NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2r)-2-[(1r,2r,3ar,5ar,9as,11ar)-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate (NP0163707)

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Record Information

Version

2.0

Created at

2022-09-02 22:25:31 UTC

Updated at

2022-09-02 22:25:31 UTC

NP-MRD ID

NP0163707

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2r)-2-[(1r,2r,3ar,5ar,9as,11ar)-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate

Description

DAEDALEASIDE B belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. (2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2r)-2-[(1r,2r,3ar,5ar,9as,11ar)-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate is found in Daedalea dickinsii. Based on a literature review very few articles have been published on DAEDALEASIDE B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032200252D          

 49 53  0  0  1  0            999 V2000
    8.2059   -1.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9359   -0.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1257   -0.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -1.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7755   -1.1558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5055   -0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456    0.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6953   -0.2203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4253    0.5593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6151    0.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3451    1.4947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5350    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649    2.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852    2.1184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6151    2.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6953    1.9625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2354    2.5861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654    1.1829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7755    1.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2354   -1.7794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4225   -2.5829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1825   -2.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2846   -3.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0446   -4.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6266   -4.2202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7161   -3.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0925   -2.4690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8527   -3.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2738   -2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9529   -3.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342   -3.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365   -2.7752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8178   -2.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -3.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0835   -3.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3201   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -2.3214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -1.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9574   -2.0152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2784   -1.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761   -1.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0970   -1.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157   -1.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4134   -1.7090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8120   -0.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4760   -0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2059    0.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2861   -0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  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  6  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  1  0  0  0
 20  5  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 32 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 29 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 20 45  1  0  0  0  0
 27 45  1  0  0  0  0
 45 46  1  1  0  0  0
  2 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END

     RDKit          3D

107111  0  0  0  0  0  0  0  0999 V2000
   -2.5296   -2.7570   -3.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042   -3.1011   -2.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -2.1395   -1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123   -0.8718   -1.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331    0.2213   -1.0932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6278    1.0028   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825    2.2321   -0.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6421    0.3780    0.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7874    1.0674    0.5535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9508    1.1105    1.9112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6544    2.2934    2.1960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0762    2.3777    3.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9414    2.3542    4.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7492    2.5730    1.2216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4374    3.6246    0.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2074    1.3583    0.4470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9233    0.5503    1.3435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0442    0.5954   -0.1486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9684    0.9380   -1.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215    0.1724   -0.0743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3853   -0.7279    1.0677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1634   -0.2249    2.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408   -1.1178    2.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349   -0.6231    4.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9292   -2.3158    2.5849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733   -0.6319    1.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6860    0.4506    0.7807 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2378    1.7675    1.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419    0.4034    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9975    0.1924    1.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4677    0.1471    1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8082    1.0426    0.1777 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2530    1.2868    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4748    2.8019   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0896    0.8446    1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7495    0.6879   -1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334   -0.0425   -1.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0040    1.0144   -2.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5229    1.0041   -2.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223    0.4306   -1.0137 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3233   -1.0749   -1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459    0.6122   -0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810    0.9300   -1.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860    1.1018   -1.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0185    0.1260   -0.5531 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4781   -1.2720   -0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486   -4.4429   -2.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5408   -4.2681   -1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2689   -5.2302   -1.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1390   -1.8003   -4.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7888   -3.4684   -4.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001   -2.6836   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294   -2.0582   -0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139   -0.4553   -2.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9536   -1.0444   -2.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963    0.9951   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6462    2.1364    0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8799    3.1039    2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7366    1.5215    3.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5809    3.3528    3.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6440    2.9412    1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7353    4.2103    0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8778    1.7196   -0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3815   -0.2427    1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219   -0.4763   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5340   -1.3644    4.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2073    0.3414    3.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0897   -0.5331    4.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018   -0.4584    2.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -1.5937    1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    2.5566    0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533    1.6633    2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1375    2.1346    1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179    0.0435    2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8795   -0.8701    1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    2.0046    0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5381    3.1069   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4357    3.0934    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6141    3.3534    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8983    1.4521    2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1620    0.9996    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0043   -0.2565    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2895    0.1971   -3.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3899    1.9562   -2.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867    0.3397   -3.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8012   -1.6127   -0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8266   -1.4276   -2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.0809   -2.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1739    2.1282   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665    0.8272   -2.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972   -1.3562   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402   -1.5355   -0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638   -2.0469   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4542   -4.9943   -3.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0409   -3.3260   -1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2152   -5.1235   -1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3617   -4.3023   -0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3193   -6.3218   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4285   -4.9471   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2117   -4.9289   -1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
 48 47  1  0
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 19 67  1  0
M  END


  Mrv1652309032200252D          

 49 53  0  0  1  0            999 V2000
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    7.9359   -0.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5856   -1.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7755   -1.1558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5055   -0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456    0.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6953   -0.2203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4253    0.5593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6151    0.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3451    1.4947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5350    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649    2.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852    2.1184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6151    2.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6953    1.9625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2354    2.5861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654    1.1829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7755    1.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2354   -1.7794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4225   -2.5829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1825   -2.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2846   -3.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0446   -4.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6266   -4.2202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7161   -3.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0925   -2.4690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8527   -3.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2738   -2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9529   -3.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342   -3.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365   -2.7752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8178   -2.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -3.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0835   -3.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3201   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -2.3214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -1.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9574   -2.0152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2784   -1.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761   -1.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0970   -1.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157   -1.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4134   -1.7090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8120   -0.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4760   -0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2059    0.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2861   -0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  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  6  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  1  0  0  0
 20  5  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 32 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 29 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 20 45  1  0  0  0  0
 27 45  1  0  0  0  0
 45 46  1  1  0  0  0
  2 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0163707

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)OC(C)=O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H58O10/c1-20(2)21(3)10-11-23(34(46)49-35-33(45)32(44)31(43)27(19-40)48-35)30-26(47-22(4)41)18-39(9)25-12-13-28-36(5,6)29(42)15-16-37(28,7)24(25)14-17-38(30,39)8/h12,14,20,23,26-28,30-33,35,40,43-45H,3,10-11,13,15-19H2,1-2,4-9H3/t23-,26-,27-,28+,30+,31-,32+,33-,35+,37-,38-,39+/m1/s1

> <INCHI_KEY>
IKPJJKUNGRXSOG-BBOOSNPVSA-N

> <FORMULA>
C39H58O10

> <MOLECULAR_WEIGHT>
686.883

> <EXACT_MASS>
686.402998068

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
76.414503381118

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2R)-2-[(2S,7R,11R,13R,14R,15R)-13-(acetyloxy)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-6-methyl-5-methylideneheptanoate

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
4.053249273666665

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.194598634689246

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.196153072540207

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810936792361744

> <JCHEM_POLAR_SURFACE_AREA>
159.82000000000002

> <JCHEM_REFRACTIVITY>
183.18160000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2R)-2-[(2S,7R,11R,13R,14R,15R)-13-(acetyloxy)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-6-methyl-5-methylideneheptanoate

> <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      15.318  -3.031   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.814  -1.575   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.301  -1.284   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.293  -2.448   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.781  -2.157   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.277  -0.702   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.285   0.462   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       8.765  -0.411   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.261   1.044   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.748   1.335   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.244   2.790   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.732   3.081   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.228   4.536   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.252   3.954   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.748   5.409   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.765   3.663   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.773   4.827   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.269   2.208   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.781   1.917   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.773  -3.322   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.122  -4.821   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.541  -5.421   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.731  -6.949   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.150  -7.548   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.503  -7.878   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.803  -5.617   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.639  -4.609   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.192  -6.082   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.111  -4.799   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.512  -6.218   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.984  -6.409   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.055  -5.180   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.527  -5.371   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.980  -6.843   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.156  -6.073   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.598  -4.143   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.931  -4.333   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.197  -2.724   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.725  -2.534   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.654  -3.762   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.253  -2.343   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.182  -3.571   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.781  -2.153   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.309  -1.962   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.238  -3.190   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.982  -1.842   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.822  -0.411   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.318   1.044   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.334  -0.702   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   47                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    9   19                                                  
CONECT   19   18                                                            
CONECT   20    5   21   45                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27                                                       
CONECT   27   26   28   29   45                                             
CONECT   28   27                                                            
CONECT   29   27   30   42                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   40                                                  
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   32   41   42                                             
CONECT   41   40                                                            
CONECT   42   40   29   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   20   27   46                                             
CONECT   46   45                                                            
CONECT   47    2   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₅₈O₁₀

Average Mass

686.8830 Da

Monoisotopic Mass

686.40300 Da

IUPAC Name

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2R)-2-[(2S,7R,11R,13R,14R,15R)-13-(acetyloxy)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-6-methyl-5-methylideneheptanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)OC(C)=O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C39H58O10/c1-20(2)21(3)10-11-23(34(46)49-35-33(45)32(44)31(43)27(19-40)48-35)30-26(47-22(4)41)18-39(9)25-12-13-28-36(5,6)29(42)15-16-37(28,7)24(25)14-17-38(30,39)8/h12,14,20,23,26-28,30-33,35,40,43-45H,3,10-11,13,15-19H2,1-2,4-9H3/t23-,26-,27-,28+,30+,31-,32+,33-,35+,37-,38-,39+/m1/s1

InChI Key

IKPJJKUNGRXSOG-BBOOSNPVSA-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
Daedalea dickinsii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Triterpenoid
Ergosterol-skeleton
Bile acid, alcohol, or derivatives
Steroid ester
3-oxo-delta-7-steroid
3-oxosteroid
14-alpha-methylsteroid
Oxosteroid
3-oxo-5-alpha-steroid
Delta-7-steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Hexose monosaccharide
Fatty acyl
Monosaccharide
Oxane
Dicarboxylic acid or derivatives
Carboxylic acid ester
Cyclic ketone
Secondary alcohol
Ketone
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Primary alcohol
Alcohol
Organooxygen 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
logP	4.78	ALOGPS
logP	4.05	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.82 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	183.18 m³·mol⁻¹	ChemAxon
Polarizability	76.41 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

C00042444

Chemspider ID

9471910

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11296926

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2r)-2-[(1r,2r,3ar,5ar,9as,11ar)-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate (NP0163707)

MOL for NP0163707 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2r)-2-[(1r,2r,3ar,5ar,9as,11ar)-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate)

3D MOL for NP0163707 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2r)-2-[(1r,2r,3ar,5ar,9as,11ar)-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate)

3D SDF for NP0163707 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2r)-2-[(1r,2r,3ar,5ar,9as,11ar)-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate)

3D-SDF for NP0163707 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2r)-2-[(1r,2r,3ar,5ar,9as,11ar)-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate)

PDB for NP0163707 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2r)-2-[(1r,2r,3ar,5ar,9as,11ar)-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate)

3D PDB for NP0163707 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2r)-2-[(1r,2r,3ar,5ar,9as,11ar)-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate)

SMILES for NP0163707 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2r)-2-[(1r,2r,3ar,5ar,9as,11ar)-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate)

INCHI for NP0163707 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2r)-2-[(1r,2r,3ar,5ar,9as,11ar)-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate)

Structure for NP0163707 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2r)-2-[(1r,2r,3ar,5ar,9as,11ar)-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate)

3D Structure for NP0163707 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2r)-2-[(1r,2r,3ar,5ar,9as,11ar)-2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate)