKITN-UHFFFAOYSA-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
Pseudocedrela kotschyi	LOTUS Database	35616633

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
Diterpene lactone
Diterpenoid
Hexacarboxylic acid or derivatives
1,3-dioxepane
Carboxylic acid orthoester
Delta valerolactone
Dioxepane
Delta_valerolactone
Ortho ester
Oxane
Meta-dioxane
Methyl ester
Furan
Heteroaromatic compound
Meta-dioxolane
Lactone
Orthocarboxylic acid derivative
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
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	2.7	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	198.63 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	179.12 m³·mol⁻¹	ChemAxon
Polarizability	75.25 Å³	ChemAxon
Number of Rings	8	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

17262696

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22748170

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12,13-bis(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-9-(2-methoxy-2-oxoethyl)-3,8,14-trimethyl-17-oxo-2,4,18,22-tetraoxaheptacyclo[12.6.1.1³,¹⁰.0¹,¹².0⁵,¹⁰.0⁵,²⁰.0¹⁵,²⁰]docosan-11-yl 2-methylpropanoate (NP0189886)

MOL for NP0189886 (12,13-bis(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-9-(2-methoxy-2-oxoethyl)-3,8,14-trimethyl-17-oxo-2,4,18,22-tetraoxaheptacyclo[12.6.1.1³,¹⁰.0¹,¹².0⁵,¹⁰.0⁵,²⁰.0¹⁵,²⁰]docosan-11-yl 2-methylpropanoate)

3D MOL for NP0189886 (12,13-bis(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-9-(2-methoxy-2-oxoethyl)-3,8,14-trimethyl-17-oxo-2,4,18,22-tetraoxaheptacyclo[12.6.1.1³,¹⁰.0¹,¹².0⁵,¹⁰.0⁵,²⁰.0¹⁵,²⁰]docosan-11-yl 2-methylpropanoate)

3D SDF for NP0189886 (12,13-bis(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-9-(2-methoxy-2-oxoethyl)-3,8,14-trimethyl-17-oxo-2,4,18,22-tetraoxaheptacyclo[12.6.1.1³,¹⁰.0¹,¹².0⁵,¹⁰.0⁵,²⁰.0¹⁵,²⁰]docosan-11-yl 2-methylpropanoate)

3D-SDF for NP0189886 (12,13-bis(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-9-(2-methoxy-2-oxoethyl)-3,8,14-trimethyl-17-oxo-2,4,18,22-tetraoxaheptacyclo[12.6.1.1³,¹⁰.0¹,¹².0⁵,¹⁰.0⁵,²⁰.0¹⁵,²⁰]docosan-11-yl 2-methylpropanoate)

PDB for NP0189886 (12,13-bis(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-9-(2-methoxy-2-oxoethyl)-3,8,14-trimethyl-17-oxo-2,4,18,22-tetraoxaheptacyclo[12.6.1.1³,¹⁰.0¹,¹².0⁵,¹⁰.0⁵,²⁰.0¹⁵,²⁰]docosan-11-yl 2-methylpropanoate)

3D PDB for NP0189886 (12,13-bis(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-9-(2-methoxy-2-oxoethyl)-3,8,14-trimethyl-17-oxo-2,4,18,22-tetraoxaheptacyclo[12.6.1.1³,¹⁰.0¹,¹².0⁵,¹⁰.0⁵,²⁰.0¹⁵,²⁰]docosan-11-yl 2-methylpropanoate)

SMILES for NP0189886 (12,13-bis(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-9-(2-methoxy-2-oxoethyl)-3,8,14-trimethyl-17-oxo-2,4,18,22-tetraoxaheptacyclo[12.6.1.1³,¹⁰.0¹,¹².0⁵,¹⁰.0⁵,²⁰.0¹⁵,²⁰]docosan-11-yl 2-methylpropanoate)

INCHI for NP0189886 (12,13-bis(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-9-(2-methoxy-2-oxoethyl)-3,8,14-trimethyl-17-oxo-2,4,18,22-tetraoxaheptacyclo[12.6.1.1³,¹⁰.0¹,¹².0⁵,¹⁰.0⁵,²⁰.0¹⁵,²⁰]docosan-11-yl 2-methylpropanoate)

Structure for NP0189886 (12,13-bis(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-9-(2-methoxy-2-oxoethyl)-3,8,14-trimethyl-17-oxo-2,4,18,22-tetraoxaheptacyclo[12.6.1.1³,¹⁰.0¹,¹².0⁵,¹⁰.0⁵,²⁰.0¹⁵,²⁰]docosan-11-yl 2-methylpropanoate)

3D Structure for NP0189886 (12,13-bis(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-9-(2-methoxy-2-oxoethyl)-3,8,14-trimethyl-17-oxo-2,4,18,22-tetraoxaheptacyclo[12.6.1.1³,¹⁰.0¹,¹².0⁵,¹⁰.0⁵,²⁰.0¹⁵,²⁰]docosan-11-yl 2-methylpropanoate)