NP-MRD: Showing NP-Card for secopieristoxin B (NP0041556)

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Record Information

Version

1.0

Created at

2021-06-20 23:26:27 UTC

Updated at

2021-06-30 00:16:08 UTC

NP-MRD ID

NP0041556

Secondary Accession Numbers

None

Natural Product Identification

Common Name

secopieristoxin B

Provided By

JEOL Database JEOL Logo

Description

secopieristoxin B is found in Pieris formosa. It was first documented in 2012 (Wu, Z.-Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101263D          

 88 90  0  0  0  0            999 V2000
    3.5288   -0.8756    5.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3551   -1.4985    4.2914 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1758   -0.9145    3.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200   -0.0593    3.9855 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810   -1.5014    2.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0926   -0.9906    1.3836 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4895   -2.2064    0.5897 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5363   -3.1610    0.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376   -3.6231   -0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905   -4.5720   -1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850   -3.3331   -1.9063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7605   -2.9095    1.2423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7196   -1.8913    1.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314   -3.8992    0.2302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1582   -3.2282   -0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212   -4.0915   -2.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0087   -5.7796    3.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103   -3.8373    2.5042 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5315   -4.8694    2.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583   -3.1020    3.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053    0.0834    0.4685 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1186   -0.4397   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1218    0.3811   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167    1.8705   -0.3327 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6085    2.3149    0.1047 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1537    1.3871    1.2481 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9976    1.9194    1.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533    2.8141    2.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258    3.2105    3.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567    3.2514    3.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881    2.1168   -0.9673 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9366    2.2311   -2.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4045    3.0689   -0.7226 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6675    5.1398   -0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555    4.9405   -1.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0794    0.9052   -2.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6874    0.2054    5.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5109   -4.3812    2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190   -5.5529    3.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373   -2.2496    3.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2519   -1.5036   -0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0435   -0.0193   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419    2.1755    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162    2.3713   -1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6529    3.3519    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551    1.2135    1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689    3.7335    2.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1950    3.8817    4.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0715    2.2732   -3.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602    1.3870   -2.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4765    0.7358   -1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 28  1  0  0  0  0
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M  END

     RDKit          3D

 88 90  0  0  0  0  0  0  0  0999 V2000
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    3.3551   -1.4985    4.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758   -0.9145    3.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4692   -5.4851    1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109   -4.3812    2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190   -5.5529    3.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373   -2.2496    3.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5584   -2.7466    3.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657   -3.7737    4.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519   -1.5036   -0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0435   -0.0193   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419    2.1755    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162    2.3713   -1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6529    3.3519    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551    1.2135    1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689    3.7335    2.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1950    3.8817    4.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5293    2.3238    3.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    2.2732   -3.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602    1.3870   -2.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102    3.1448   -2.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530    4.7983   -1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626    4.9818    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105    6.2101   -0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268    0.0107   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738    0.5642    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770    2.1745   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4765    0.7358   -1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 40  1  0
 29 28  1  0
 28 34  1  0
 28 27  1  0
 29 30  1  0
 27 26  1  0
 19 20  1  0
 26 25  2  0
 21 23  1  1
 21 12  1  0
  6  5  1  0
 40 34  1  0
 24  6  1  0
 34 35  1  0
 24 29  1  0
 34 36  1  1
  6  7  1  0
 40 41  1  0
 12 14  1  0
 15 17  2  0
  7  8  1  0
 15 16  1  0
  5  3  1  0
  7 12  1  0
  3  4  2  0
 41 42  1  0
  8  9  1  0
 42 43  1  0
  3  2  1  0
 42 44  2  0
  9 10  1  0
 36 37  1  0
 14 18  1  0
 37 38  1  0
  9 11  2  0
 37 39  2  0
 18 19  1  0
 30 31  1  0
 14 15  1  0
 31 32  1  0
 19 21  1  0
 31 33  2  0
 21 22  1  0
 12 13  1  1
 24 25  1  6
  2  1  1  0
  2 48  1  0
  2 49  1  0
 14 56  1  6
 18 60  1  0
 18 61  1  0
 19 62  1  1
 29 75  1  1
 28 74  1  1
 27 72  1  0
 27 73  1  0
 26 71  1  0
 25 70  1  0
  6 50  1  1
  7 51  1  6
 10 52  1  0
 10 53  1  0
 10 54  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 40 85  1  6
 20 63  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 35 79  1  0
 35 80  1  0
 35 81  1  0
 16 57  1  0
 16 58  1  0
 16 59  1  0
 43 86  1  0
 43 87  1  0
 43 88  1  0
 38 82  1  0
 38 83  1  0
 38 84  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 13 55  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
M  END


  Mrv1652306212101263D          

 88 90  0  0  0  0            999 V2000
    3.5288   -0.8756    5.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3551   -1.4985    4.2914 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1758   -0.9145    3.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200   -0.0593    3.9855 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810   -1.5014    2.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0926   -0.9906    1.3836 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4895   -2.2064    0.5897 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5363   -3.1610    0.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376   -3.6231   -0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905   -4.5720   -1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850   -3.3331   -1.9063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7605   -2.9095    1.2423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7196   -1.8913    1.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314   -3.8992    0.2302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1582   -3.2282   -0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212   -4.0915   -2.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3906   -4.7584    1.0529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0028   -4.5373    2.5116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0087   -5.7796    3.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103   -3.8373    2.5042 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5315   -4.8694    2.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583   -3.1020    3.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053    0.0834    0.4685 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1186   -0.4397   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1218    0.3811   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167    1.8705   -0.3327 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6085    2.3149    0.1047 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1537    1.3871    1.2481 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9976    1.9194    1.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533    2.8141    2.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258    3.2105    3.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567    3.2514    3.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881    2.1168   -0.9673 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9366    2.2311   -2.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4045    3.0689   -0.7226 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    4.4025   -0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675    5.1398   -0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555    4.9405   -1.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9221    0.6590   -0.6909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4671    0.6862   -0.2967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604    0.8670   -1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7342    1.1045   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794    0.9052   -2.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3916   -1.3135    6.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6423   -1.0409    6.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6874    0.2054    5.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577   -1.3223    3.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1997   -2.5772    4.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772   -0.5015    1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4692   -5.4851    1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109   -4.3812    2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190   -5.5529    3.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373   -2.2496    3.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5584   -2.7466    3.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657   -3.7737    4.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519   -1.5036   -0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0435   -0.0193   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419    2.1755    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162    2.3713   -1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6529    3.3519    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551    1.2135    1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689    3.7335    2.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1950    3.8817    4.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5293    2.3238    3.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    2.2732   -3.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602    1.3870   -2.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102    3.1448   -2.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530    4.7983   -1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626    4.9818    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105    6.2101   -0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268    0.0107   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738    0.5642    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770    2.1745   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4765    0.7358   -1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 28  1  0  0  0  0
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 40 34  1  0  0  0  0
 24  6  1  0  0  0  0
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  6  7  1  0  0  0  0
 40 41  1  0  0  0  0
 12 14  1  0  0  0  0
 15 17  2  0  0  0  0
  7  8  1  0  0  0  0
 15 16  1  0  0  0  0
  5  3  1  0  0  0  0
  7 12  1  0  0  0  0
  3  4  2  0  0  0  0
 41 42  1  0  0  0  0
  8  9  1  0  0  0  0
 42 43  1  0  0  0  0
  3  2  1  0  0  0  0
 42 44  2  0  0  0  0
  9 10  1  0  0  0  0
 36 37  1  0  0  0  0
 14 18  1  0  0  0  0
 37 38  1  0  0  0  0
  9 11  2  0  0  0  0
 37 39  2  0  0  0  0
 18 19  1  0  0  0  0
 30 31  1  0  0  0  0
 14 15  1  0  0  0  0
 31 32  1  0  0  0  0
 19 21  1  0  0  0  0
 31 33  2  0  0  0  0
 21 22  1  0  0  0  0
 12 13  1  1  0  0  0
 24 25  1  6  0  0  0
  2  1  1  0  0  0  0
  2 48  1  0  0  0  0
  2 49  1  0  0  0  0
 14 56  1  6  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 19 62  1  1  0  0  0
 29 75  1  1  0  0  0
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 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 26 71  1  0  0  0  0
 25 70  1  0  0  0  0
  6 50  1  1  0  0  0
  7 51  1  6  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 22 64  1  0  0  0  0
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 22 66  1  0  0  0  0
 40 85  1  6  0  0  0
 20 63  1  0  0  0  0
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 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 43 86  1  0  0  0  0
 43 87  1  0  0  0  0
 43 88  1  0  0  0  0
 38 82  1  0  0  0  0
 38 83  1  0  0  0  0
 38 84  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 13 55  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041556

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@@]([H])(C(=O)C([H])([H])[H])[C@](O[H])([C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])[H])[C@]23C([H])=C([H])C([H])([H])[C@]([H])([C@@]2([H])OC(=O)C([H])([H])[H])[C@@](OC(=O)C([H])([H])[H])(C([H])([H])[H])[C@]3([H])OC(=O)C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H44O13/c1-10-23(38)43-25(26(41-17(4)34)31(39)21(15(2)32)14-22(37)28(31,7)8)30-13-11-12-20(24(30)40-16(3)33)29(9,44-19(6)36)27(30)42-18(5)35/h11,13,20-22,24-27,37,39H,10,12,14H2,1-9H3/t20-,21+,22-,24-,25-,26-,27+,29+,30+,31+/m1/s1

> <INCHI_KEY>
HZCFTMOUJSQRMR-RIYHGGNKSA-N

> <FORMULA>
C31H44O13

> <MOLECULAR_WEIGHT>
624.68

> <EXACT_MASS>
624.278191477

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
62.47032999426657

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R)-2-[(1R,3R,5R)-5-acetyl-1,3-dihydroxy-2,2-dimethylcyclopentyl]-2-(acetyloxy)-1-[(1S,5R,6S,7R,8R)-6,7,8-tris(acetyloxy)-6-methylbicyclo[3.2.1]oct-2-en-1-yl]ethyl propanoate

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
0.44304367133333217

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.506044047361769

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.721070170820763

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9755276084971607

> <JCHEM_POLAR_SURFACE_AREA>
189.02999999999997

> <JCHEM_REFRACTIVITY>
149.75670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R)-2-[(1R,3R,5R)-5-acetyl-1,3-dihydroxy-2,2-dimethylcyclopentyl]-2-(acetyloxy)-1-[(1S,5R,6S,7R,8R)-6,7,8-tris(acetyloxy)-6-methylbicyclo[3.2.1]oct-2-en-1-yl]ethyl propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 90  0  0  0  0  0  0  0  0999 V2000
    3.5288   -0.8756    5.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3551   -1.4985    4.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758   -0.9145    3.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200   -0.0593    3.9855 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810   -1.5014    2.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0926   -0.9906    1.3836 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4895   -2.2064    0.5897 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5363   -3.1610    0.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376   -3.6231   -0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905   -4.5720   -1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850   -3.3331   -1.9063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7605   -2.9095    1.2423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7196   -1.8913    1.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314   -3.8992    0.2302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1582   -3.2282   -0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212   -4.0915   -2.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684   -2.0353   -0.8837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906   -4.7584    1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0028   -4.5373    2.5116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0087   -5.7796    3.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103   -3.8373    2.5042 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5315   -4.8694    2.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583   -3.1020    3.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053    0.0834    0.4685 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1186   -0.4397   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1218    0.3811   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167    1.8705   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085    2.3149    0.1047 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1537    1.3871    1.2481 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9976    1.9194    1.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533    2.8141    2.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258    3.2105    3.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567    3.2514    3.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881    2.1168   -0.9673 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9366    2.2311   -2.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4045    3.0689   -0.7226 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    4.4025   -0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675    5.1398   -0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555    4.9405   -1.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9221    0.6590   -0.6909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4671    0.6862   -0.2967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604    0.8670   -1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7342    1.1045   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794    0.9052   -2.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3916   -1.3135    6.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6423   -1.0409    6.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6874    0.2054    5.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577   -1.3223    3.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1997   -2.5772    4.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772   -0.5015    1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154   -1.7814   -0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9127   -4.8700   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5949   -5.4634   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7105   -4.0814   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862   -1.5188    0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6763   -4.5628   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276   -4.5901   -2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392   -3.4680   -2.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2657   -4.8323   -1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3071   -5.8124    0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4384   -4.4744    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620   -3.8977    2.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9159   -5.5881    4.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4692   -5.4851    1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109   -4.3812    2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190   -5.5529    3.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373   -2.2496    3.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5584   -2.7466    3.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657   -3.7737    4.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519   -1.5036   -0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0435   -0.0193   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419    2.1755    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162    2.3713   -1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6529    3.3519    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551    1.2135    1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689    3.7335    2.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1950    3.8817    4.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5293    2.3238    3.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    2.2732   -3.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602    1.3870   -2.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102    3.1448   -2.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530    4.7983   -1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626    4.9818    0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105    6.2101   -0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268    0.0107   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738    0.5642    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770    2.1745   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4765    0.7358   -1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 40  1  0
 29 28  1  0
 28 34  1  0
 28 27  1  0
 29 30  1  0
 27 26  1  0
 19 20  1  0
 26 25  2  0
 21 23  1  1
 21 12  1  0
  6  5  1  0
 40 34  1  0
 24  6  1  0
 34 35  1  0
 24 29  1  0
 34 36  1  1
  6  7  1  0
 40 41  1  0
 12 14  1  0
 15 17  2  0
  7  8  1  0
 15 16  1  0
  5  3  1  0
  7 12  1  0
  3  4  2  0
 41 42  1  0
  8  9  1  0
 42 43  1  0
  3  2  1  0
 42 44  2  0
  9 10  1  0
 36 37  1  0
 14 18  1  0
 37 38  1  0
  9 11  2  0
 37 39  2  0
 18 19  1  0
 30 31  1  0
 14 15  1  0
 31 32  1  0
 19 21  1  0
 31 33  2  0
 21 22  1  0
 12 13  1  1
 24 25  1  6
  2  1  1  0
  2 48  1  0
  2 49  1  0
 14 56  1  6
 18 60  1  0
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 27 73  1  0
 26 71  1  0
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 10 54  1  0
 22 64  1  0
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 23 68  1  0
 23 69  1  0
 35 79  1  0
 35 80  1  0
 35 81  1  0
 16 57  1  0
 16 58  1  0
 16 59  1  0
 43 86  1  0
 43 87  1  0
 43 88  1  0
 38 82  1  0
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  1 45  1  0
  1 46  1  0
  1 47  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       3.529  -0.876   5.665  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.355  -1.498   4.291  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.176  -0.915   3.552  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.420  -0.059   3.986  0.00  0.00           O+0
HETATM    5  O   UNK     0       2.081  -1.501   2.326  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.093  -0.991   1.384  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.490  -2.206   0.590  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.536  -3.161   0.285  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.638  -3.623  -0.989  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.791  -4.572  -1.103  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.885  -3.333  -1.906  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.761  -2.910   1.242  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.720  -1.891   1.598  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.431  -3.899   0.230  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.158  -3.228  -0.927  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.521  -4.091  -2.107  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.468  -2.035  -0.884  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.391  -4.758   1.053  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.003  -4.537   2.512  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.009  -5.780   3.198  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.610  -3.837   2.504  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.532  -4.869   2.410  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.458  -3.102   3.847  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.805   0.083   0.469  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.119  -0.440  -0.146  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.122   0.381  -0.496  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.017   1.871  -0.333  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.608   2.315   0.105  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.154   1.387   1.248  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.998   1.919   1.911  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.253   2.814   2.905  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.026   3.211   3.574  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.357   3.251   3.200  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.488   2.117  -0.967  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.937   2.231  -2.433  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.405   3.069  -0.723  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.605   4.402  -0.883  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.668   5.140  -0.599  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.656   4.941  -1.198  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.922   0.659  -0.691  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.467   0.686  -0.297  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.360   0.867  -1.311  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.734   1.105  -0.763  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.079   0.905  -2.501  0.00  0.00           O+0
HETATM   45  H   UNK     0       4.392  -1.313   6.176  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.642  -1.041   6.286  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.687   0.205   5.589  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.258  -1.322   3.697  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.200  -2.577   4.397  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.277  -0.501   1.927  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.115  -1.781  -0.345  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.913  -4.870  -2.148  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.595  -5.463  -0.501  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.711  -4.081  -0.775  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.086  -1.519   0.766  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.676  -4.563  -0.202  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.628  -4.590  -2.489  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.939  -3.468  -2.902  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.266  -4.832  -1.806  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.307  -5.812   0.762  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.438  -4.474   0.898  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.762  -3.898   2.981  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.916  -5.588   4.147  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.469  -5.485   1.509  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.511  -4.381   2.425  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.519  -5.553   3.268  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.137  -2.250   3.943  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.558  -2.747   3.991  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.666  -3.774   4.688  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.252  -1.504  -0.297  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.043  -0.019  -0.912  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.742   2.176   0.432  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.316   2.371  -1.259  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.653   3.352   0.450  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.955   1.214   1.978  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.669   3.733   2.862  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.195   3.882   4.409  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.529   2.324   3.968  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.071   2.273  -3.103  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.560   1.387  -2.743  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.510   3.145  -2.614  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.453   4.798  -1.278  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.963   4.982   0.441  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.510   6.210  -0.760  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.027   0.011  -1.572  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.874   0.564   0.177  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.877   2.175  -0.595  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.477   0.736  -1.476  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    3    1   48   49                                             
CONECT    3    5    4    2                                                  
CONECT    4    3                                                            
CONECT    5    6    3                                                       
CONECT    6    5   24    7   50                                             
CONECT    7    6    8   12   51                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   52   53   54                                             
CONECT   11    9                                                            
CONECT   12   21   14    7   13                                             
CONECT   13   12   55                                                       
CONECT   14   12   18   15   56                                             
CONECT   15   17   16   14                                                  
CONECT   16   15   57   58   59                                             
CONECT   17   15                                                            
CONECT   18   14   19   60   61                                             
CONECT   19   20   18   21   62                                             
CONECT   20   19   63                                                       
CONECT   21   23   12   19   22                                             
CONECT   22   21   64   65   66                                             
CONECT   23   21   67   68   69                                             
CONECT   24   40    6   29   25                                             
CONECT   25   26   24   70                                                  
CONECT   26   27   25   71                                                  
CONECT   27   28   26   72   73                                             
CONECT   28   29   34   27   74                                             
CONECT   29   28   30   24   75                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31   76   77   78                                             
CONECT   33   31                                                            
CONECT   34   28   40   35   36                                             
CONECT   35   34   79   80   81                                             
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37   82   83   84                                             
CONECT   39   37                                                            
CONECT   40   24   34   41   85                                             
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42   86   87   88                                             
CONECT   44   42                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    2                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
CONECT   81   35                                                            
CONECT   82   38                                                            
CONECT   83   38                                                            
CONECT   84   38                                                            
CONECT   85   40                                                            
CONECT   86   43                                                            
CONECT   87   43                                                            
CONECT   88   43                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  180    0
END

RDKit          3D

88 90  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₄O₁₃

Average Mass

624.6800 Da

Monoisotopic Mass

624.27819 Da

IUPAC Name

(1S,2R)-2-[(1R,3R,5R)-5-acetyl-1,3-dihydroxy-2,2-dimethylcyclopentyl]-2-(acetyloxy)-1-[(1S,5R,6S,7R,8R)-6,7,8-tris(acetyloxy)-6-methylbicyclo[3.2.1]oct-2-en-1-yl]ethyl propanoate

Traditional Name

(1S,2R)-2-[(1R,3R,5R)-5-acetyl-1,3-dihydroxy-2,2-dimethylcyclopentyl]-2-(acetyloxy)-1-[(1S,5R,6S,7R,8R)-6,7,8-tris(acetyloxy)-6-methylbicyclo[3.2.1]oct-2-en-1-yl]ethyl propanoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@@]([H])(C(=O)C([H])([H])[H])[C@](O[H])([C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])[H])[C@]23C([H])=C([H])C([H])([H])[C@]([H])([C@@]2([H])OC(=O)C([H])([H])[H])[C@@](OC(=O)C([H])([H])[H])(C([H])([H])[H])[C@]3([H])OC(=O)C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H44O13/c1-10-23(38)43-25(26(41-17(4)34)31(39)21(15(2)32)14-22(37)28(31,7)8)30-13-11-12-20(24(30)40-16(3)33)29(9,44-19(6)36)27(30)42-18(5)35/h11,13,20-22,24-27,37,39H,10,12,14H2,1-9H3/t20-,21+,22-,24-,25-,26-,27+,29+,30+,31+/m1/s1

InChI Key

HZCFTMOUJSQRMR-RIYHGGNKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Pieris formosa	JEOL database	Wu, Z.-Y., et al, Phytochem. Lett. 5, 87 (2012)

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	2.31	ALOGPS
logP	0.44	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.72	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	189.03 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	149.76 m³·mol⁻¹	ChemAxon
Polarizability	62.47 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Wu, Z.-Y., et al. (2012). Wu, Z.-Y., et al, Phytochem. Lett. 5, 87 (2012). Phytochem..

Showing NP-Card for secopieristoxin B (NP0041556)

MOL for NP0041556 (secopieristoxin B)

3D MOL for NP0041556 (secopieristoxin B)

3D SDF for NP0041556 (secopieristoxin B)

3D-SDF for NP0041556 (secopieristoxin B)

PDB for NP0041556 (secopieristoxin B)

3D PDB for NP0041556 (secopieristoxin B)

SMILES for NP0041556 (secopieristoxin B)

INCHI for NP0041556 (secopieristoxin B)

Structure for NP0041556 (secopieristoxin B)

3D Structure for NP0041556 (secopieristoxin B)