NP-MRD: Showing NP-Card for (22S)-2alpha-hydroxy-3alpha-acetoxy-24-methyl-11beta,18;18,20beta;22,25-t+ (NP0028205)

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Record Information

Version

2.0

Created at

2021-06-19 20:09:46 UTC

Updated at

2021-06-29 23:54:50 UTC

NP-MRD ID

NP0028205

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(22S)-2alpha-hydroxy-3alpha-acetoxy-24-methyl-11beta,18;18,20beta;22,25-t+

Provided By

JEOL Database JEOL Logo

Description

(22S)-2alpha-hydroxy-3alpha-acetoxy-24-methyl-11beta,18;18,20beta;22,25-t+ is found in Gorgonian Isis hippuris and Isis hippuris. (22S)-2alpha-hydroxy-3alpha-acetoxy-24-methyl-11beta,18;18,20beta;22,25-t+ was first documented in 2005 (Chao, C.-H., et al.). Based on a literature review very few articles have been published on (1R,2S,3S,4'S,6S,8S,9R,11S,12S,13S,15R,17R,18S,20S,21R)-9-hydroxy-4',5',5',11,17-pentamethyl-14,16,19-trioxaspiro[heptacyclo[11.8.1.1²,²⁰.0¹,¹⁵.0³,¹².0⁶,¹¹.0¹⁷,²¹]Tricosane-18,2'-oxolane]-8-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122093D          

 81 88  0  0  0  0            999 V2000
    4.2895    7.6561    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9625    6.3239    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725    6.1427   -0.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1598    5.3473    0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871    4.0005    0.6161 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0119    3.2002    1.7371 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5105    3.0038    1.4631 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8039    2.3308    2.6489 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2903    2.2711    2.4310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0542    1.5906    1.1047 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6704    2.2848   -0.1013 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1462    1.7374   -1.4712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3440    2.0340   -1.5945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8350    1.0322   -0.5776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5712    1.5263    0.8410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3720    0.5454    1.7059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4814    0.0020    0.7867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3616   -1.4208    0.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8012   -1.7563   -0.6615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3381   -3.1626   -1.0023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4100   -3.9984   -0.3242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4387   -5.4435   -0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6772   -3.1615   -0.5770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3909   -3.4707   -1.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6674   -3.2715    0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2384   -1.7864   -0.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2460   -0.6291   -1.5580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0282   -0.4094   -2.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8570   -0.8617   -1.9280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0315   -0.1981   -0.9693 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1998    0.2964   -1.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592    0.5727   -0.6192 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2301    2.2870    0.0991 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8053    0.8499    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231    3.1188   -1.0165 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4177    3.3661   -0.7653 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9056    4.1730   -1.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9527    8.4318   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3667    7.6555   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0797    7.8772    1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7662    4.0304    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126    2.2344    1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294    3.7462    2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0763    4.0134    1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1988    1.3213    2.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028    2.8941    3.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719    1.7314    3.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1196    3.2888    2.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072    0.5594    1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674    3.3442   -0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982    2.1493   -2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035    1.7969   -2.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074    3.0720   -1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0079    2.5278    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456   -0.2647    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8021    1.0710    2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4796    0.2369    1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492   -3.3322   -2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -3.3915   -0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1943   -4.0066    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063   -5.9499   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461   -5.5195   -1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2652   -5.9889   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2010   -2.7535   -2.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8210   -4.4771   -1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7103   -3.3749   -2.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0322   -4.2961    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5281   -2.6115    0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2056   -2.9501    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0721   -0.1424   -2.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084   -1.3094   -3.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5777    0.3911   -3.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083   -0.9009   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9771    1.3641   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803    0.4022   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332    0.1824    0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767    0.8230    0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    4.0872   -1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8193    2.6250   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606    2.4170   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215    4.6233   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
 14 15  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 23 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 32 14  1  0  0  0  0
 14 30  1  0  0  0  0
 19 20  1  0  0  0  0
 15 54  1  6  0  0  0
 10 49  1  1  0  0  0
 33 35  1  0  0  0  0
 11 50  1  6  0  0  0
 33 34  1  1  0  0  0
 36 37  1  0  0  0  0
  5  4  1  0  0  0  0
  7 44  1  6  0  0  0
 32 17  1  0  0  0  0
 35 36  1  0  0  0  0
 36  5  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 27  1  0  0  0  0
 32 27  1  0  0  0  0
 10 15  1  0  0  0  0
 27 29  1  0  0  0  0
 30 29  1  0  0  0  0
 14 13  1  6  0  0  0
 23 24  1  6  0  0  0
 13 12  1  0  0  0  0
 23 25  1  0  0  0  0
 33  7  1  0  0  0  0
 27 28  1  6  0  0  0
 33 11  1  0  0  0  0
 21 22  1  0  0  0  0
  7  8  1  0  0  0  0
 12 31  1  0  0  0  0
 30 31  1  0  0  0  0
  8  9  1  0  0  0  0
  4  2  1  0  0  0  0
  9 10  1  0  0  0  0
  2  1  1  0  0  0  0
  5  6  1  0  0  0  0
  2  3  2  0  0  0  0
 19 26  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  1  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 12 51  1  6  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 36 80  1  1  0  0  0
  5 41  1  1  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 30 73  1  1  0  0  0
 37 81  1  0  0  0  0
 32 74  1  6  0  0  0
 17 57  1  1  0  0  0
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 28 70  1  0  0  0  0
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 28 72  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
M  END

     RDKit          3D

 81 88  0  0  0  0  0  0  0  0999 V2000
    4.2895    7.6561    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9625    6.3239    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725    6.1427   -0.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1598    5.3473    0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871    4.0005    0.6161 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0119    3.2002    1.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105    3.0038    1.4631 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8039    2.3308    2.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903    2.2711    2.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542    1.5906    1.1047 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6704    2.2848   -0.1013 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1462    1.7374   -1.4712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3440    2.0340   -1.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8350    1.0322   -0.5776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5712    1.5263    0.8410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3720    0.5454    1.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814    0.0020    0.7867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3616   -1.4208    0.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8012   -1.7563   -0.6615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3381   -3.1626   -1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4100   -3.9984   -0.3242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4387   -5.4435   -0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6772   -3.1615   -0.5770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3909   -3.4707   -1.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6674   -3.2715    0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2384   -1.7864   -0.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2460   -0.6291   -1.5580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0282   -0.4094   -2.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8570   -0.8617   -1.9280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0315   -0.1981   -0.9693 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1998    0.2964   -1.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592    0.5727   -0.6192 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2301    2.2870    0.0991 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8053    0.8499    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231    3.1188   -1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177    3.3661   -0.7653 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9056    4.1730   -1.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9527    8.4318   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3667    7.6555   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0797    7.8772    1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7662    4.0304    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126    2.2344    1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294    3.7462    2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0763    4.0134    1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1988    1.3213    2.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028    2.8941    3.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719    1.7314    3.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1196    3.2888    2.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072    0.5594    1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674    3.3442   -0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982    2.1493   -2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035    1.7969   -2.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074    3.0720   -1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0079    2.5278    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456   -0.2647    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8021    1.0710    2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4796    0.2369    1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492   -3.3322   -2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -3.3915   -0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1943   -4.0066    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063   -5.9499   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461   -5.5195   -1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2652   -5.9889   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2010   -2.7535   -2.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8210   -4.4771   -1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7103   -3.3749   -2.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0322   -4.2961    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5281   -2.6115    0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2056   -2.9501    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0721   -0.1424   -2.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084   -1.3094   -3.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5777    0.3911   -3.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083   -0.9009   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9771    1.3641   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803    0.4022   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332    0.1824    0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767    0.8230    0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    4.0872   -1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8193    2.6250   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606    2.4170   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215    4.6233   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
 14 15  1  0
 20 21  1  0
 21 23  1  0
 23 26  1  0
 15 16  1  0
 16 17  1  0
 32 14  1  0
 14 30  1  0
 19 20  1  0
 15 54  1  6
 10 49  1  1
 33 35  1  0
 11 50  1  6
 33 34  1  1
 36 37  1  0
  5  4  1  0
  7 44  1  6
 32 17  1  0
 35 36  1  0
 36  5  1  0
 11 10  1  0
 11 12  1  0
 17 18  1  0
 19 18  1  1
 19 27  1  0
 32 27  1  0
 10 15  1  0
 27 29  1  0
 30 29  1  0
 14 13  1  6
 23 24  1  6
 13 12  1  0
 23 25  1  0
 33  7  1  0
 27 28  1  6
 33 11  1  0
 21 22  1  0
  7  8  1  0
 12 31  1  0
 30 31  1  0
  8  9  1  0
  4  2  1  0
  9 10  1  0
  2  1  1  0
  5  6  1  0
  2  3  2  0
 19 26  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  1
 13 52  1  0
 13 53  1  0
 12 51  1  6
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
  6 42  1  0
  6 43  1  0
 35 78  1  0
 35 79  1  0
 34 75  1  0
 34 76  1  0
 34 77  1  0
 36 80  1  1
  5 41  1  1
 16 55  1  0
 16 56  1  0
 30 73  1  1
 37 81  1  0
 32 74  1  6
 17 57  1  1
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 25 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
M  END


  Mrv1652306192122093D          

 81 88  0  0  0  0            999 V2000
    4.2895    7.6561    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9625    6.3239    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725    6.1427   -0.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1598    5.3473    0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871    4.0005    0.6161 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0119    3.2002    1.7371 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5105    3.0038    1.4631 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8039    2.3308    2.6489 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2903    2.2711    2.4310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0542    1.5906    1.1047 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6704    2.2848   -0.1013 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1462    1.7374   -1.4712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3440    2.0340   -1.5945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8350    1.0322   -0.5776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5712    1.5263    0.8410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3720    0.5454    1.7059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4814    0.0020    0.7867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3616   -1.4208    0.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8012   -1.7563   -0.6615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3381   -3.1626   -1.0023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4100   -3.9984   -0.3242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4387   -5.4435   -0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6772   -3.1615   -0.5770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3909   -3.4707   -1.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6674   -3.2715    0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2384   -1.7864   -0.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2460   -0.6291   -1.5580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0282   -0.4094   -2.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8570   -0.8617   -1.9280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0315   -0.1981   -0.9693 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1998    0.2964   -1.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592    0.5727   -0.6192 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2301    2.2870    0.0991 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8053    0.8499    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231    3.1188   -1.0165 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4177    3.3661   -0.7653 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9056    4.1730   -1.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9527    8.4318   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3667    7.6555   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0797    7.8772    1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7662    4.0304    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126    2.2344    1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294    3.7462    2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0763    4.0134    1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1988    1.3213    2.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028    2.8941    3.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719    1.7314    3.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1196    3.2888    2.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072    0.5594    1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674    3.3442   -0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982    2.1493   -2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035    1.7969   -2.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074    3.0720   -1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0079    2.5278    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456   -0.2647    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8021    1.0710    2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4796    0.2369    1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492   -3.3322   -2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -3.3915   -0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1943   -4.0066    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063   -5.9499   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461   -5.5195   -1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2652   -5.9889   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2010   -2.7535   -2.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8210   -4.4771   -1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7103   -3.3749   -2.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0322   -4.2961    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5281   -2.6115    0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2056   -2.9501    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0721   -0.1424   -2.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084   -1.3094   -3.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5777    0.3911   -3.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083   -0.9009   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9771    1.3641   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803    0.4022   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332    0.1824    0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767    0.8230    0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    4.0872   -1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8193    2.6250   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606    2.4170   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215    4.6233   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
 14 15  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 23 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 32 14  1  0  0  0  0
 14 30  1  0  0  0  0
 19 20  1  0  0  0  0
 15 54  1  6  0  0  0
 10 49  1  1  0  0  0
 33 35  1  0  0  0  0
 11 50  1  6  0  0  0
 33 34  1  1  0  0  0
 36 37  1  0  0  0  0
  5  4  1  0  0  0  0
  7 44  1  6  0  0  0
 32 17  1  0  0  0  0
 35 36  1  0  0  0  0
 36  5  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 27  1  0  0  0  0
 32 27  1  0  0  0  0
 10 15  1  0  0  0  0
 27 29  1  0  0  0  0
 30 29  1  0  0  0  0
 14 13  1  6  0  0  0
 23 24  1  6  0  0  0
 13 12  1  0  0  0  0
 23 25  1  0  0  0  0
 33  7  1  0  0  0  0
 27 28  1  6  0  0  0
 33 11  1  0  0  0  0
 21 22  1  0  0  0  0
  7  8  1  0  0  0  0
 12 31  1  0  0  0  0
 30 31  1  0  0  0  0
  8  9  1  0  0  0  0
  4  2  1  0  0  0  0
  9 10  1  0  0  0  0
  2  1  1  0  0  0  0
  5  6  1  0  0  0  0
  2  3  2  0  0  0  0
 19 26  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  1  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 12 51  1  6  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 36 80  1  1  0  0  0
  5 41  1  1  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 30 73  1  1  0  0  0
 37 81  1  0  0  0  0
 32 74  1  6  0  0  0
 17 57  1  1  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028205

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])[C@]5([H])O[C@@]6(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C6([H])[H])[C@@]6(O[C@@]7([H])O[C@@]([H])(C([H])([H])[C@]47[C@]56[H])[C@]23[H])C([H])([H])[H])C([H])([H])[C@]1([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O7/c1-14-11-30(37-26(14,3)4)28(6)24-21(35-30)10-18-17-8-7-16-9-20(33-15(2)31)19(32)12-27(16,5)23(17)22-13-29(18,24)25(34-22)36-28/h14,16-25,32H,7-13H2,1-6H3/t14-,16-,17-,18-,19+,20-,21-,22-,23+,24+,25+,27-,28+,29+,30-/m0/s1

> <INCHI_KEY>
IJOFSNXNVOTGDI-ABKVQJRVSA-N

> <FORMULA>
C30H44O7

> <MOLECULAR_WEIGHT>
516.675

> <EXACT_MASS>
516.308703757

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
58.08274771727828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S,4'S,6S,8S,9R,11S,12S,13S,15R,17R,18S,20S,21R)-9-hydroxy-4',5',5',11,17-pentamethyl-14,16,19-trioxaspiro[heptacyclo[11.8.1.1^{2,20}.0^{1,15}.0^{3,12}.0^{6,11}.0^{17,21}]tricosane-18,2'-oxolane]-8-yl acetate

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
3.3179447109999995

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.157810566584775

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1671736581758196

> <JCHEM_POLAR_SURFACE_AREA>
83.45000000000002

> <JCHEM_REFRACTIVITY>
133.13590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,4'S,6S,8S,9R,11S,12S,13S,15R,17R,18S,20S,21R)-9-hydroxy-4',5',5',11,17-pentamethyl-14,16,19-trioxaspiro[heptacyclo[11.8.1.1^{2,20}.0^{1,15}.0^{3,12}.0^{6,11}.0^{17,21}]tricosane-18,2'-oxolane]-8-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 88  0  0  0  0  0  0  0  0999 V2000
    4.2895    7.6561    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9625    6.3239    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725    6.1427   -0.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1598    5.3473    0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871    4.0005    0.6161 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0119    3.2002    1.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105    3.0038    1.4631 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8039    2.3308    2.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903    2.2711    2.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542    1.5906    1.1047 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6704    2.2848   -0.1013 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1462    1.7374   -1.4712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3440    2.0340   -1.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1998    0.2964   -1.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592    0.5727   -0.6192 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2301    2.2870    0.0991 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8053    0.8499    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231    3.1188   -1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177    3.3661   -0.7653 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9056    4.1730   -1.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9527    8.4318   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3667    7.6555   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0797    7.8772    1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7662    4.0304    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126    2.2344    1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294    3.7462    2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0763    4.0134    1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1988    1.3213    2.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028    2.8941    3.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719    1.7314    3.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1196    3.2888    2.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072    0.5594    1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674    3.3442   -0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982    2.1493   -2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035    1.7969   -2.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074    3.0720   -1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0079    2.5278    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456   -0.2647    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8021    1.0710    2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4796    0.2369    1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492   -3.3322   -2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -3.3915   -0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1943   -4.0066    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063   -5.9499   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461   -5.5195   -1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2652   -5.9889   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2010   -2.7535   -2.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8210   -4.4771   -1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7103   -3.3749   -2.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0322   -4.2961    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5281   -2.6115    0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2056   -2.9501    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0721   -0.1424   -2.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084   -1.3094   -3.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5777    0.3911   -3.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083   -0.9009   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9771    1.3641   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803    0.4022   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332    0.1824    0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767    0.8230    0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    4.0872   -1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8193    2.6250   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606    2.4170   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215    4.6233   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
 14 15  1  0
 20 21  1  0
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  1 40  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       4.290   7.656   0.288  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.963   6.324   0.174  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.072   6.143  -0.310  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.160   5.347   0.677  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.687   4.000   0.616  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.012   3.200   1.737  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.510   3.004   1.463  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.804   2.331   2.649  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.290   2.271   2.431  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.054   1.591   1.105  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.670   2.285  -0.101  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.146   1.737  -1.471  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.344   2.034  -1.595  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.835   1.032  -0.578  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.571   1.526   0.841  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.372   0.545   1.706  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.481   0.002   0.787  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.362  -1.421   0.670  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.801  -1.756  -0.662  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.338  -3.163  -1.002  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.410  -3.998  -0.324  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.439  -5.444  -0.796  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.677  -3.162  -0.577  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.391  -3.471  -1.897  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.667  -3.272   0.582  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.238  -1.786  -0.660  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.246  -0.629  -1.558  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.028  -0.409  -2.845  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.857  -0.862  -1.928  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.032  -0.198  -0.969  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.200   0.296  -1.515  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.259   0.573  -0.619  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.230   2.287   0.099  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.805   0.850   0.062  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.923   3.119  -1.016  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.418   3.366  -0.765  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.906   4.173  -1.840  0.00  0.00           O+0
HETATM   38  H   UNK     0       4.953   8.432  -0.106  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.367   7.656  -0.298  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.080   7.877   1.337  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.766   4.030   0.813  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.513   2.234   1.865  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.129   3.746   2.682  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.076   4.013   1.393  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.199   1.321   2.811  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.003   2.894   3.569  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.172   1.731   3.266  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.120   3.289   2.446  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.307   0.559   1.187  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.367   3.344  -0.081  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.698   2.149  -2.319  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.704   1.797  -2.603  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.607   3.072  -1.370  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.008   2.528   0.963  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.746  -0.265   2.096  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.802   1.071   2.566  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.480   0.237   1.172  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.349  -3.332  -2.085  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.339  -3.392  -0.619  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.194  -4.007   0.754  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.506  -5.950  -0.524  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.546  -5.519  -1.883  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.265  -5.989  -0.330  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.201  -2.753  -2.075  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.821  -4.477  -1.904  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.710  -3.375  -2.750  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.032  -4.296   0.705  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.528  -2.611   0.424  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.206  -2.950   1.523  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.072  -0.142  -2.654  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.008  -1.309  -3.470  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.578   0.391  -3.442  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.808  -0.901  -0.160  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.977   1.364  -0.854  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.680   0.402  -0.930  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.333   0.182   0.786  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.877   0.823   0.278  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.417   4.087  -1.131  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.819   2.625  -1.991  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.961   2.417  -0.827  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.721   4.623  -1.540  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4   36    6   41                                             
CONECT    6    7    5   42   43                                             
CONECT    7    6   44   33    8                                             
CONECT    8    7    9   45   46                                             
CONECT    9    8   10   47   48                                             
CONECT   10   49   11   15    9                                             
CONECT   11   50   10   12   33                                             
CONECT   12   11   13   31   51                                             
CONECT   13   14   12   52   53                                             
CONECT   14   15   32   30   13                                             
CONECT   15   14   16   54   10                                             
CONECT   16   15   17   55   56                                             
CONECT   17   16   32   18   57                                             
CONECT   18   17   19                                                       
CONECT   19   20   18   27   26                                             
CONECT   20   21   19   58   59                                             
CONECT   21   20   23   22   60                                             
CONECT   22   21   61   62   63                                             
CONECT   23   21   26   24   25                                             
CONECT   24   23   64   65   66                                             
CONECT   25   23   67   68   69                                             
CONECT   26   23   19                                                       
CONECT   27   19   32   29   28                                             
CONECT   28   27   70   71   72                                             
CONECT   29   27   30                                                       
CONECT   30   14   29   31   73                                             
CONECT   31   12   30                                                       
CONECT   32   14   17   27   74                                             
CONECT   33   35   34    7   11                                             
CONECT   34   33   75   76   77                                             
CONECT   35   33   36   78   79                                             
CONECT   36   37   35    5   80                                             
CONECT   37   36   81                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   25                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   30                                                            
CONECT   74   32                                                            
CONECT   75   34                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
CONECT   79   35                                                            
CONECT   80   36                                                            
CONECT   81   37                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  176    0
END

RDKit          3D

81 88  0  0  0  0  0  0  0  0999 V2000
    4.2895    7.6561    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9625    6.3239    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725    6.1427   -0.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1598    5.3473    0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871    4.0005    0.6161 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0119    3.2002    1.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105    3.0038    1.4631 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8039    2.3308    2.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903    2.2711    2.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542    1.5906    1.1047 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6704    2.2848   -0.1013 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1462    1.7374   -1.4712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3440    2.0340   -1.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8350    1.0322   -0.5776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5712    1.5263    0.8410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3720    0.5454    1.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814    0.0020    0.7867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3616   -1.4208    0.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8012   -1.7563   -0.6615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3381   -3.1626   -1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4100   -3.9984   -0.3242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4387   -5.4435   -0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6772   -3.1615   -0.5770 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.6674   -3.2715    0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2384   -1.7864   -0.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2460   -0.6291   -1.5580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0282   -0.4094   -2.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8570   -0.8617   -1.9280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0315   -0.1981   -0.9693 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1998    0.2964   -1.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4177    3.3661   -0.7653 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.3072    0.5594    1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674    3.3442   -0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982    2.1493   -2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0079    2.5278    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456   -0.2647    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8021    1.0710    2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4796    0.2369    1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492   -3.3322   -2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -3.3915   -0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1943   -4.0066    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063   -5.9499   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461   -5.5195   -1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2652   -5.9889   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2010   -2.7535   -2.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8210   -4.4771   -1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7103   -3.3749   -2.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0322   -4.2961    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5281   -2.6115    0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2056   -2.9501    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0721   -0.1424   -2.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084   -1.3094   -3.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5777    0.3911   -3.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083   -0.9009   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9771    1.3641   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803    0.4022   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332    0.1824    0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767    0.8230    0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    4.0872   -1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8193    2.6250   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606    2.4170   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215    4.6233   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 38  1  0
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  1 40  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1R,2S,3S,4's,6S,8S,9R,11S,12S,13S,15R,17R,18S,20S,21R)-9-Hydroxy-4',5',5',11,17-pentamethyl-14,16,19-trioxaspiro[heptacyclo[11.8.1.1,.0,.0,.0,.0,]tricosane-18,2'-oxolane]-8-yl acetic acid	Generator

Chemical Formula

C₃₀H₄₄O₇

Average Mass

516.6750 Da

Monoisotopic Mass

516.30870 Da

IUPAC Name

(1R,2S,3S,4'S,6S,8S,9R,11S,12S,13S,15R,17R,18S,20S,21R)-9-hydroxy-4',5',5',11,17-pentamethyl-14,16,19-trioxaspiro[heptacyclo[11.8.1.1^{2,20}.0^{1,15}.0^{3,12}.0^{6,11}.0^{17,21}]tricosane-18,2'-oxolane]-8-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])[C@]5([H])O[C@@]6(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C6([H])[H])[C@@]6(O[C@@]7([H])O[C@@]([H])(C([H])([H])[C@]47[C@]56[H])[C@]23[H])C([H])([H])[H])C([H])([H])[C@]1([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C30H44O7/c1-14-11-30(37-26(14,3)4)28(6)24-21(35-30)10-18-17-8-7-16-9-20(33-15(2)31)19(32)12-27(16,5)23(17)22-13-29(18,24)25(34-22)36-28/h14,16-25,32H,7-13H2,1-6H3/t14-,16-,17-,18-,19+,20-,21-,22-,23+,24+,25+,27-,28+,29+,30-/m0/s1

InChI Key

IJOFSNXNVOTGDI-ABKVQJRVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
gorgonian Isis hippuris	JEOL database	Chao, C.-H., et al, J. Nat. Prod. 68, 880 (2005)
Isis hippuris	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furospirostanes and derivatives. These are heterocyclic steroids containing a furospirostane moiety, which a skeleton characterized by the presence of a 1,6-dioxaspiro[4.4]Nonane ring system and an androstane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Furospirostanes and derivatives

Direct Parent

Furospirostanes and derivatives

Alternative Parents

Substituents

Furospirostane-skeleton
Triterpenoid
Spirostane skeleton
Steroid ester
Furofuran
Ketal
Oxepane
Monosaccharide
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	2.85	ALOGPS
logP	3.32	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	14.16	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.45 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	133.14 m³·mol⁻¹	ChemAxon
Polarizability	58.08 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

9584639

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11409744

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chao, C.-H., et al. (2005). Chao, C.-H., et al, J. Nat. Prod. 68, 880 (2005). J. Nat. Prod..

Showing NP-Card for (22S)-2alpha-hydroxy-3alpha-acetoxy-24-methyl-11beta,18;18,20beta;22,25-t+ (NP0028205)

MOL for NP0028205 ((22S)-2alpha-hydroxy-3alpha-acetoxy-24-methyl-11beta,18;18,20beta;22,25-t+)

3D MOL for NP0028205 ((22S)-2alpha-hydroxy-3alpha-acetoxy-24-methyl-11beta,18;18,20beta;22,25-t+)

3D SDF for NP0028205 ((22S)-2alpha-hydroxy-3alpha-acetoxy-24-methyl-11beta,18;18,20beta;22,25-t+)

3D-SDF for NP0028205 ((22S)-2alpha-hydroxy-3alpha-acetoxy-24-methyl-11beta,18;18,20beta;22,25-t+)

PDB for NP0028205 ((22S)-2alpha-hydroxy-3alpha-acetoxy-24-methyl-11beta,18;18,20beta;22,25-t+)

3D PDB for NP0028205 ((22S)-2alpha-hydroxy-3alpha-acetoxy-24-methyl-11beta,18;18,20beta;22,25-t+)

SMILES for NP0028205 ((22S)-2alpha-hydroxy-3alpha-acetoxy-24-methyl-11beta,18;18,20beta;22,25-t+)

INCHI for NP0028205 ((22S)-2alpha-hydroxy-3alpha-acetoxy-24-methyl-11beta,18;18,20beta;22,25-t+)

Structure for NP0028205 ((22S)-2alpha-hydroxy-3alpha-acetoxy-24-methyl-11beta,18;18,20beta;22,25-t+)

3D Structure for NP0028205 ((22S)-2alpha-hydroxy-3alpha-acetoxy-24-methyl-11beta,18;18,20beta;22,25-t+)