NP-MRD: Showing NP-Card for (1s,2s,3r,4s,7r,9s,10s,11s,12r,15s)-4,9,11,12,15-pentakis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl hexanoate (NP0328911)

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Record Information

Version

2.0

Created at

2022-09-12 12:47:42 UTC

Updated at

2022-09-12 12:47:43 UTC

NP-MRD ID

NP0328911

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,3r,4s,7r,9s,10s,11s,12r,15s)-4,9,11,12,15-pentakis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl hexanoate

Description

(1S,2S,3R,4S,7R,9S,10S,11S,12R,15S)-4,9,11,12,15-pentakis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]Heptadec-13-en-2-yl hexanoate belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system. (1s,2s,3r,4s,7r,9s,10s,11s,12r,15s)-4,9,11,12,15-pentakis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl hexanoate is found in Taxus baccata. Based on a literature review very few articles have been published on (1S,2S,3R,4S,7R,9S,10S,11S,12R,15S)-4,9,11,12,15-pentakis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]Heptadec-13-en-2-yl hexanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122214472D          

 50 53  0  0  1  0            999 V2000
   -4.5109    1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7965    1.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0820    1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675    1.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6531    1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386    1.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386    2.6525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241    1.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904    1.8275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1467    1.2783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9660    1.3757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7910    1.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4599    0.7149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2791    0.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    0.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    0.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477   -0.6068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1346   -0.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153   -0.1406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6545   -0.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606    0.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8214    0.5202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1733    1.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5928    0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109   -0.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410    1.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778    2.0575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2812    1.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8454    2.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6061    3.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6487    2.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3203    2.8987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0297    3.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198    4.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004    4.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7293    4.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6439    3.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729    4.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779    4.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280    4.2035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0888    4.9154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138    4.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220    4.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3306    5.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400    2.6875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4408    2.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257    3.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429    2.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804    2.5097    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 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  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
 10 22  1  1  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 32 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
  9 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 37 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END

     RDKit          3D

102105  0  0  0  0  0  0  0  0999 V2000
    7.7843    1.2718    1.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    0.3502    2.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781    0.5399    3.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1626    0.1821    1.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990    0.3869    1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397    0.0790    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151   -0.2392   -0.4288 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033    0.1342    0.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787   -0.1798   -0.6817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1376   -1.1876   -0.2846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5917   -1.3492   -0.4284 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2837   -1.9267   -1.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0641   -2.3305    0.6894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7181   -3.4740    0.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9896   -3.7818    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6240   -5.0072   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6392   -3.0690    1.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872   -2.8626    1.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192   -3.5143    0.6730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3938   -4.2417   -0.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207   -3.5011   -1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6045   -2.5534   -0.2765 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9582   -2.5437   -0.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514   -3.5454   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3286   -3.4315    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543   -4.6971   -0.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661   -0.0857   -0.0753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4550   -0.2346    0.7809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849    0.2764    2.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7805    0.0644    2.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402    0.9370    2.4718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138    0.8499   -1.1994 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1890    0.2905   -2.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451    0.5268   -2.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9404   -0.0849   -4.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2179    1.2785   -2.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5414    1.6459   -1.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338    2.8205   -0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9293    3.4209   -0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594    3.4185   -0.5530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5320    4.0757    0.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357    5.3951    0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    6.0411    2.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089    6.0452   -0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6354    2.3122   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743    1.1699   -1.2554 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8668    1.4066   -1.9722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3355    1.3988   -2.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700    2.6493   -3.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353    0.3045   -3.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371    2.1733    1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7983    1.6142    2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7816    0.6818    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   -0.7255    2.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6850    0.5991    3.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2762   -0.0643    3.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398    1.5999    3.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3857   -0.8858    1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6065    0.8776    0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007   -0.3237    2.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650    1.4351    2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5714   -0.6603   -1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159   -1.0404    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656   -1.6636   -2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4545   -3.0556   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4039   -1.7404   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7995   -1.8765    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8523   -5.7659   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0241   -4.6793   -1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4538   -5.3695    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5725   -2.2265    2.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707   -3.7133    2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7184   -4.0541    1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450   -3.0882   -2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -4.1066   -1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592   -4.4392   -0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7565   -2.6886   -0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6847   -3.2920    1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470    0.5030    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4598   -0.6739    2.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2998    1.0587    2.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4199   -0.3127    3.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5140    1.4800   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0300    0.6808   -4.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3157   -0.8970   -4.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9990   -0.4186   -3.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971    3.1689    0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493    3.4005   -1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293    4.5246   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298    4.2260   -1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353    5.9520    2.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6088    7.1251    2.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932    5.5179    2.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712    1.8812    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5824    2.8734   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879    2.0108   -1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532    3.3890   -3.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577    3.0190   -2.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1813    2.3938   -4.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3338    0.5958   -4.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0182   -0.6825   -2.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3366    0.2321   -3.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 22  1  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 11  1  0
 11 12  1  6
 11 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 27 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 32 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 45  1  0
 45 46  1  0
 46 47  1  6
 46 48  1  0
 48 49  1  0
 48 50  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 22 23  1  1
 23 24  1  0
 24 25  1  0
 24 26  2  0
 46  9  1  0
 11 10  1  0
 48 37  1  0
 19 22  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  9 62  1  6
 10 63  1  1
 21 74  1  0
 21 75  1  0
 19 73  1  1
 18 71  1  0
 18 72  1  0
 13 67  1  1
 16 68  1  0
 16 69  1  0
 16 70  1  0
 12 64  1  0
 12 65  1  0
 12 66  1  0
 27 79  1  1
 30 80  1  0
 30 81  1  0
 30 82  1  0
 32 83  1  1
 35 84  1  0
 35 85  1  0
 35 86  1  0
 39 87  1  0
 39 88  1  0
 39 89  1  0
 40 90  1  6
 45 94  1  0
 45 95  1  0
 47 96  1  0
 49 97  1  0
 49 98  1  0
 49 99  1  0
 50100  1  0
 50101  1  0
 50102  1  0
 43 91  1  0
 43 92  1  0
 43 93  1  0
 25 76  1  0
 25 77  1  0
 25 78  1  0
M  END


  Mrv1652309122214472D          

 50 53  0  0  1  0            999 V2000
   -4.5109    1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7965    1.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0820    1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675    1.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6531    1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386    1.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386    2.6525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241    1.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904    1.8275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1467    1.2783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9660    1.3757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7910    1.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4599    0.7149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2791    0.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    0.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    0.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477   -0.6068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1346   -0.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153   -0.1406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6545   -0.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606    0.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8214    0.5202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1733    1.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5928    0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109   -0.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410    1.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778    2.0575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2812    1.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8454    2.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6061    3.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6487    2.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3203    2.8987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0297    3.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198    4.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004    4.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7293    4.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6439    3.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729    4.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779    4.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280    4.2035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0888    4.9154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138    4.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220    4.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3306    5.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400    2.6875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4408    2.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257    3.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429    2.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804    2.5097    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 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  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
 10 22  1  1  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 32 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
  9 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 37 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0328911

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(=O)O[C@H]1[C@@H]2[C@@]3(CO[C@@H]3C[C@H](OC(C)=O)[C@@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)C2=C(C)[C@H](C[C@]1(O)C2(C)C)OC(C)=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H52O14/c1-11-12-13-14-27(42)49-32-30-34(10,25(46-20(4)38)15-26-35(30,17-44-26)50-23(7)41)31(48-22(6)40)29(47-21(5)39)28-18(2)24(45-19(3)37)16-36(32,43)33(28,8)9/h24-26,29-32,43H,11-17H2,1-10H3/t24-,25-,26+,29+,30-,31+,32-,34+,35-,36+/m0/s1

> <INCHI_KEY>
XBVXASYQLGSARL-XXAMYCPPSA-N

> <FORMULA>
C36H52O14

> <MOLECULAR_WEIGHT>
708.798

> <EXACT_MASS>
708.335706354

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
73.6770753687243

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,4S,7R,9S,10S,11S,12R,15S)-4,9,11,12,15-pentakis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl hexanoate

> <JCHEM_LOGP>
1.578807190666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.273351786376114

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5540359286390872

> <JCHEM_POLAR_SURFACE_AREA>
187.26

> <JCHEM_REFRACTIVITY>
171.25410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,4S,7R,9S,10S,11S,12R,15S)-4,9,11,12,15-pentakis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl hexanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.420   2.641   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.087   3.411   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.753   2.641   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.419   3.411   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.086   2.641   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.752   3.411   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.752   4.951   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.418   2.641   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.915   3.411   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.141   2.386   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.670   2.568   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.210   2.566   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.592   1.334   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.121   1.516   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.043   0.283   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.572   0.464   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.436  -1.133   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.985  -0.081   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.455  -0.263   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.222  -1.185   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.300   0.049   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.533   0.971   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.323   1.924   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.107   1.353   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.327  -0.172   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.316   2.305   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.625   3.841   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.125   3.491   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.178   4.614   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.731   6.088   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.678   4.264   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.331   5.411   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.655   6.197   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.637   7.737   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.294   8.491   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.961   8.523   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.069   6.442   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.189   7.799   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.945   9.141   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.612   7.846   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.166   9.175   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.706   9.166   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.468   7.828   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.484  10.495   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.119   6.448   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.635   5.017   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.823   4.520   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.915   5.622   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.133   4.097   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.137   4.685   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   46                                                  
CONECT   10    9   11   22                                                  
CONECT   11   10   12   13   27                                             
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   19   10   23                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   11   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   38   48                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   40   46                                                       
CONECT   46   45    9   47   48                                             
CONECT   47   46                                                            
CONECT   48   46   37   49   50                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,3R,4S,7R,9S,10S,11S,12R,15S)-4,9,11,12,15-Pentakis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0,.0,]heptadec-13-en-2-yl hexanoic acid	Generator

Chemical Formula

C₃₆H₅₂O₁₄

Average Mass

708.7980 Da

Monoisotopic Mass

708.33571 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCC(=O)O[C@H]1[C@@H]2[C@@]3(CO[C@@H]3C[C@H](OC(C)=O)[C@@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)C2=C(C)[C@H](C[C@]1(O)C2(C)C)OC(C)=O)OC(C)=O

InChI Identifier

InChI=1S/C36H52O14/c1-11-12-13-14-27(42)49-32-30-34(10,25(46-20(4)38)15-26-35(30,17-44-26)50-23(7)41)31(48-22(6)40)29(47-21(5)39)28-18(2)24(45-19(3)37)16-36(32,43)33(28,8)9/h24-26,29-32,43H,11-17H2,1-10H3/t24-,25-,26+,29+,30-,31+,32-,34+,35-,36+/m0/s1

InChI Key

XBVXASYQLGSARL-XXAMYCPPSA-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
Taxus baccata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Taxanes and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Taxane diterpenoid
Fatty acid ester
Fatty acyl
Tertiary alcohol
Carboxylic acid ester
Oxetane
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic oxygen compound
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

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

4479174

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5321431

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,3r,4s,7r,9s,10s,11s,12r,15s)-4,9,11,12,15-pentakis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl hexanoate (NP0328911)

MOL for NP0328911 ((1s,2s,3r,4s,7r,9s,10s,11s,12r,15s)-4,9,11,12,15-pentakis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl hexanoate)

3D MOL for NP0328911 ((1s,2s,3r,4s,7r,9s,10s,11s,12r,15s)-4,9,11,12,15-pentakis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl hexanoate)

3D SDF for NP0328911 ((1s,2s,3r,4s,7r,9s,10s,11s,12r,15s)-4,9,11,12,15-pentakis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl hexanoate)

3D-SDF for NP0328911 ((1s,2s,3r,4s,7r,9s,10s,11s,12r,15s)-4,9,11,12,15-pentakis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl hexanoate)

PDB for NP0328911 ((1s,2s,3r,4s,7r,9s,10s,11s,12r,15s)-4,9,11,12,15-pentakis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl hexanoate)

3D PDB for NP0328911 ((1s,2s,3r,4s,7r,9s,10s,11s,12r,15s)-4,9,11,12,15-pentakis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl hexanoate)

SMILES for NP0328911 ((1s,2s,3r,4s,7r,9s,10s,11s,12r,15s)-4,9,11,12,15-pentakis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl hexanoate)

INCHI for NP0328911 ((1s,2s,3r,4s,7r,9s,10s,11s,12r,15s)-4,9,11,12,15-pentakis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl hexanoate)

Structure for NP0328911 ((1s,2s,3r,4s,7r,9s,10s,11s,12r,15s)-4,9,11,12,15-pentakis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl hexanoate)

3D Structure for NP0328911 ((1s,2s,3r,4s,7r,9s,10s,11s,12r,15s)-4,9,11,12,15-pentakis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl hexanoate)