NP-MRD: Showing NP-Card for (2r,6r)-6-[(1r,3as,3br,4r,5as,7r,9as,9bs,11s,11ar)-4-{[(2r,3r,4s,5r,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-7,11-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptyl acetate (NP0239774)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 23:25:56 UTC

Updated at

2022-09-06 23:25:57 UTC

NP-MRD ID

NP0239774

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,6r)-6-[(1r,3as,3br,4r,5as,7r,9as,9bs,11s,11ar)-4-{[(2r,3r,4s,5r,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-7,11-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptyl acetate

Description

Mosesin 3 belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. (2r,6r)-6-[(1r,3as,3br,4r,5as,7r,9as,9bs,11s,11ar)-4-{[(2r,3r,4s,5r,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-7,11-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptyl acetate is found in Pardachirus marmoratus. Based on a literature review very few articles have been published on Mosesin 3.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072201252D          

 48 52  0  0  1  0            999 V2000
   -1.9863   -8.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718   -9.7382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573   -8.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716   -8.5007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8716   -7.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -8.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295   -8.5007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7295   -7.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440   -8.9132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5302   -9.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372   -9.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -9.1908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5567   -9.0192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8116   -8.2346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2596   -7.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4526   -7.7930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9006   -7.1799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977   -8.5777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5846   -8.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6186   -8.0631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0665   -7.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8735   -7.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6805   -7.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2325   -7.7200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0395   -7.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9776   -8.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1706   -8.6762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9157   -9.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1087   -9.6323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8538  -10.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4058  -11.0300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2128  -10.8585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7648  -11.4716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5718  -11.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8267  -10.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6337  -10.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8886   -9.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1857  -10.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099  -12.2562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0619  -12.8693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7029  -12.4278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4479  -13.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1508  -11.8147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3439  -11.9862    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  6  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
 11 12  1  1  0  0  0
 13 11  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 16 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  6  0  0  0
 18 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 31 30  1  1  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 17 33  1  0  0  0  0
 33 34  1  1  0  0  0
 35 34  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 35 47  1  0  0  0  0
 47 48  1  1  0  0  0
M  END

     RDKit          3D

110114  0  0  0  0  0  0  0  0999 V2000
   10.6606    0.6069    0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1828    0.4321    0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4787    0.0414    0.0477 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6559    0.7085    2.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2919    0.5755    2.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3986    1.4565    1.6485 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8181    2.8907    1.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9876    1.2246    2.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9449    2.0591    1.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    2.0821    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918    0.8693   -0.6179 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1907   -0.2333   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773    0.4973   -0.2641 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9464    1.7035   -0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2392    1.1284   -1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3513   -0.1708   -0.7720 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2818   -1.1860   -1.2254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3449   -2.2049   -0.0623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0424   -2.2316    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -1.9522   -0.2387 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2678   -2.2390    0.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210   -0.6220   -0.9153 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4864   -0.7816   -2.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -3.5489   -0.5002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7502   -4.4789   -0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -4.1900    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877   -5.3459    0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451   -4.8811   -0.5924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2051   -3.8967   -0.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7384   -4.4621   -1.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8019   -3.3076   -1.6427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5644   -2.0246   -1.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417   -0.7857   -1.6795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2825    0.2166   -1.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9486    1.1386   -1.7865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5802    2.4399   -1.7531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0144    3.0634   -0.6033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3353    2.6305    0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7737    3.2777    1.8177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7064    4.6261    2.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2133    5.1957    3.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030    5.3793    1.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5210    3.1293   -0.4866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8765    3.6370    0.7712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0550    1.7176   -0.5308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7574    1.1245    0.6847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4526    1.0283   -1.7277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0521    1.6141   -2.8516 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0943   -0.4090    0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1069    1.2340    1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7873    1.0652   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753    0.8278    3.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9648   -0.4979    2.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    1.1700    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9146    2.9115    1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3757    3.1694    2.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4649    3.5926    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8135    0.1761    2.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0698    1.6350    3.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9970    1.8327    2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974    3.1411    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0685    3.0004   -0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6688    2.3377   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2182    1.2113   -1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    0.0999   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4299   -0.6807    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.0397   -1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397    0.3402    0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583    2.2462    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    2.3676   -1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    0.9900   -2.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0371    1.8489   -1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585    0.0728    0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7562   -1.8093   -2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1066   -1.7873    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092   -1.4906    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1523   -3.2109    1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294   -2.7231   -1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -3.1605    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176   -0.8431   -3.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9751   -1.7987   -2.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277    0.0039   -2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606   -5.4809   -1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171   -4.6678   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -4.2278   -2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789   -4.5629    1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329   -3.4100    1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8467   -5.6597    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7746   -6.1735   -0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0318   -5.7896   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4025   -4.1899    0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121   -4.1597   -2.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2302   -5.3569   -2.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013   -3.1967   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3676   -1.9848   -2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0406   -1.9420   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328   -0.7342   -2.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7185    0.8033   -2.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7253    4.1794   -0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5038    1.5501    0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101    2.7135    0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047    4.9522    4.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2478    4.8510    3.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2027    6.3111    3.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9666    3.7432   -1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8480    3.8309    0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1675    1.7097   -0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5972    0.8642    1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7834   -0.0502   -1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5101    2.3023   -3.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 33  1  0
 33 32  1  0
 32 31  1  0
 31 30  1  0
 30 28  1  0
 28 29  1  0
 28 27  1  0
 27 26  1  0
 26 24  1  0
 24 25  1  6
 24 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  6
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 37 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
 22 13  1  0
 47 35  1  0
 22 16  1  0
 18 17  1  0
 24 31  1  0
  7 55  1  0
  7 56  1  0
  7 57  1  0
  6 54  1  6
  8 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  6
 12 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  1
 14 69  1  0
 14 70  1  0
 15 71  1  0
 15 72  1  0
 16 73  1  1
 17 74  1  6
 33 97  1  6
 32 95  1  0
 32 96  1  0
 31 94  1  6
 30 92  1  0
 30 93  1  0
 28 90  1  6
 29 91  1  0
 27 88  1  0
 27 89  1  0
 26 86  1  0
 26 87  1  0
 25 83  1  0
 25 84  1  0
 25 85  1  0
 18 75  1  1
 19 76  1  0
 19 77  1  0
 20 78  1  6
 21 79  1  0
 23 80  1  0
 23 81  1  0
 23 82  1  0
 35 98  1  6
 37 99  1  6
 38100  1  0
 38101  1  0
 41102  1  0
 41103  1  0
 41104  1  0
 43105  1  6
 44106  1  0
 45107  1  6
 46108  1  0
 47109  1  1
 48110  1  0
  5 52  1  0
  5 53  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
M  END


  Mrv1652309072201252D          

 48 52  0  0  1  0            999 V2000
   -1.9863   -8.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718   -9.7382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573   -8.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716   -8.5007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8716   -7.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -8.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295   -8.5007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7295   -7.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440   -8.9132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5302   -9.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372   -9.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -9.1908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5567   -9.0192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8116   -8.2346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2596   -7.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4526   -7.7930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9006   -7.1799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977   -8.5777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5846   -8.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6186   -8.0631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0665   -7.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8735   -7.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6805   -7.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2325   -7.7200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0395   -7.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9776   -8.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1706   -8.6762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9157   -9.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1087   -9.6323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8538  -10.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4058  -11.0300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2128  -10.8585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7648  -11.4716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5718  -11.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8267  -10.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6337  -10.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8886   -9.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1857  -10.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099  -12.2562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0619  -12.8693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7029  -12.4278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4479  -13.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1508  -11.8147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3439  -11.9862    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  6  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
 11 12  1  1  0  0  0
 13 11  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 16 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  6  0  0  0
 18 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 31 30  1  1  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 17 33  1  0  0  0  0
 33 34  1  1  0  0  0
 35 34  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 35 47  1  0  0  0  0
 47 48  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0239774

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)O[C@@H]1O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]1O)COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H62O11/c1-19(17-45-21(3)38)8-7-9-20(2)25-10-11-26-31-27(16-30(41)37(25,26)6)36(5)13-12-24(40)14-23(36)15-28(31)47-35-34(44)33(43)32(42)29(48-35)18-46-22(4)39/h19-20,23-35,40-44H,7-18H2,1-6H3/t19-,20-,23+,24-,25-,26+,27+,28-,29-,30+,31+,32+,33+,34-,35-,36+,37-/m1/s1

> <INCHI_KEY>
FBMPBCOCKACYIL-UNYLYERXSA-N

> <FORMULA>
C37H62O11

> <MOLECULAR_WEIGHT>
682.892

> <EXACT_MASS>
682.429212816

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
76.10689185663003

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,6R)-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-9-{[(2R,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methylheptyl acetate

> <JCHEM_LOGP>
2.7315829363333344

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.214808576915889

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.212167348157118

> <JCHEM_PKA_STRONGEST_BASIC>
-0.351151052112482

> <JCHEM_POLAR_SURFACE_AREA>
172.20999999999998

> <JCHEM_REFRACTIVITY>
175.4425

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,6R)-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-9-{[(2R,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methylheptyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.708 -15.868   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.374 -16.638   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.374 -18.178   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.040 -15.868   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.293 -16.638   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.627 -15.868   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.627 -14.328   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.961 -16.638   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.294 -15.868   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.628 -16.638   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.962 -15.868   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.962 -14.328   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.295 -16.638   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.456 -18.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.963 -18.490   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.733 -17.156   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.239 -16.836   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.715 -15.371   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.685 -14.227   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.178 -14.547   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.148 -13.403   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.702 -16.012   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.558 -14.981   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.221 -15.051   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.191 -13.907   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.697 -13.586   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.204 -13.266   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.234 -14.411   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      18.740 -14.091   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      16.758 -15.875   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.252 -16.196   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.776 -17.660   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.270 -17.980   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.794 -19.445   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.824 -20.589   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      15.330 -20.269   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      16.361 -21.414   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.867 -21.093   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      18.343 -19.629   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      19.850 -19.309   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.325 -17.844   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      20.880 -20.453   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      15.885 -22.878   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      16.916 -24.023   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      14.379 -23.198   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      13.903 -24.663   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      13.348 -22.054   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      11.842 -22.374   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                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18   33                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   16   13   23                                             
CONECT   23   22                                                            
CONECT   24   18   25   26   31                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   24   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   17   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   47                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   37   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   35   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₆₂O₁₁

Average Mass

682.8920 Da

Monoisotopic Mass

682.42921 Da

IUPAC Name

(2R,6R)-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-9-{[(2R,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methylheptyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)O[C@@H]1O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]1O)COC(C)=O

InChI Identifier

InChI=1S/C37H62O11/c1-19(17-45-21(3)38)8-7-9-20(2)25-10-11-26-31-27(16-30(41)37(25,26)6)36(5)13-12-24(40)14-23(36)15-28(31)47-35-34(44)33(43)32(42)29(48-35)18-46-22(4)39/h19-20,23-35,40-44H,7-18H2,1-6H3/t19-,20-,23+,24-,25-,26+,27+,28-,29-,30+,31+,32+,33+,34-,35-,36+,37-/m1/s1

InChI Key

FBMPBCOCKACYIL-UNYLYERXSA-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
Pardachirus marmoratus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Diterpene glycoside
Steroidal glycoside
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid ester
Diterpenoid
3-alpha-hydroxysteroid
Hydroxysteroid
12-hydroxysteroid
3-hydroxysteroid
Terpene glycoside
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.73	ChemAxon
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-0.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.21 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	175.44 m³·mol⁻¹	ChemAxon
Polarizability	76.11 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

68026910

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101813581

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,6r)-6-[(1r,3as,3br,4r,5as,7r,9as,9bs,11s,11ar)-4-{[(2r,3r,4s,5r,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-7,11-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptyl acetate (NP0239774)

MOL for NP0239774 ((2r,6r)-6-[(1r,3as,3br,4r,5as,7r,9as,9bs,11s,11ar)-4-{[(2r,3r,4s,5r,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-7,11-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptyl acetate)

3D MOL for NP0239774 ((2r,6r)-6-[(1r,3as,3br,4r,5as,7r,9as,9bs,11s,11ar)-4-{[(2r,3r,4s,5r,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-7,11-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptyl acetate)

3D SDF for NP0239774 ((2r,6r)-6-[(1r,3as,3br,4r,5as,7r,9as,9bs,11s,11ar)-4-{[(2r,3r,4s,5r,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-7,11-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptyl acetate)

3D-SDF for NP0239774 ((2r,6r)-6-[(1r,3as,3br,4r,5as,7r,9as,9bs,11s,11ar)-4-{[(2r,3r,4s,5r,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-7,11-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptyl acetate)

PDB for NP0239774 ((2r,6r)-6-[(1r,3as,3br,4r,5as,7r,9as,9bs,11s,11ar)-4-{[(2r,3r,4s,5r,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-7,11-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptyl acetate)

3D PDB for NP0239774 ((2r,6r)-6-[(1r,3as,3br,4r,5as,7r,9as,9bs,11s,11ar)-4-{[(2r,3r,4s,5r,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-7,11-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptyl acetate)

SMILES for NP0239774 ((2r,6r)-6-[(1r,3as,3br,4r,5as,7r,9as,9bs,11s,11ar)-4-{[(2r,3r,4s,5r,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-7,11-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptyl acetate)

INCHI for NP0239774 ((2r,6r)-6-[(1r,3as,3br,4r,5as,7r,9as,9bs,11s,11ar)-4-{[(2r,3r,4s,5r,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-7,11-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptyl acetate)

Structure for NP0239774 ((2r,6r)-6-[(1r,3as,3br,4r,5as,7r,9as,9bs,11s,11ar)-4-{[(2r,3r,4s,5r,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-7,11-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptyl acetate)

3D Structure for NP0239774 ((2r,6r)-6-[(1r,3as,3br,4r,5as,7r,9as,9bs,11s,11ar)-4-{[(2r,3r,4s,5r,6r)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-7,11-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptyl acetate)