NP-MRD: Showing NP-Card for 18'-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-3'-yl acetate (NP0188555)

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Record Information

Version

1.0

Created at

2022-09-04 04:54:43 UTC

Updated at

2022-09-04 04:54:43 UTC

NP-MRD ID

NP0188555

Secondary Accession Numbers

None

Natural Product Identification

Common Name

18'-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-3'-yl acetate

Description

18'-{[5-(Acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]Hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]Docosane]-3'-yl acetate belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. 18'-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-3'-yl acetate is found in Actaea racemosa. 18'-{[5-(Acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]Hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]Docosane]-3'-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191513212D          

 51 59  0  0  0  0            999 V2000
    5.5651    4.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8923    3.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117    3.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389    2.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5466    1.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7271    1.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1079    1.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981    1.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3027    1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    1.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302    0.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428    0.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359    1.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277    0.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927    0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415    1.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220    2.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2163    1.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968    2.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038    2.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1842    2.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716    3.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1521    3.9986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452    4.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578    4.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7257    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786    2.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422    3.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000    2.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459    1.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5402    1.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471    2.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9987    3.8852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    2.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2151    2.7676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5977    3.1281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3476    2.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    3.1888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2523    1.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0573    1.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9886    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4434    1.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 22  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
  2 31  1  0  0  0  0
  6 31  1  0  0  0  0
 17 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 33 43  1  0  0  0  0
 43 44  1  0  0  0  0
  4 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
  4 51  1  0  0  0  0
 48 51  1  0  0  0  0
M  END

     RDKit          3D

109117  0  0  0  0  0  0  0  0999 V2000
   10.1442   -2.4905    3.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6536    0.7988    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0688    1.1616    3.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6244   -0.8196    4.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1118   -1.7342    4.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4855   -2.5670    3.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7382   -2.6892    2.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3906    0.9007   -1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7476    0.6851    1.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3348    1.6772    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  1  0
 25 27  1  0
 27 28  1  0
 28 41  1  1
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 42 44  1  0
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 13 12  1  0
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 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5 50  1  0
 50 51  1  0
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 10 38  1  0
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 24 25  1  0
 48  8  1  0
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 15 34  1  0
 38 37  1  0
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 25 76  1  6
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 42100  1  6
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 45102  1  0
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 47105  1  1
 30 82  1  1
 31 83  1  0
 31 84  1  0
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 33 86  1  0
 33 87  1  0
 34 88  1  1
 35 89  1  0
 35 90  1  0
 36 91  1  0
 36 92  1  0
 37 93  1  1
 14 64  1  0
 14 65  1  0
 16 66  1  0
 16 67  1  0
 17 68  1  6
 20 69  1  0
 20 70  1  0
 20 71  1  0
 23 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  1
 12 62  1  0
 12 63  1  0
 11 60  1  0
 11 61  1  0
 10 59  1  6
  8 58  1  6
  6 56  1  0
  6 57  1  0
  5 55  1  6
  1 52  1  0
  1 53  1  0
  1 54  1  0
 50108  1  1
 51109  1  0
 48106  1  1
 49107  1  0
 39 94  1  0
 39 95  1  0
 39 96  1  0
 40 97  1  0
 40 98  1  0
 40 99  1  0
M  END


  Mrv1533004191513212D          

 51 59  0  0  0  0            999 V2000
    5.5651    4.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8923    3.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117    3.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389    2.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5466    1.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7271    1.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1079    1.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981    1.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3027    1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    1.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302    0.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428    0.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359    1.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277    0.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927    0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415    1.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220    2.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6094    2.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163    1.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968    2.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038    2.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1842    2.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716    3.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1521    3.9986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452    4.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578    4.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7257    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786    2.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422    3.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000    2.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459    1.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7528    1.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5402    1.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471    2.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9666    2.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736    3.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931    4.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    4.7567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057    4.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792    3.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987    3.8852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    2.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2151    2.7676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5977    3.1281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3476    2.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    3.1888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2523    1.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0573    1.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9886    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4434    1.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 22  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
  2 31  1  0  0  0  0
  6 31  1  0  0  0  0
 17 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 33 43  1  0  0  0  0
 43 44  1  0  0  0  0
  4 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
  4 51  1  0  0  0  0
 48 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0188555

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC2(OC(O)C3(C)OC23)OC2CC3(C)C4CCC5C6(CC46CC(OC(C)=O)C3(C)C12)CCC(OC1OCC(OC(C)=O)C(O)C1O)C5(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C39H58O12/c1-18-13-39(31-36(8,50-31)32(44)51-39)49-21-14-34(6)24-10-9-23-33(4,5)25(48-30-29(43)28(42)22(16-45-30)46-19(2)40)11-12-37(23)17-38(24,37)15-26(47-20(3)41)35(34,7)27(18)21/h18,21-32,42-44H,9-17H2,1-8H3

> <INCHI_KEY>
PGTPUTFNHDMKJT-UHFFFAOYSA-N

> <FORMULA>
C39H58O12

> <MOLECULAR_WEIGHT>
718.881

> <EXACT_MASS>
718.392827308

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
79.2221673406529

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
18'-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosane]-3'-yl acetate

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.1900855156666648

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.30268784242157

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.074459197663243

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685226152154964

> <JCHEM_POLAR_SURFACE_AREA>
162.74

> <JCHEM_REFRACTIVITY>
177.22510000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18'-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosane]-3'-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      10.388   7.712   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.999   6.298   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.529   6.120   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.139   4.706   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      12.220   3.471   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      10.691   3.649   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.535   2.631   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.210   3.416   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.032   1.886   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.740   2.956   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.403   1.453   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.933   0.994   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.800   2.037   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.330   1.577   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.038   0.210   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.106   0.643   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.198   2.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.534   4.123   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.004   4.583   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.137   3.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.474   5.042   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.607   3.999   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.944   5.502   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.414   5.961   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.751   7.464   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.618   8.507   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.148   8.048   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.955  10.010   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.547   4.918   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.039   6.378   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.080   5.062   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.272   2.161   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.405   3.204   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.875   2.744   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.008   3.787   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.671   5.290   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.804   6.333   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.467   7.836   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.600   8.879   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.997   8.296   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.201   5.750   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.864   7.252   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.068   4.707   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.402   5.166   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      14.182   5.839   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      15.582   5.197   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      16.924   5.952   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      15.404   3.668   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.907   3.331   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      14.912   2.208   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      13.894   3.364   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   45   51                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   31                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   29                                             
CONECT    9    8                                                            
CONECT   10    8   11   22                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18   32                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   13   21   22                                             
CONECT   21   20   22                                                       
CONECT   22   21   10   20   23                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24    8   30   31                                             
CONECT   30   29                                                            
CONECT   31   29    2    6                                                  
CONECT   32   17   33                                                       
CONECT   33   32   34   43                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   33   44                                                  
CONECT   44   43                                                            
CONECT   45    4   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50    4   48                                                  
MASTER        0    0    0    0    0    0    0    0   51    0  118    0
END

View in JSmol

Synonyms

Value	Source
18'-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0,.0,.0,.0,]docosane]-3'-yl acetic acid	Generator
18'-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosane]-3'-yl acetic acid	Generator

Chemical Formula

C₃₉H₅₈O₁₂

Average Mass

718.8810 Da

Monoisotopic Mass

718.39283 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1CC2(OC(O)C3(C)OC23)OC2CC3(C)C4CCC5C6(CC46CC(OC(C)=O)C3(C)C12)CCC(OC1OCC(OC(C)=O)C(O)C1O)C5(C)C

InChI Identifier

InChI=1S/C39H58O12/c1-18-13-39(31-36(8,50-31)32(44)51-39)49-21-14-34(6)24-10-9-23-33(4,5)25(48-30-29(43)28(42)22(16-45-30)46-19(2)40)11-12-37(23)17-38(24,37)15-26(47-20(3)41)35(34,7)27(18)21/h18,21-32,42-44H,9-17H2,1-8H3

InChI Key

PGTPUTFNHDMKJT-UHFFFAOYSA-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
Steroid ester
Glycosyl compound
O-glycosyl compound
Ketal
Dicarboxylic acid or derivatives
Monosaccharide
Para-dioxane
Oxane
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Hemiacetal
1,2-diol
Acetal
Carboxylic acid derivative
Oxacycle
Ether
Dialkyl ether
Organoheterocyclic compound
Oxirane
Alcohol
Organic oxygen compound
Organooxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
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	3.62	ALOGPS
logP	3.19	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	11.07	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	162.74 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	177.23 m³·mol⁻¹	ChemAxon
Polarizability	79.22 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

85303102

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 18'-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-3'-yl acetate (NP0188555)

MOL for NP0188555 (18'-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-3'-yl acetate)

3D MOL for NP0188555 (18'-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-3'-yl acetate)

3D SDF for NP0188555 (18'-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-3'-yl acetate)

3D-SDF for NP0188555 (18'-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-3'-yl acetate)

PDB for NP0188555 (18'-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-3'-yl acetate)

3D PDB for NP0188555 (18'-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-3'-yl acetate)

SMILES for NP0188555 (18'-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-3'-yl acetate)

INCHI for NP0188555 (18'-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-3'-yl acetate)

Structure for NP0188555 (18'-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-3'-yl acetate)

3D Structure for NP0188555 (18'-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-3'-yl acetate)