NP-MRD: Showing NP-Card for (1r,2r,3r,4s,5s,7r,9r,10s,11s,14r)-1,2,8,16-tetrakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-phenoxytetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-11-yl acetate (NP0169355)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 05:17:27 UTC

Updated at

2022-09-03 05:17:27 UTC

NP-MRD ID

NP0169355

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3r,4s,5s,7r,9r,10s,11s,14r)-1,2,8,16-tetrakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-phenoxytetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-11-yl acetate

Description

(1R,2R,3R,4S,5S,7R,9R,10S,11S,14R)-1,2,11,16-tetrakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-phenoxytetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]Hexadecan-8-yl acetate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (1r,2r,3r,4s,5s,7r,9r,10s,11s,14r)-1,2,8,16-tetrakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-phenoxytetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-11-yl acetate is found in Euphorbia paralias. Based on a literature review very few articles have been published on (1R,2R,3R,4S,5S,7R,9R,10S,11S,14R)-1,2,11,16-tetrakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-phenoxytetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]Hexadecan-8-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032207172D          

 49 53  0  0  1  0            999 V2000
    0.6836   -1.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666   -1.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500   -1.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9457   -0.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180    0.6680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2031   -0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153    1.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565    2.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836    2.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667    3.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055    3.0074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0051    3.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5751    4.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313    5.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4057    4.6588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807    2.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932    2.0108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5102    2.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0638    2.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8718    1.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    1.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6128    0.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2784    0.8110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8138    0.0914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233   -0.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055   -1.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1628   -0.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500    1.1983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7302    2.7252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2782    3.6859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0349    4.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987    5.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2806    5.4035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177    2.0108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4992    2.1256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9457    2.9768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    2.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417    2.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664    2.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3605    2.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9299    3.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052    3.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8609    1.3841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5201    0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2674    0.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    1.1983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3413    0.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 30 25  1  6  0  0  0
 19 30  1  0  0  0  0
  6 30  1  0  0  0  0
 13 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  6  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 37 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
  5 48  1  0  0  0  0
 36 48  1  0  0  0  0
 48 49  1  6  0  0  0
M  END

     RDKit          3D

 95 99  0  0  0  0  0  0  0  0999 V2000
   -5.3757    0.4019    3.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736    0.9270    2.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3851    1.6375    3.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639    0.6715    1.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0734    1.2160    0.6544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3888    0.2461   -0.2557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6981    1.2453   -1.1609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8564    0.6358   -2.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626   -0.5815   -1.6941 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3042   -1.2324   -2.8964 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136   -2.3108   -3.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918   -2.8644   -4.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219   -2.8372   -2.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557   -0.0931   -1.0685 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3364   -0.3535   -1.9326 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108    0.5597   -2.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1628    0.1883   -3.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272    1.7760   -2.6406 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5124   -0.5249    0.2970 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8097    0.1011    0.7876 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0135    1.4170    0.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115    2.0056    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740    3.3485   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4269    3.9912   -0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152    3.2948   -0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5947    1.9719   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3976    1.3224    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338   -0.0141    2.3165 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9519    1.3330    2.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741   -0.5757    2.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932   -0.0463    1.3751 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7251    1.3311    1.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509   -0.5828    1.4745 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6721   -1.8195    2.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2115   -2.0177    3.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489   -3.3572    4.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8216   -1.0683    3.9960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5960   -0.8209    0.3001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6074   -1.9265    0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8277   -1.4956   -0.8544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6226   -2.4563   -1.4888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863   -3.7968   -1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5276   -4.6414   -2.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -4.2798   -0.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9332    1.9242   -1.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3055    2.2485   -2.7363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7100    2.1521   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5634    3.5909    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1688    1.8579   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0946    0.4376    4.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5755   -0.6694    3.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3403    0.9352    3.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3930    1.8094    1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228   -0.1992   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1948    2.0585   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0892    1.3834   -2.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167    0.4161   -3.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662   -3.1293   -4.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -2.1132   -5.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8053   -3.7644   -4.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632    1.0352   -1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6048    1.1247   -3.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9679   -0.2835   -2.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8461   -0.4709   -4.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374   -1.6336    0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7112   -0.4924    0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400    3.8698   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4582    5.0390   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5567    3.7782   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    1.3802   -0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015    0.2976    0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775   -0.7032    2.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    1.5915    3.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9741    2.1682    2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182    1.3761    3.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276   -0.2069    3.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325   -1.6818    2.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0613    1.7674    1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3325    0.0968    2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766   -4.0884    3.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -3.6708    3.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -3.2606    5.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1446   -2.2958   -0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9891   -2.7352    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783   -1.4607    1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1136   -2.1317   -0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5587   -4.2288   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706   -4.8444   -3.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6213   -5.6668   -1.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3229    3.7225    1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7809    4.1321   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122    4.1591   -0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7589    2.4617    0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4951    2.1937   -1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4318    0.7983   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  1
 31 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 19 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 14  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5 47  1  0
 47 48  1  0
 47 49  1  0
 47 45  1  0
 45 46  2  0
  6 38  1  0
 38 39  1  1
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 38 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 11 13  2  0
 20 28  1  0
 27 22  1  0
 40  9  1  0
 33 31  1  0
 45  7  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 28 72  1  1
 30 76  1  0
 30 77  1  0
 32 78  1  0
 19 65  1  6
 20 66  1  6
 23 67  1  0
 24 68  1  0
 25 69  1  0
 26 70  1  0
 27 71  1  0
 14 61  1  1
 17 62  1  0
 17 63  1  0
 17 64  1  0
  8 56  1  0
  8 57  1  0
  7 55  1  1
  6 54  1  6
  5 53  1  1
  1 50  1  0
  1 51  1  0
  1 52  1  0
 48 90  1  0
 48 91  1  0
 48 92  1  0
 49 93  1  0
 49 94  1  0
 49 95  1  0
 39 83  1  0
 39 84  1  0
 39 85  1  0
 40 86  1  1
 43 87  1  0
 43 88  1  0
 43 89  1  0
 33 79  1  1
 36 80  1  0
 36 81  1  0
 36 82  1  0
 12 58  1  0
 12 59  1  0
 12 60  1  0
M  END


  Mrv1652309032207172D          

 49 53  0  0  1  0            999 V2000
    0.6836   -1.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666   -1.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500   -1.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9457   -0.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180    0.6680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2031   -0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153    1.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565    2.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836    2.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667    3.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055    3.0074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0051    3.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5751    4.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313    5.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4057    4.6588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807    2.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932    2.0108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5102    2.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0638    2.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8718    1.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    1.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6128    0.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2784    0.8110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8138    0.0914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233   -0.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055   -1.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1628   -0.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500    1.1983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7302    2.7252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2782    3.6859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0349    4.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987    5.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2806    5.4035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177    2.0108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4992    2.1256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9457    2.9768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    2.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417    2.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664    2.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3605    2.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9299    3.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052    3.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8609    1.3841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5201    0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2674    0.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    1.1983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3413    0.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 30 25  1  6  0  0  0
 19 30  1  0  0  0  0
  6 30  1  0  0  0  0
 13 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  6  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 37 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
  5 48  1  0  0  0  0
 36 48  1  0  0  0  0
 48 49  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0169355

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1C[C@@]2(O)[C@H]([C@H]1OC1=CC=CC=C1)[C@@H](OC(C)=O)[C@@]1(C[C@@H]3[C@H]([C@H](OC(C)=O)C(C)(C)C3=O)[C@@](C)(C1OC(C)=O)C2OC(C)=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H46O13/c1-17-15-35(43)26(27(17)48-23-13-11-10-12-14-23)30(45-19(3)38)36(49-22(6)41)16-24-25(29(44-18(2)37)33(7,8)28(24)42)34(9,31(35)46-20(4)39)32(36)47-21(5)40/h10-14,17,24-27,29-32,43H,15-16H2,1-9H3/t17-,24+,25+,26+,27-,29-,30+,31?,32?,34+,35+,36+/m0/s1

> <INCHI_KEY>
LINXZMLYWAEFLT-NPZYNBEJSA-N

> <FORMULA>
C36H46O13

> <MOLECULAR_WEIGHT>
686.751

> <EXACT_MASS>
686.293841541

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
70.22717937118992

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,4S,5S,7R,9R,10S,11S,14R)-1,2,8,16-tetrakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-phenoxytetracyclo[7.6.1.0^{3,7}.0^{10,14}]hexadecan-11-yl acetate

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
2.4548755669999975

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.316490665502211

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.396328826093864

> <JCHEM_PKA_STRONGEST_BASIC>
-3.497669777870028

> <JCHEM_POLAR_SURFACE_AREA>
178.02999999999997

> <JCHEM_REFRACTIVITY>
166.314

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,4S,5S,7R,9R,10S,11S,14R)-1,2,8,16-tetrakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-phenoxytetracyclo[7.6.1.0^{3,7}.0^{10,14}]hexadecan-11-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       1.276  -3.543   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.178  -2.197   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.267  -3.394   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.765  -0.503   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.040   1.247   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.580   1.247   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.112  -0.198   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.649   3.334   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.335   3.158   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.479   4.757   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.903   5.156   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.245   6.236   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.810   5.614   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.743   7.147   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.807   8.473   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.725  10.098   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.357   8.696   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.257   5.087   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.027   3.753   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.552   3.968   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.586   5.203   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.227   2.584   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.655   3.400   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.611   1.753   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.120   1.514   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.119   0.171   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.070  -1.183   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.850  -2.772   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.637  -1.464   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.760   2.237   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.363   5.087   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.519   6.880   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.065   8.555   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.304   9.630   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.524  10.087   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.593   3.753   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.932   3.968   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.765   5.557   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.194   5.381   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.998   4.068   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.537   4.107   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.273   5.460   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.469   6.774   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.930   6.734   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.607   2.584   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.838   1.478   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.499   1.514   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.861   2.237   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.637   0.383   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   48                                                  
CONECT    6    5    7    8   30                                             
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14   18   31                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19                                                       
CONECT   19   18   20   30                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   19    6                                                  
CONECT   31   13   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   37   48                                                  
CONECT   37   36   38   45                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
CONECT   45   37   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47    5   36   49                                             
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,3R,4S,5S,7R,9R,10S,11S,14R)-1,2,11,16-Tetrakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-phenoxytetracyclo[7.6.1.0,.0,]hexadecan-8-yl acetic acid	Generator

Chemical Formula

C₃₆H₄₆O₁₃

Average Mass

686.7510 Da

Monoisotopic Mass

686.29384 Da

IUPAC Name

(1R,2R,3R,4S,5S,7R,9R,10S,11S,14R)-1,2,8,16-tetrakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-phenoxytetracyclo[7.6.1.0^{3,7}.0^{10,14}]hexadecan-11-yl acetate

Traditional Name

(1R,2R,3R,4S,5S,7R,9R,10S,11S,14R)-1,2,8,16-tetrakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-phenoxytetracyclo[7.6.1.0^{3,7}.0^{10,14}]hexadecan-11-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@H]1C[C@@]2(O)[C@H]([C@H]1OC1=CC=CC=C1)[C@@H](OC(C)=O)[C@@]1(C[C@@H]3[C@H]([C@H](OC(C)=O)C(C)(C)C3=O)[C@@](C)(C1OC(C)=O)C2OC(C)=O)OC(C)=O

InChI Identifier

InChI=1S/C36H46O13/c1-17-15-35(43)26(27(17)48-23-13-11-10-12-14-23)30(45-19(3)38)36(49-22(6)41)16-24-25(29(44-18(2)37)33(7,8)28(24)42)34(9,31(35)46-20(4)39)32(36)47-21(5)40/h10-14,17,24-27,29-32,43H,15-16H2,1-9H3/t17-,24+,25+,26+,27-,29-,30+,31?,32?,34+,35+,36+/m0/s1

InChI Key

LINXZMLYWAEFLT-NPZYNBEJSA-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
Euphorbia paralias	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Pentacarboxylic acid or derivatives
Phenoxy compound
Phenol ether
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tertiary alcohol
Cyclic alcohol
Ketone
Carboxylic acid ester
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.28	ALOGPS
logP	2.45	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	13.4	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	178.03 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	166.31 m³·mol⁻¹	ChemAxon
Polarizability	70.23 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162817225

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,3r,4s,5s,7r,9r,10s,11s,14r)-1,2,8,16-tetrakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-phenoxytetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-11-yl acetate (NP0169355)

MOL for NP0169355 ((1r,2r,3r,4s,5s,7r,9r,10s,11s,14r)-1,2,8,16-tetrakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-phenoxytetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-11-yl acetate)

3D MOL for NP0169355 ((1r,2r,3r,4s,5s,7r,9r,10s,11s,14r)-1,2,8,16-tetrakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-phenoxytetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-11-yl acetate)

3D SDF for NP0169355 ((1r,2r,3r,4s,5s,7r,9r,10s,11s,14r)-1,2,8,16-tetrakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-phenoxytetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-11-yl acetate)

3D-SDF for NP0169355 ((1r,2r,3r,4s,5s,7r,9r,10s,11s,14r)-1,2,8,16-tetrakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-phenoxytetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-11-yl acetate)

PDB for NP0169355 ((1r,2r,3r,4s,5s,7r,9r,10s,11s,14r)-1,2,8,16-tetrakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-phenoxytetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-11-yl acetate)

3D PDB for NP0169355 ((1r,2r,3r,4s,5s,7r,9r,10s,11s,14r)-1,2,8,16-tetrakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-phenoxytetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-11-yl acetate)

SMILES for NP0169355 ((1r,2r,3r,4s,5s,7r,9r,10s,11s,14r)-1,2,8,16-tetrakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-phenoxytetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-11-yl acetate)

INCHI for NP0169355 ((1r,2r,3r,4s,5s,7r,9r,10s,11s,14r)-1,2,8,16-tetrakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-phenoxytetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-11-yl acetate)

Structure for NP0169355 ((1r,2r,3r,4s,5s,7r,9r,10s,11s,14r)-1,2,8,16-tetrakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-phenoxytetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-11-yl acetate)

3D Structure for NP0169355 ((1r,2r,3r,4s,5s,7r,9r,10s,11s,14r)-1,2,8,16-tetrakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-phenoxytetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-11-yl acetate)