NP-MRD: Showing NP-Card for Spiroganocalitone D (NP0016869)

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Record Information

Version

2.0

Created at

2021-01-06 01:44:23 UTC

Updated at

2021-07-15 17:23:54 UTC

NP-MRD ID

NP0016869

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Spiroganocalitone D

Provided By

NPAtlas

Description

Spiroganocalitone D is found in Ganoderma calidophilum. Based on a literature review very few articles have been published on (2S,2''S,4S,4'R,5'S,7''R,9''S,11''S,12''S,15''S)-12''-hydroxy-2'',4,4',6'',6'',11'',15''-heptamethyl-5,5'',17''-trioxodispiro[bis(oxolane)-2,2':5',14''-Tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan]-1''(10'')-en-9''-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107233D          

 84 89  0  0  0  0            999 V2000
   -2.8313   -0.4021   -4.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4023    0.5098   -3.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213    1.6489   -4.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087    0.1510   -2.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153    0.9733   -1.4689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2977    1.2239   -0.6612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2937    0.5074    0.6460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6295    0.6261    1.2832 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6449    1.3840    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5430    1.3828    2.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1737   -0.7024    1.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2822   -1.0214    1.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3095   -1.6315    2.3517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8599   -1.5242    1.9311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7509   -0.9232    0.5676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4780   -1.7589   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148   -0.6794    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914    0.3847   -0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3793    0.8866   -0.4089 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4353    1.5286    0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261    1.9157   -1.3803 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6910    3.2119   -0.8573 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3117    1.6818   -1.5545 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6613    0.4094   -0.7929 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1816    0.8006    0.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311    0.0242    0.7947 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2244   -0.5837    2.1449 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7185   -0.8032    2.3965 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1108   -0.2791    3.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3858    0.0661    1.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6197    0.0083    1.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3916    0.8693    0.8563 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5041   -0.9614   -0.3164 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8123   -0.1755   -1.4413 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8013   -0.9238   -2.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3715   -0.2373   -0.6179 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9439   -1.0920   -1.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068   -1.1045    0.6149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2282   -1.5686    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4902   -2.7594    0.8679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9410   -0.3984   -5.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   -1.4231   -4.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3596   -0.0789   -5.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7080    1.9346   -1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3751    2.3218   -0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019    0.9656   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5480    1.0464    1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0524    0.7991   -0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3164    2.4027    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5267    1.5442    1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4848    1.3194    3.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608    1.0560    3.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3181    2.4471    2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3782   -1.4194    3.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7204   -2.6525    2.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000   -0.9620    2.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896   -2.5682    1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229   -2.2635   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0354   -2.6034    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2921   -1.1664   -0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622    1.9438    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740    2.4094    0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591    0.8988    1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    1.9115   -2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964    3.3830   -0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9269    2.5369   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151    1.4764   -2.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7745   -1.6040    2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617    0.0653    2.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0142   -1.8442    2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0264    0.3756    3.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960   -1.1428    4.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3239    0.3526    4.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020   -1.9553   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892   -1.0313   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    0.6852   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877   -0.2509   -3.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599   -1.9129   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947   -1.1095   -2.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496   -1.2220   -1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2920   -2.1476   -1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8510   -1.9788    0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -0.4819    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
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 30 32  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 24 36  1  0  0  0  0
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 15  7  1  0  0  0  0
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 34 24  1  0  0  0  0
 32 26  1  0  0  0  0
  1 41  1  0  0  0  0
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 38 83  1  0  0  0  0
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M  END

     RDKit          3D

 84 89  0  0  0  0  0  0  0  0999 V2000
   -2.8313   -0.4021   -4.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4023    0.5098   -3.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213    1.6489   -4.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087    0.1510   -2.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153    0.9733   -1.4689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2977    1.2239   -0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2937    0.5074    0.6460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6295    0.6261    1.2832 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6449    1.3840    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5430    1.3828    2.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1737   -0.7024    1.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2822   -1.0214    1.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3095   -1.6315    2.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7509   -0.9232    0.5676 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.7185   -0.8032    2.3965 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1108   -0.2791    3.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3858    0.0661    1.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6197    0.0083    1.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3916    0.8693    0.8563 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5041   -0.9614   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4896   -2.5682    1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229   -2.2635   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0354   -2.6034    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2921   -1.1664   -0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622    1.9438    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740    2.4094    0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3244    1.9115   -2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964    3.3830   -0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9269    2.5369   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151    1.4764   -2.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7745   -1.6040    2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617    0.0653    2.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0142   -1.8442    2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0264    0.3756    3.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960   -1.1428    4.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3239    0.3526    4.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020   -1.9553   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892   -1.0313   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    0.6852   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877   -0.2509   -3.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599   -1.9129   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947   -1.1095   -2.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496   -1.2220   -1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -0.7215   -2.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920   -2.1476   -1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8510   -1.9788    0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -0.4819    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  1
 26 25  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 26 33  1  0
 33 34  1  0
 34 35  1  0
 24 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  1  0
 39 40  2  0
 18  5  1  0
 36 19  1  0
 15  7  1  0
 39 17  1  0
 34 24  1  0
 32 26  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 44  1  6
  6 45  1  0
  6 46  1  0
  7 47  1  1
  9 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 10 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 16 58  1  0
 16 59  1  0
 16 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  6
 22 65  1  0
 23 66  1  0
 23 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  1
 29 71  1  0
 29 72  1  0
 29 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  6
 35 77  1  0
 35 78  1  0
 35 79  1  0
 37 80  1  0
 37 81  1  0
 37 82  1  0
 38 83  1  0
 38 84  1  0
M  END


  Mrv1652307042107233D          

 84 89  0  0  0  0            999 V2000
   -2.8313   -0.4021   -4.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4023    0.5098   -3.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213    1.6489   -4.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087    0.1510   -2.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153    0.9733   -1.4689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2977    1.2239   -0.6612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2937    0.5074    0.6460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6295    0.6261    1.2832 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6449    1.3840    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5430    1.3828    2.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1737   -0.7024    1.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2822   -1.0214    1.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3095   -1.6315    2.3517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8599   -1.5242    1.9311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7509   -0.9232    0.5676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4780   -1.7589   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148   -0.6794    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914    0.3847   -0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3793    0.8866   -0.4089 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4353    1.5286    0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261    1.9157   -1.3803 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6910    3.2119   -0.8573 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3117    1.6818   -1.5545 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6613    0.4094   -0.7929 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1816    0.8006    0.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311    0.0242    0.7947 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2244   -0.5837    2.1449 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7185   -0.8032    2.3965 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1108   -0.2791    3.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3858    0.0661    1.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6197    0.0083    1.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3916    0.8693    0.8563 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5041   -0.9614   -0.3164 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8123   -0.1755   -1.4413 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8013   -0.9238   -2.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3715   -0.2373   -0.6179 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9439   -1.0920   -1.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068   -1.1045    0.6149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2282   -1.5686    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4902   -2.7594    0.8679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9410   -0.3984   -5.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   -1.4231   -4.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3596   -0.0789   -5.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7080    1.9346   -1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3751    2.3218   -0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019    0.9656   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5480    1.0464    1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0524    0.7991   -0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3164    2.4027    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5267    1.5442    1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4848    1.3194    3.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608    1.0560    3.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3181    2.4471    2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3782   -1.4194    3.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7204   -2.6525    2.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000   -0.9620    2.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896   -2.5682    1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229   -2.2635   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0354   -2.6034    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2921   -1.1664   -0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622    1.9438    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740    2.4094    0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591    0.8988    1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    1.9115   -2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964    3.3830   -0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9269    2.5369   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151    1.4764   -2.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7745   -1.6040    2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617    0.0653    2.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0142   -1.8442    2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0264    0.3756    3.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960   -1.1428    4.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3239    0.3526    4.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020   -1.9553   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892   -1.0313   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    0.6852   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877   -0.2509   -3.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599   -1.9129   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947   -1.1095   -2.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496   -1.2220   -1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -0.7215   -2.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920   -2.1476   -1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8510   -1.9788    0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -0.4819    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 24 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 18  5  1  0  0  0  0
 36 19  1  0  0  0  0
 15  7  1  0  0  0  0
 39 17  1  0  0  0  0
 34 24  1  0  0  0  0
 32 26  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  5 44  1  6  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7 47  1  1  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  6  0  0  0
 22 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  1  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 34 76  1  6  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 37 80  1  0  0  0  0
 37 81  1  0  0  0  0
 37 82  1  0  0  0  0
 38 83  1  0  0  0  0
 38 84  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0016869

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@@]2(O[C@]3(OC(=O)[C@@]([H])(C([H])([H])[H])C3([H])[H])C([H])([H])[C@@]2([H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C(=O)C3=C([C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]4([H])C(C(=O)C([H])([H])C([H])([H])[C@]34C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H44O8/c1-16-12-31(39-26(16)37)13-17(2)32(40-31)15-23(36)30(8)25-20(38-18(3)33)11-21-27(4,5)22(35)9-10-28(21,6)24(25)19(34)14-29(30,32)7/h16-17,20-21,23,36H,9-15H2,1-8H3/t16-,17+,20-,21-,23-,28-,29-,30-,31-,32-/m0/s1

> <INCHI_KEY>
PNSDYTZVWBPCNV-BMHSORMDSA-N

> <FORMULA>
C32H44O8

> <MOLECULAR_WEIGHT>
556.696

> <EXACT_MASS>
556.303618377

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
60.44331280562932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,2''S,4S,4'R,5'S,7''R,9''S,11''S,12''S,15''S)-12''-hydroxy-2'',4,4',6'',6'',11'',15''-heptamethyl-5,5'',17''-trioxodispiro[bis(oxolane)-2,2':5',14''-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-1''(10'')-en-9''-yl acetate

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
3.5619541953333336

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.137021633007258

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.525808221679622

> <JCHEM_PKA_STRONGEST_BASIC>
-3.006090416863773

> <JCHEM_POLAR_SURFACE_AREA>
116.20000000000002

> <JCHEM_REFRACTIVITY>
145.2022

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,2''S,4S,4'R,5'S,7''R,9''S,11''S,12''S,15''S)-12''-hydroxy-2'',4,4',6'',6'',11'',15''-heptamethyl-5,5'',17''-trioxodispiro[bis(oxolane)-2,2':5',14''-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-1''(10'')-en-9''-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 89  0  0  0  0  0  0  0  0999 V2000
   -2.8313   -0.4021   -4.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4023    0.5098   -3.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213    1.6489   -4.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087    0.1510   -2.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153    0.9733   -1.4689 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.2937    0.5074    0.6460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6295    0.6261    1.2832 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6449    1.3840    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5430    1.3828    2.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1737   -0.7024    1.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1108   -0.2791    3.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3858    0.0661    1.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6197    0.0083    1.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3916    0.8693    0.8563 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5041   -0.9614   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123   -0.1755   -1.4413 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8013   -0.9238   -2.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3715   -0.2373   -0.6179 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9439   -1.0920   -1.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068   -1.1045    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2282   -1.5686    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3596   -0.0789   -5.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7080    1.9346   -1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3751    2.3218   -0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019    0.9656   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5480    1.0464    1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0524    0.7991   -0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3164    2.4027    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5267    1.5442    1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4848    1.3194    3.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608    1.0560    3.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3181    2.4471    2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3782   -1.4194    3.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7204   -2.6525    2.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000   -0.9620    2.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896   -2.5682    1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229   -2.2635   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0354   -2.6034    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2921   -1.1664   -0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622    1.9438    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740    2.4094    0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591    0.8988    1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    1.9115   -2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964    3.3830   -0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9269    2.5369   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151    1.4764   -2.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7745   -1.6040    2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617    0.0653    2.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0142   -1.8442    2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0264    0.3756    3.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960   -1.1428    4.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3239    0.3526    4.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020   -1.9553   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892   -1.0313   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    0.6852   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877   -0.2509   -3.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599   -1.9129   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947   -1.1095   -2.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496   -1.2220   -1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -0.7215   -2.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920   -2.1476   -1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8510   -1.9788    0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -0.4819    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
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 24 25  1  1
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 26 33  1  0
 33 34  1  0
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 24 36  1  0
 36 37  1  6
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 37 82  1  0
 38 83  1  0
 38 84  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -2.831  -0.402  -4.959  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.402   0.510  -3.856  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.021   1.649  -4.155  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.409   0.151  -2.533  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.015   0.973  -1.469  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.298   1.224  -0.661  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.294   0.507   0.646  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.630   0.626   1.283  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.645   1.384   0.461  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.543   1.383   2.619  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.174  -0.702   1.605  0.00  0.00           C+0
HETATM   12  O   UNK     0      -6.282  -1.021   1.272  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.309  -1.632   2.352  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.860  -1.524   1.931  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.751  -0.923   0.568  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.478  -1.759  -0.416  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.315  -0.679   0.171  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.991   0.385  -0.570  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.379   0.887  -0.409  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.435   1.529   0.955  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.826   1.916  -1.380  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.691   3.212  -0.857  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.312   1.682  -1.555  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.661   0.409  -0.793  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.182   0.801   0.448  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.231   0.024   0.795  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.224  -0.584   2.145  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.718  -0.803   2.397  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.111  -0.279   3.762  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.386   0.066   1.393  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.620   0.008   1.150  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.392   0.869   0.856  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.504  -0.961  -0.316  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.812  -0.176  -1.441  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.801  -0.924  -2.684  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.371  -0.237  -0.618  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.944  -1.092  -1.780  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.207  -1.105   0.615  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.228  -1.569   0.563  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.490  -2.759   0.868  0.00  0.00           O+0
HETATM   41  H   UNK     0      -3.941  -0.398  -5.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.459  -1.423  -4.723  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.360  -0.079  -5.910  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.708   1.935  -1.875  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.375   2.322  -0.418  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.202   0.966  -1.216  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.548   1.046   1.304  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.052   0.799  -0.381  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.316   2.403   0.189  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.527   1.544   1.150  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.485   1.319   3.167  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.661   1.056   3.201  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.318   2.447   2.321  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.378  -1.419   3.460  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.720  -2.652   2.239  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.300  -0.962   2.711  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.490  -2.568   1.980  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.823  -2.264  -1.166  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.035  -2.603   0.087  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.292  -1.166  -0.924  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.362   1.944   1.284  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.274   2.409   0.864  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.059   0.899   1.735  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.324   1.912  -2.345  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.396   3.383  -0.190  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.927   2.537  -1.216  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.515   1.476  -2.631  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.775  -1.604   2.095  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.762   0.065   2.883  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.014  -1.844   2.243  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.026   0.376   3.705  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.396  -1.143   4.392  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.324   0.353   4.206  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.102  -1.955  -0.174  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.589  -1.031  -0.555  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.547   0.685  -1.603  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.488  -0.251  -3.538  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.360  -1.913  -2.724  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.895  -1.109  -2.950  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.150  -1.222  -1.891  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.282  -0.722  -2.758  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.292  -2.148  -1.566  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.851  -1.979   0.633  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.405  -0.482   1.506  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   18   44                                             
CONECT    6    5    7   45   46                                             
CONECT    7    6    8   15   47                                             
CONECT    8    7    9   10   11                                             
CONECT    9    8   48   49   50                                             
CONECT   10    8   51   52   53                                             
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   54   55                                             
CONECT   14   13   15   56   57                                             
CONECT   15   14   16   17    7                                             
CONECT   16   15   58   59   60                                             
CONECT   17   15   18   39                                                  
CONECT   18   17   19    5                                                  
CONECT   19   18   20   21   36                                             
CONECT   20   19   61   62   63                                             
CONECT   21   19   22   23   64                                             
CONECT   22   21   65                                                       
CONECT   23   21   24   66   67                                             
CONECT   24   23   25   36   34                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   33   32                                             
CONECT   27   26   28   68   69                                             
CONECT   28   27   29   30   70                                             
CONECT   29   28   71   72   73                                             
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   26                                                       
CONECT   33   26   34   74   75                                             
CONECT   34   33   35   24   76                                             
CONECT   35   34   77   78   79                                             
CONECT   36   24   37   38   19                                             
CONECT   37   36   80   81   82                                             
CONECT   38   36   39   83   84                                             
CONECT   39   38   40   17                                                  
CONECT   40   39                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   33                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   35                                                            
CONECT   78   35                                                            
CONECT   79   35                                                            
CONECT   80   37                                                            
CONECT   81   37                                                            
CONECT   82   37                                                            
CONECT   83   38                                                            
CONECT   84   38                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  178    0
END

RDKit          3D

84 89  0  0  0  0  0  0  0  0999 V2000
   -2.8313   -0.4021   -4.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4023    0.5098   -3.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213    1.6489   -4.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087    0.1510   -2.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153    0.9733   -1.4689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2977    1.2239   -0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2937    0.5074    0.6460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6295    0.6261    1.2832 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6449    1.3840    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5430    1.3828    2.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1737   -0.7024    1.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2822   -1.0214    1.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3095   -1.6315    2.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599   -1.5242    1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509   -0.9232    0.5676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4780   -1.7589   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148   -0.6794    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914    0.3847   -0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3793    0.8866   -0.4089 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4353    1.5286    0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261    1.9157   -1.3803 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6910    3.2119   -0.8573 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3117    1.6818   -1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613    0.4094   -0.7929 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1816    0.8006    0.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311    0.0242    0.7947 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2244   -0.5837    2.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185   -0.8032    2.3965 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1108   -0.2791    3.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3858    0.0661    1.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6197    0.0083    1.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3916    0.8693    0.8563 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5041   -0.9614   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123   -0.1755   -1.4413 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8013   -0.9238   -2.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3715   -0.2373   -0.6179 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9439   -1.0920   -1.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068   -1.1045    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2282   -1.5686    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4902   -2.7594    0.8679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9410   -0.3984   -5.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   -1.4231   -4.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3596   -0.0789   -5.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7080    1.9346   -1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3751    2.3218   -0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019    0.9656   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5480    1.0464    1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0524    0.7991   -0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3164    2.4027    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5267    1.5442    1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4848    1.3194    3.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608    1.0560    3.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3181    2.4471    2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3782   -1.4194    3.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7204   -2.6525    2.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000   -0.9620    2.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896   -2.5682    1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229   -2.2635   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0354   -2.6034    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2921   -1.1664   -0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622    1.9438    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740    2.4094    0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591    0.8988    1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    1.9115   -2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964    3.3830   -0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9269    2.5369   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151    1.4764   -2.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7745   -1.6040    2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617    0.0653    2.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0142   -1.8442    2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0264    0.3756    3.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960   -1.1428    4.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3239    0.3526    4.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020   -1.9553   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892   -1.0313   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    0.6852   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877   -0.2509   -3.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599   -1.9129   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947   -1.1095   -2.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496   -1.2220   -1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -0.7215   -2.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920   -2.1476   -1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8510   -1.9788    0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -0.4819    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  1
 26 25  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 26 33  1  0
 33 34  1  0
 34 35  1  0
 24 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  1  0
 39 40  2  0
 18  5  1  0
 36 19  1  0
 15  7  1  0
 39 17  1  0
 34 24  1  0
 32 26  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 44  1  6
  6 45  1  0
  6 46  1  0
  7 47  1  1
  9 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 10 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 16 58  1  0
 16 59  1  0
 16 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  6
 22 65  1  0
 23 66  1  0
 23 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  1
 29 71  1  0
 29 72  1  0
 29 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  6
 35 77  1  0
 35 78  1  0
 35 79  1  0
 37 80  1  0
 37 81  1  0
 37 82  1  0
 38 83  1  0
 38 84  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,2''S,4S,4'r,5's,7''r,9''s,11''s,12''s,15''s)-12''-hydroxy-2'',4,4',6'',6'',11'',15''-heptamethyl-5,5'',17''-trioxodispiro[bis(oxolane)-2,2':5',14''-tetracyclo[8.7.0.0,.0,]heptadecan]-1''(10'')-en-9''-yl acetic acid	Generator

Chemical Formula

C₃₂H₄₄O₈

Average Mass

556.6960 Da

Monoisotopic Mass

556.30362 Da

IUPAC Name

(2S,2''S,4S,4'R,5'S,7''R,9''S,11''S,12''S,15''S)-12''-hydroxy-2'',4,4',6'',6'',11'',15''-heptamethyl-5,5'',17''-trioxodispiro[bis(oxolane)-2,2':5',14''-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-1''(10'')-en-9''-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1C[C@]2(C[C@@H](C)[C@]3(C[C@H](O)[C@@]4(C)C5=C(C(=O)C[C@]34C)[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@@H]5OC(C)=O)O2)OC1=O

InChI Identifier

InChI=1S/C32H44O8/c1-16-12-31(39-26(16)37)13-17(2)32(40-31)15-23(36)30(8)25-20(38-18(3)33)11-21-27(4,5)22(35)9-10-28(21,6)24(25)19(34)14-29(30,32)7/h16-17,20-21,23,36H,9-15H2,1-8H3/t16-,17+,20-,21-,23-,28-,29-,30-,31-,32-/m0/s1

InChI Key

PNSDYTZVWBPCNV-BMHSORMDSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Ganoderma calidophilum	NPAtlas	28800421

Chemical Taxonomy

Classification

Not classified

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	3.07	ALOGPS
logP	3.56	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	14.53	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	116.2 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	145.2 m³·mol⁻¹	ChemAxon
Polarizability	60.44 Å³	ChemAxon
Number of Rings	6	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

NPAtlas ID

NPA023616

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442369

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590873

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Spiroganocalitone D (NP0016869)

MOL for NP0016869 (Spiroganocalitone D)

3D MOL for NP0016869 (Spiroganocalitone D)

3D SDF for NP0016869 (Spiroganocalitone D)

3D-SDF for NP0016869 (Spiroganocalitone D)

PDB for NP0016869 (Spiroganocalitone D)

3D PDB for NP0016869 (Spiroganocalitone D)

SMILES for NP0016869 (Spiroganocalitone D)

INCHI for NP0016869 (Spiroganocalitone D)

Structure for NP0016869 (Spiroganocalitone D)

3D Structure for NP0016869 (Spiroganocalitone D)