NP-MRD: Showing NP-Card for (1s,4r,5r,6r,8r,10s,11r,12s,13r,16r,18s,21r)-8-[(2s)-3,3-dimethyloxiran-2-yl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl acetate (NP0217010)

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Record Information

Version

2.0

Created at

2022-09-05 17:12:01 UTC

Updated at

2022-09-05 17:12:01 UTC

NP-MRD ID

NP0217010

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4r,5r,6r,8r,10s,11r,12s,13r,16r,18s,21r)-8-[(2s)-3,3-dimethyloxiran-2-yl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl acetate

Description

(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(2S)-3,3-dimethyloxiran-2-yl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]Docosan-8-yl acetate belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. (1s,4r,5r,6r,8r,10s,11r,12s,13r,16r,18s,21r)-8-[(2s)-3,3-dimethyloxiran-2-yl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl acetate is found in Actaea racemosa. Based on a literature review very few articles have been published on (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(2S)-3,3-dimethyloxiran-2-yl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]Docosan-8-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052219122D          

 48 55  0  0  1  0            999 V2000
    7.3313    3.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9810    2.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7462    2.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8656    1.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1004    1.3945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5370    0.6945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2652    0.3066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5652   -0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651   -0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298   -0.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9295    2.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1451    2.4571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9742    3.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5315    1.9055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7024    1.0984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7881    0.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869    0.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    0.6865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9008   -0.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750    1.2390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1194    0.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.1534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2183    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978    0.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133    0.9822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0928    0.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510    0.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084    1.5644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2122    1.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966    2.1466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3604    2.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448    3.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654    3.4822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1498    4.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015    2.7288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8221    2.6432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171    2.0610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8532    1.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445    2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    2.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495    1.7356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5856    2.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    1.8212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4062    2.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267    2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111    1.9924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1242    2.7066    0.0000 C   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
  5  4  1  6  0  0  0
  5  6  1  1  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
  5 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  1  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  6  0  0  0
 29 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 25 42  1  0  0  0  0
 42 43  1  1  0  0  0
 44 43  1  1  0  0  0
 22 44  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 14 47  1  0  0  0  0
 20 47  1  0  0  0  0
 47 48  1  1  0  0  0
M  END

     RDKit          3D

106113  0  0  0  0  0  0  0  0999 V2000
   -7.9160    3.5221   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0424    2.6393   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5986    3.1245    0.6288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7300    1.3427   -0.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9045    0.5261   -0.0262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6950    0.0980    1.1859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2707    1.0512    1.9984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1354    0.0896    1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7200   -0.8702    2.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1461    0.6309    0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7332   -0.7525   -0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4592   -1.5087   -0.4272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3056   -2.6409   -1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822   -0.4941   -0.5254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6678    0.5096    0.6100 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9167   -0.1623    1.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7700    1.2115    0.2378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934    1.2778    0.6339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6166    2.5152    0.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679    0.5421   -0.1625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1586    1.1319   -1.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265    0.3959    0.4802 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6212    1.7833    0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    1.6230    1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8085    0.8209    0.1812 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2457    0.8522    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4876    0.0671    1.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6206    2.3029    0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0480    0.3460   -0.6234 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1587   -0.3527   -0.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3588    0.2568   -0.5454 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0890    0.6538    0.5741 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2410   -0.3884    1.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1515   -1.4181    0.8195 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4509   -0.8856    0.7032 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360   -1.8335   -0.5275 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6756   -2.4746   -1.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6018   -1.0933   -2.5240 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2035   -0.3978   -1.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1570   -1.2744   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525   -0.5399   -0.0324 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7018   -1.3662    1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019   -0.6920   -0.0361 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2272   -1.5598   -1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296   -1.5805   -1.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9978   -0.8600   -0.2379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8830   -1.6091    1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6164    4.0129   -0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3110    4.3519   -1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1750   -0.7252    1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6439   -1.3110    2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0002   -1.7079    2.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9499   -0.3358    3.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9127    0.5259   -0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4891    1.6558    0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1056    0.0171    0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5709   -1.4435   -0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6546   -0.5055   -1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6721   -1.8818    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7886   -2.2843   -2.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8368   -3.5379   -0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3321   -2.9640   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5474    0.0854   -1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8602    0.8405   -2.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342    0.9396   -1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957    2.2530   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2162    0.2453    1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657    2.1031   -0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    2.4853    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7754    1.0516    2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6800    2.5086    0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0261    2.9531    0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2105   -2.2945    1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4693    0.0673    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7230    0.2796   -2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6471   -1.8294   -1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7181   -2.4664    0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068   -1.2980   -2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982   -2.6103   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353   -1.1706   -2.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174   -2.6422   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782   -2.2722    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7557   -1.0250    1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277   -2.3320    0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 11  1  0
 11  5  1  0
  5  4  1  6
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5 17  1  0
 17 15  1  0
 15 16  1  1
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 42  1  0
 42 43  1  1
 44 43  1  1
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  1
 47 14  1  0
 42 41  1  0
 41 40  1  0
 40 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
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 36 37  1  0
 36 38  1  0
 38 39  1  0
 29 26  1  0
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  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 14 12  1  0
 38 31  1  0
  8  6  1  0
 14 15  1  0
 47 20  1  0
 44 22  1  0
 26 25  1  0
 44 42  1  0
 13 62  1  0
 13 63  1  0
 13 64  1  0
 12 61  1  1
 11 59  1  0
 11 60  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
 16 66  1  0
 18 67  1  1
 19 68  1  0
 21 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  1
 23 73  1  0
 23 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  6
 43 98  1  0
 43 99  1  0
 45100  1  0
 45101  1  0
 46102  1  0
 46103  1  0
 48104  1  0
 48105  1  0
 48106  1  0
 14 65  1  6
 41 96  1  0
 41 97  1  0
 40 94  1  0
 40 95  1  0
 29 84  1  6
 31 85  1  6
 33 86  1  0
 33 87  1  0
 34 88  1  1
 35 89  1  0
 36 90  1  1
 37 91  1  0
 38 92  1  6
 39 93  1  0
 27 78  1  0
 27 79  1  0
 27 80  1  0
 28 81  1  0
 28 82  1  0
 28 83  1  0
  6 52  1  1
  9 53  1  0
  9 54  1  0
  9 55  1  0
 10 56  1  0
 10 57  1  0
 10 58  1  0
M  END


  Mrv1652309052219122D          

 48 55  0  0  1  0            999 V2000
    7.3313    3.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9810    2.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7462    2.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8656    1.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1004    1.3945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5370    0.6945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2652    0.3066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5652   -0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651   -0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298   -0.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9295    2.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1451    2.4571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9742    3.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5315    1.9055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7024    1.0984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7881    0.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869    0.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    0.6865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9008   -0.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750    1.2390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1194    0.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.1534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2183    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978    0.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133    0.9822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0928    0.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510    0.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084    1.5644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2122    1.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966    2.1466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3604    2.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448    3.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654    3.4822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1498    4.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015    2.7288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8221    2.6432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171    2.0610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8532    1.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445    2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    2.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495    1.7356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5856    2.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    1.8212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4062    2.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267    2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111    1.9924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1242    2.7066    0.0000 C   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
  5  4  1  6  0  0  0
  5  6  1  1  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
  5 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  1  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  6  0  0  0
 29 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 25 42  1  0  0  0  0
 42 43  1  1  0  0  0
 44 43  1  1  0  0  0
 22 44  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 14 47  1  0  0  0  0
 20 47  1  0  0  0  0
 47 48  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0217010

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@](OC(C)=O)(O[C@]2(O)[C@H](O)[C@@]3(C)[C@@H]4CC[C@@H]5[C@]6(C[C@@]46CC[C@]3(C)[C@@H]12)CC[C@H](O[C@H]1OC[C@H](O)[C@H](O)[C@H]1O)C5(C)C)[C@H]1OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C37H58O11/c1-18-15-36(46-19(2)38,29-31(5,6)47-29)48-37(43)26(18)32(7)13-14-35-17-34(35)12-11-23(45-27-25(41)24(40)20(39)16-44-27)30(3,4)21(34)9-10-22(35)33(32,8)28(37)42/h18,20-29,39-43H,9-17H2,1-8H3/t18-,20+,21+,22+,23+,24+,25-,26-,27-,28-,29+,32-,33-,34-,35+,36+,37+/m1/s1

> <INCHI_KEY>
LIXAOMATUQKTFC-PJCFFTLWSA-N

> <FORMULA>
C37H58O11

> <MOLECULAR_WEIGHT>
678.86

> <EXACT_MASS>
678.397912688

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
75.5989202225028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(2S)-3,3-dimethyloxiran-2-yl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosan-8-yl acetate

> <JCHEM_LOGP>
3.0061705866666655

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.245719589178675

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.825409776239088

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806236668267

> <JCHEM_POLAR_SURFACE_AREA>
167.67000000000002

> <JCHEM_REFRACTIVITY>
170.22459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(2S)-3,3-dimethyloxiran-2-yl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosan-8-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      13.685   5.653   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.898   4.704   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      16.326   5.279   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      14.682   3.179   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      13.254   2.603   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.069   1.296   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      15.428   0.572   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.122  -0.243   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.308  -1.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.749  -0.941   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.935   4.110   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.471   4.587   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.152   6.093   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.326   3.557   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.645   2.050   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.804   0.519   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      12.109   1.573   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.310   1.281   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.148  -0.250   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.167   2.313   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.690   0.849   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.635   2.153   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.008   0.747   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.476   0.587   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.572   1.833   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.040   1.674   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.463   0.193   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.655   1.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.136   2.920   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.396   2.760   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.300   4.007   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.673   5.413   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.577   6.660   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.109   6.500   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.013   7.747   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.736   5.094   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.268   4.934   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.832   3.847   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.459   2.441   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.763   4.327   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.295   4.486   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.199   3.240   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.827   4.646   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.731   3.400   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.358   4.806   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.890   4.966   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.794   3.719   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.565   5.052   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   11   17                                             
CONECT    6    5    7    8                                                  
CONECT    7    6    8                                                       
CONECT    8    7    6    9   10                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    5   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   47                                                  
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15    5                                                       
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   47                                             
CONECT   21   20                                                            
CONECT   22   20   23   44                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   42                                                  
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30   40                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   31   39                                                  
CONECT   39   38                                                            
CONECT   40   29   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   25   43   44                                             
CONECT   43   42   44                                                       
CONECT   44   43   22   42   45                                             
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   14   20   48                                             
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  110    0
END

View in JSmol

Synonyms

Value	Source
(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(2S)-3,3-Dimethyloxiran-2-yl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0,.0,.0,.0,]docosan-8-yl acetic acid	Generator

Chemical Formula

C₃₇H₅₈O₁₁

Average Mass

678.8600 Da

Monoisotopic Mass

678.39791 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@](OC(C)=O)(O[C@]2(O)[C@H](O)[C@@]3(C)[C@@H]4CC[C@@H]5[C@]6(C[C@@]46CC[C@]3(C)[C@@H]12)CC[C@H](O[C@H]1OC[C@H](O)[C@H](O)[C@H]1O)C5(C)C)[C@H]1OC1(C)C

InChI Identifier

InChI=1S/C37H58O11/c1-18-15-36(46-19(2)38,29-31(5,6)47-29)48-37(43)26(18)32(7)13-14-35-17-34(35)12-11-23(45-27-25(41)24(40)20(39)16-44-27)30(3,4)21(34)9-10-22(35)33(32,8)28(37)42/h18,20-29,39-43H,9-17H2,1-8H3/t18-,20+,21+,22+,23+,24+,25-,26-,27-,28-,29+,32-,33-,34-,35+,36+,37+/m1/s1

InChI Key

LIXAOMATUQKTFC-PJCFFTLWSA-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
Actaea racemosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
16-hydroxysteroid
16-beta-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Monosaccharide
Cyclic alcohol
Carboxylic acid ester
Hemiacetal
Secondary alcohol
Ether
Oxirane
Dialkyl ether
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Carbonyl group
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162879785

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,4r,5r,6r,8r,10s,11r,12s,13r,16r,18s,21r)-8-[(2s)-3,3-dimethyloxiran-2-yl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl acetate (NP0217010)

MOL for NP0217010 ((1s,4r,5r,6r,8r,10s,11r,12s,13r,16r,18s,21r)-8-[(2s)-3,3-dimethyloxiran-2-yl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl acetate)

3D MOL for NP0217010 ((1s,4r,5r,6r,8r,10s,11r,12s,13r,16r,18s,21r)-8-[(2s)-3,3-dimethyloxiran-2-yl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl acetate)

3D SDF for NP0217010 ((1s,4r,5r,6r,8r,10s,11r,12s,13r,16r,18s,21r)-8-[(2s)-3,3-dimethyloxiran-2-yl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl acetate)

3D-SDF for NP0217010 ((1s,4r,5r,6r,8r,10s,11r,12s,13r,16r,18s,21r)-8-[(2s)-3,3-dimethyloxiran-2-yl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl acetate)

PDB for NP0217010 ((1s,4r,5r,6r,8r,10s,11r,12s,13r,16r,18s,21r)-8-[(2s)-3,3-dimethyloxiran-2-yl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl acetate)

3D PDB for NP0217010 ((1s,4r,5r,6r,8r,10s,11r,12s,13r,16r,18s,21r)-8-[(2s)-3,3-dimethyloxiran-2-yl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl acetate)

SMILES for NP0217010 ((1s,4r,5r,6r,8r,10s,11r,12s,13r,16r,18s,21r)-8-[(2s)-3,3-dimethyloxiran-2-yl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl acetate)

INCHI for NP0217010 ((1s,4r,5r,6r,8r,10s,11r,12s,13r,16r,18s,21r)-8-[(2s)-3,3-dimethyloxiran-2-yl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl acetate)

Structure for NP0217010 ((1s,4r,5r,6r,8r,10s,11r,12s,13r,16r,18s,21r)-8-[(2s)-3,3-dimethyloxiran-2-yl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl acetate)

3D Structure for NP0217010 ((1s,4r,5r,6r,8r,10s,11r,12s,13r,16r,18s,21r)-8-[(2s)-3,3-dimethyloxiran-2-yl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl acetate)