NP-MRD: Showing NP-Card for disodium salt (20R)-5alpha-cholestane-3alpha,4beta,21-triol 3,21-disulfat+ (NP0026377)

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Record Information

Version

2.0

Created at

2021-06-19 18:16:06 UTC

Updated at

2021-06-29 23:51:52 UTC

NP-MRD ID

NP0026377

Secondary Accession Numbers

None

Natural Product Identification

Common Name

disodium salt (20R)-5alpha-cholestane-3alpha,4beta,21-triol 3,21-disulfat+

Provided By

JEOL Database JEOL Logo

Description

disodium salt (20R)-5alpha-cholestane-3alpha,4beta,21-triol 3,21-disulfat+ is found in Pteraster pulvillus. disodium salt (20R)-5alpha-cholestane-3alpha,4beta,21-triol 3,21-disulfat+ was first documented in 2003 (Ivanchina, N. V., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120163D          

 86 87  0  0  0  0            999 V2000
    6.5460    1.0217    3.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8459    1.8673    2.4048 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6458    1.8568    1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774    1.4509    2.1955 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1676    0.0224    1.6791 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6715   -0.2833    1.5022 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4153   -1.6979    0.9309 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5865   -2.7506    2.0535 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6646   -4.0466    1.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772   -5.2143    2.3736 S   0  0  1  0  0  6  0  0  0  0  0  0
    3.1075   -6.4345    1.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7826   -4.8160    2.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020   -5.1338    3.6664 O   0  5  0  0  0  1  0  0  0  0  0  0
    1.0314   -1.8736    0.2146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1698   -1.4444    1.0909 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.1979    0.8264   -4.5603 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.6617    0.4025   -3.7655 S   0  0  1  0  0  6  0  0  0  0  0  0
   -8.3058   -0.7514   -3.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1728    0.7616   -5.0843 O   0  5  0  0  0  1  0  0  0  0  0  0
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    5.3810    7.8026   -3.0793 Na  0  3  0  0  0 15  0  0  0  0  0  0
   -7.1465   -6.6472   -5.4261 Na  0  3  0  0  0 15  0  0  0  0  0  0
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    0.9301   -2.9521    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7529   -2.3171    1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   -1.0616   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682    0.2854    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    0.8270   -0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576    1.1985   -2.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5387    1.4715   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546    2.5577   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299    3.4714   -2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504    3.1075   -3.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0708    2.4033   -4.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3881    0.7004   -2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9991    2.3324   -2.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7241    1.6296   -5.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9462    0.8182   -6.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8880   -0.6570   -6.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
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 32 21  1  0  0  0  0
 17 16  1  0  0  0  0
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  2  3  1  0  0  0  0
 32 31  1  0  0  0  0
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  7 54  1  6  0  0  0
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  3 47  1  0  0  0  0
M  CHG  4  13  -1  29  -1  39   1  40   1
M  END

     RDKit          3D

 86 87  0  0  0  0  0  0  0  0999 V2000
    6.5460    1.0217    3.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8459    1.8673    2.4048 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6458    1.8568    1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774    1.4509    2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1676    0.0224    1.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6715   -0.2833    1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153   -1.6979    0.9309 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.6646   -4.0466    1.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0576    1.1985   -2.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5387    1.4715   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546    2.5577   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299    3.4714   -2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504    3.1075   -3.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0708    2.4033   -4.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3881    0.7004   -2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9991    2.3324   -2.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7241    1.6296   -5.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9462    0.8182   -6.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8880   -0.6570   -6.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5021   -1.2776   -4.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636   -1.1537   -5.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412    1.4377   -6.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    0.0419   -5.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3342    1.5614   -4.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316   -0.6623   -2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248   -1.0939   -3.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536   -2.1724   -3.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806   -2.9211   -2.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -2.6079   -1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073   -0.2361   -2.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7408   -1.5918   -2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819   -0.0100   -1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 21  1  0
 17 16  1  0
 16 15  1  0
 14 37  1  0
 14 15  1  0
 10 12  2  0
 30 24  1  0
 14  7  1  0
 10 13  1  1
 24 25  1  0
 32 34  1  0
 32 33  1  6
 21 20  1  0
 37 38  1  6
 20 19  1  0
  7  8  1  0
 19 18  1  0
  7  6  1  0
 34 18  1  0
  6  5  1  0
 10 11  2  0
  5  4  1  0
  4  2  1  0
 30 31  1  0
 25 26  1  0
 24 22  1  0
 26 29  1  6
 34 35  1  0
 18 17  1  0
 26 27  2  0
 37 36  1  0
 26 28  2  0
 36 35  1  0
 22 23  1  0
 37 17  1  0
  2  1  1  0
 22 21  1  0
  2  3  1  0
 32 31  1  0
  8  9  1  0
  9 10  1  0
 30 72  1  0
 30 73  1  0
 24 71  1  6
 22 69  1  1
 31 74  1  0
 31 75  1  0
 21 68  1  6
 20 66  1  0
 20 67  1  0
 19 64  1  0
 19 65  1  0
 34 79  1  1
 18 63  1  6
 36 82  1  0
 36 83  1  0
 35 80  1  0
 35 81  1  0
 17 62  1  1
 16 60  1  0
 16 61  1  0
 14 57  1  6
 15 58  1  0
 15 59  1  0
  7 54  1  6
 33 76  1  0
 33 77  1  0
 33 78  1  0
 38 84  1  0
 38 85  1  0
 38 86  1  0
  8 55  1  0
  8 56  1  0
  6 52  1  0
  6 53  1  0
  5 50  1  0
  5 51  1  0
  4 48  1  0
  4 49  1  0
  2 44  1  1
 23 70  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 45  1  0
  3 46  1  0
  3 47  1  0
M  CHG  4  13  -1  29  -1  39   1  40   1
M  END


  Mrv1652306192120163D          

 86 87  0  0  0  0            999 V2000
    6.5460    1.0217    3.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8459    1.8673    2.4048 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6458    1.8568    1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774    1.4509    2.1955 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1676    0.0224    1.6791 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6715   -0.2833    1.5022 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4153   -1.6979    0.9309 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5865   -2.7506    2.0535 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6646   -4.0466    1.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772   -5.2143    2.3736 S   0  0  1  0  0  6  0  0  0  0  0  0
    3.1075   -6.4345    1.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7826   -4.8160    2.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020   -5.1338    3.6664 O   0  5  0  0  0  1  0  0  0  0  0  0
    1.0314   -1.8736    0.2146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1698   -1.4444    1.0909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0326   -0.5042    0.2519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0829    0.0597   -0.8080 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7548    0.7388   -2.0229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6914    1.8673   -1.5794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2044    2.6390   -2.7830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9598    1.7584   -3.7941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4007    1.4072   -3.3647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0540    2.5910   -2.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1979    0.8264   -4.5603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1471   -0.1180   -4.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6617    0.4025   -3.7655 S   0  0  1  0  0  6  0  0  0  0  0  0
   -8.3058   -0.7514   -3.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4537    1.5365   -2.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1728    0.7616   -5.0843 O   0  5  0  0  0  1  0  0  0  0  0  0
   -4.3087    0.1030   -5.5785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1132   -0.5588   -4.9011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1600    0.4676   -4.2060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0858    0.9001   -5.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5030   -0.2414   -2.9529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5870   -1.4244   -3.3306 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0185   -2.1130   -2.1066 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8063   -1.1520   -1.1668 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1026   -0.7250   -1.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    7.8026   -3.0793 Na  0  3  0  0  0 15  0  0  0  0  0  0
   -7.1465   -6.6472   -5.4261 Na  0  3  0  0  0 15  0  0  0  0  0  0
    5.9698    1.0106    4.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6867   -0.0128    3.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5358    1.4332    3.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312    2.9030    2.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7876    0.8414    0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6389    2.2916    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1419    2.4476    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9121    2.1554    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8420    1.5674    3.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6144   -0.6903    2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717   -0.1034    0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688   -0.1678    2.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.4800    0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1874   -1.9218    0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422   -2.7188    2.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4978   -2.5470    2.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301   -2.9521    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415   -0.9337    2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529   -2.3171    1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   -1.0616   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682    0.2854    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    0.8270   -0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576    1.1985   -2.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5387    1.4715   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546    2.5577   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299    3.4714   -2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504    3.1075   -3.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0708    2.4033   -4.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3881    0.7004   -2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9991    2.3324   -2.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7241    1.6296   -5.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9462    0.8182   -6.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8880   -0.6570   -6.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5021   -1.2776   -4.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636   -1.1537   -5.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412    1.4377   -6.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    0.0419   -5.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3342    1.5614   -4.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316   -0.6623   -2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248   -1.0939   -3.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536   -2.1724   -3.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806   -2.9211   -2.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -2.6079   -1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073   -0.2361   -2.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7408   -1.5918   -2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819   -0.0100   -1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 21  1  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 15  1  0  0  0  0
 10 12  2  0  0  0  0
 30 24  1  0  0  0  0
 14  7  1  0  0  0  0
 10 13  1  1  0  0  0
 24 25  1  0  0  0  0
 32 34  1  0  0  0  0
 32 33  1  6  0  0  0
 21 20  1  0  0  0  0
 37 38  1  6  0  0  0
 20 19  1  0  0  0  0
  7  8  1  0  0  0  0
 19 18  1  0  0  0  0
  7  6  1  0  0  0  0
 34 18  1  0  0  0  0
  6  5  1  0  0  0  0
 10 11  2  0  0  0  0
  5  4  1  0  0  0  0
  4  2  1  0  0  0  0
 30 31  1  0  0  0  0
 25 26  1  0  0  0  0
 24 22  1  0  0  0  0
 26 29  1  6  0  0  0
 34 35  1  0  0  0  0
 18 17  1  0  0  0  0
 26 27  2  0  0  0  0
 37 36  1  0  0  0  0
 26 28  2  0  0  0  0
 36 35  1  0  0  0  0
 22 23  1  0  0  0  0
 37 17  1  0  0  0  0
  2  1  1  0  0  0  0
 22 21  1  0  0  0  0
  2  3  1  0  0  0  0
 32 31  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 24 71  1  6  0  0  0
 22 69  1  1  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 21 68  1  6  0  0  0
 20 66  1  0  0  0  0
 20 67  1  0  0  0  0
 19 64  1  0  0  0  0
 19 65  1  0  0  0  0
 34 79  1  1  0  0  0
 18 63  1  6  0  0  0
 36 82  1  0  0  0  0
 36 83  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
 17 62  1  1  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
 14 57  1  6  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
  7 54  1  6  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 38 84  1  0  0  0  0
 38 85  1  0  0  0  0
 38 86  1  0  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
  6 52  1  0  0  0  0
  6 53  1  0  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  2 44  1  1  0  0  0
 23 70  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
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
M  CHG  4  13  -1  29  -1  39   1  40   1
M  END
> <DATABASE_ID>
NP0026377

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].[Na+].[H]O[C@@]1([H])[C@]([H])(O[S]([O-])(=O)=O)C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]3([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])O[S]([O-])(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O9S2.2Na/c1-17(2)6-5-7-18(16-35-37(29,30)31)20-10-11-21-19-8-9-23-25(28)24(36-38(32,33)34)13-15-27(23,4)22(19)12-14-26(20,21)3;;/h17-25,28H,5-16H2,1-4H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/t18-,19-,20+,21+,22-,23+,24+,25+,26+,27+;;/m0../s1

> <INCHI_KEY>
DITDTXNJAGNUGU-ZMMZHEOUSA-L

> <FORMULA>
C27H46Na2O9S2

> <MOLECULAR_WEIGHT>
624.76

> <EXACT_MASS>
624.23786397

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
61.30470132737888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium (2R)-2-[(1S,2R,5R,6R,7S,10S,11R,14R,15S)-6-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-6-methylheptyl sulfate

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
2.8086587465525144

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-0.9050623145049954

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5721196262811379

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2931158673203322

> <JCHEM_POLAR_SURFACE_AREA>
153.09

> <JCHEM_REFRACTIVITY>
140.6429

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium (2R)-2-[(1S,2R,5R,6R,7S,10S,11R,14R,15S)-6-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-6-methylheptyl sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 87  0  0  0  0  0  0  0  0999 V2000
    6.5460    1.0217    3.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8459    1.8673    2.4048 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6458    1.8568    1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774    1.4509    2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1676    0.0224    1.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6715   -0.2833    1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153   -1.6979    0.9309 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5865   -2.7506    2.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646   -4.0466    1.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772   -5.2143    2.3736 S   0  0  1  0  0  6  0  0  0  0  0  0
    3.1075   -6.4345    1.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7826   -4.8160    2.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020   -5.1338    3.6664 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.0314   -1.8736    0.2146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1698   -1.4444    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326   -0.5042    0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829    0.0597   -0.8080 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7548    0.7388   -2.0229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6914    1.8673   -1.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2044    2.6390   -2.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598    1.7584   -3.7941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4007    1.4072   -3.3647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0540    2.5910   -2.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1979    0.8264   -4.5603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1471   -0.1180   -4.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6617    0.4025   -3.7655 S   0  0  1  0  0  6  0  0  0  0  0  0
   -8.3058   -0.7514   -3.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4537    1.5365   -2.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1728    0.7616   -5.0843 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.3087    0.1030   -5.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132   -0.5588   -4.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600    0.4676   -4.2060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0858    0.9001   -5.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5030   -0.2414   -2.9529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5870   -1.4244   -3.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0185   -2.1130   -2.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -1.1520   -1.1668 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1026   -0.7250   -1.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    7.8026   -3.0793 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -7.1465   -6.6472   -5.4261 Na  0  0  0  0  0 15  0  0  0  0  0  0
    5.9698    1.0106    4.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6867   -0.0128    3.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5358    1.4332    3.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312    2.9030    2.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7876    0.8414    0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6389    2.2916    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1419    2.4476    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9121    2.1554    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8420    1.5674    3.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6144   -0.6903    2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717   -0.1034    0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688   -0.1678    2.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.4800    0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1874   -1.9218    0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422   -2.7188    2.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4978   -2.5470    2.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301   -2.9521    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415   -0.9337    2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529   -2.3171    1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   -1.0616   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682    0.2854    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    0.8270   -0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576    1.1985   -2.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5387    1.4715   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546    2.5577   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299    3.4714   -2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504    3.1075   -3.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0708    2.4033   -4.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3881    0.7004   -2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9991    2.3324   -2.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7241    1.6296   -5.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9462    0.8182   -6.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8880   -0.6570   -6.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5021   -1.2776   -4.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636   -1.1537   -5.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412    1.4377   -6.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    0.0419   -5.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3342    1.5614   -4.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316   -0.6623   -2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248   -1.0939   -3.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536   -2.1724   -3.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806   -2.9211   -2.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -2.6079   -1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073   -0.2361   -2.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7408   -1.5918   -2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819   -0.0100   -1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 21  1  0
 17 16  1  0
 16 15  1  0
 14 37  1  0
 14 15  1  0
 10 12  2  0
 30 24  1  0
 14  7  1  0
 10 13  1  1
 24 25  1  0
 32 34  1  0
 32 33  1  6
 21 20  1  0
 37 38  1  6
 20 19  1  0
  7  8  1  0
 19 18  1  0
  7  6  1  0
 34 18  1  0
  6  5  1  0
 10 11  2  0
  5  4  1  0
  4  2  1  0
 30 31  1  0
 25 26  1  0
 24 22  1  0
 26 29  1  6
 34 35  1  0
 18 17  1  0
 26 27  2  0
 37 36  1  0
 26 28  2  0
 36 35  1  0
 22 23  1  0
 37 17  1  0
  2  1  1  0
 22 21  1  0
  2  3  1  0
 32 31  1  0
  8  9  1  0
  9 10  1  0
 30 72  1  0
 30 73  1  0
 24 71  1  6
 22 69  1  1
 31 74  1  0
 31 75  1  0
 21 68  1  6
 20 66  1  0
 20 67  1  0
 19 64  1  0
 19 65  1  0
 34 79  1  1
 18 63  1  6
 36 82  1  0
 36 83  1  0
 35 80  1  0
 35 81  1  0
 17 62  1  1
 16 60  1  0
 16 61  1  0
 14 57  1  6
 15 58  1  0
 15 59  1  0
  7 54  1  6
 33 76  1  0
 33 77  1  0
 33 78  1  0
 38 84  1  0
 38 85  1  0
 38 86  1  0
  8 55  1  0
  8 56  1  0
  6 52  1  0
  6 53  1  0
  5 50  1  0
  5 51  1  0
  4 48  1  0
  4 49  1  0
  2 44  1  1
 23 70  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 45  1  0
  3 46  1  0
  3 47  1  0
M  CHG  4  13  -1  29  -1  39   1  40   1
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       6.546   1.022   3.469  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.846   1.867   2.405  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.646   1.857   1.102  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.377   1.451   2.196  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.168   0.022   1.679  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.672  -0.283   1.502  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.415  -1.698   0.931  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.587  -2.751   2.054  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.665  -4.047   1.483  0.00  0.00           O+0
HETATM   10  S   UNK     0       3.377  -5.214   2.374  0.00  0.00           S+0
HETATM   11  O   UNK     0       3.107  -6.434   1.620  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.783  -4.816   2.401  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.702  -5.134   3.666  0.00  0.00           O-1
HETATM   14  C   UNK     0       1.031  -1.874   0.215  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.170  -1.444   1.091  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.033  -0.504   0.252  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.083   0.060  -0.808  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.755   0.739  -2.023  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.691   1.867  -1.579  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.204   2.639  -2.783  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.960   1.758  -3.794  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.401   1.407  -3.365  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.054   2.591  -2.890  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.198   0.826  -4.560  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.147  -0.118  -4.067  0.00  0.00           O+0
HETATM   26  S   UNK     0      -7.662   0.403  -3.765  0.00  0.00           S+0
HETATM   27  O   UNK     0      -8.306  -0.751  -3.151  0.00  0.00           O+0
HETATM   28  O   UNK     0      -7.454   1.537  -2.866  0.00  0.00           O+0
HETATM   29  O   UNK     0      -8.173   0.762  -5.084  0.00  0.00           O-1
HETATM   30  C   UNK     0      -4.309   0.103  -5.579  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.113  -0.559  -4.901  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.160   0.468  -4.206  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.086   0.900  -5.238  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.503  -0.241  -2.953  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.587  -1.424  -3.331  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.019  -2.113  -2.107  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.806  -1.152  -1.167  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.103  -0.725  -1.876  0.00  0.00           C+0
HETATM   39 Na   UNK     0       5.381   7.803  -3.079  0.00  0.00          Na+1
HETATM   40 Na   UNK     0      -7.146  -6.647  -5.426  0.00  0.00          Na+1
HETATM   41  H   UNK     0       5.970   1.011   4.400  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.687  -0.013   3.140  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.536   1.433   3.695  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.831   2.903   2.770  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.788   0.841   0.719  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.639   2.292   1.259  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.142   2.448   0.330  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.912   2.155   1.494  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.842   1.567   3.147  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.614  -0.690   2.378  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.672  -0.103   0.715  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.169  -0.168   2.470  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.255   0.480   0.843  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.187  -1.922   0.184  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.742  -2.719   2.751  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.498  -2.547   2.624  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.930  -2.952   0.030  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.142  -0.934   2.006  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.753  -2.317   1.406  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.864  -1.062  -0.192  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.468   0.285   0.873  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.530   0.827  -0.319  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.058   1.198  -2.601  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.539   1.472  -1.008  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.155   2.558  -0.918  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.830   3.471  -2.442  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.350   3.107  -3.289  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.071   2.403  -4.680  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.388   0.700  -2.527  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.999   2.332  -2.728  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.724   1.630  -5.092  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.946   0.818  -6.327  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.888  -0.657  -6.116  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.502  -1.278  -4.168  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.564  -1.154  -5.641  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.541   1.438  -6.078  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.562   0.042  -5.670  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.334   1.561  -4.798  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.332  -0.662  -2.366  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.225  -1.094  -3.985  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.154  -2.172  -3.897  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.681  -2.921  -2.444  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.794  -2.608  -1.559  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.907  -0.236  -2.835  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.741  -1.592  -2.080  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.682  -0.010  -1.287  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    4    1    3   44                                             
CONECT    3    2   45   46   47                                             
CONECT    4    5    2   48   49                                             
CONECT    5    6    4   50   51                                             
CONECT    6    7    5   52   53                                             
CONECT    7   14    8    6   54                                             
CONECT    8    7    9   55   56                                             
CONECT    9    8   10                                                       
CONECT   10   12   13   11    9                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14   37   15    7   57                                             
CONECT   15   16   14   58   59                                             
CONECT   16   17   15   60   61                                             
CONECT   17   16   18   37   62                                             
CONECT   18   19   34   17   63                                             
CONECT   19   20   18   64   65                                             
CONECT   20   21   19   66   67                                             
CONECT   21   32   20   22   68                                             
CONECT   22   24   23   21   69                                             
CONECT   23   22   70                                                       
CONECT   24   30   25   22   71                                             
CONECT   25   24   26                                                       
CONECT   26   25   29   27   28                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
CONECT   30   24   31   72   73                                             
CONECT   31   30   32   74   75                                             
CONECT   32   21   34   33   31                                             
CONECT   33   32   76   77   78                                             
CONECT   34   32   18   35   79                                             
CONECT   35   34   36   80   81                                             
CONECT   36   37   35   82   83                                             
CONECT   37   14   38   36   17                                             
CONECT   38   37   84   85   86                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    3                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    6                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   20                                                            
CONECT   68   21                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   33                                                            
CONECT   77   33                                                            
CONECT   78   33                                                            
CONECT   79   34                                                            
CONECT   80   35                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   36                                                            
CONECT   84   38                                                            
CONECT   85   38                                                            
CONECT   86   38                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  174    0
END

RDKit          3D

86 87  0  0  0  0  0  0  0  0999 V2000
    6.5460    1.0217    3.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8459    1.8673    2.4048 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6458    1.8568    1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774    1.4509    2.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1676    0.0224    1.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6715   -0.2833    1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153   -1.6979    0.9309 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5865   -2.7506    2.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646   -4.0466    1.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772   -5.2143    2.3736 S   0  0  1  0  0  6  0  0  0  0  0  0
    3.1075   -6.4345    1.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7826   -4.8160    2.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020   -5.1338    3.6664 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.0314   -1.8736    0.2146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1698   -1.4444    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326   -0.5042    0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829    0.0597   -0.8080 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7548    0.7388   -2.0229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6914    1.8673   -1.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2044    2.6390   -2.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4007    1.4072   -3.3647 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.1979    0.8264   -4.5603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1471   -0.1180   -4.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6617    0.4025   -3.7655 S   0  0  1  0  0  6  0  0  0  0  0  0
   -8.3058   -0.7514   -3.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4537    1.5365   -2.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0185   -2.1130   -2.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -1.1520   -1.1668 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1026   -0.7250   -1.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    7.8026   -3.0793 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -7.1465   -6.6472   -5.4261 Na  0  0  0  0  0 15  0  0  0  0  0  0
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    4.6144   -0.6903    2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2554    0.4800    0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1874   -1.9218    0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422   -2.7188    2.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4978   -2.5470    2.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301   -2.9521    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415   -0.9337    2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529   -2.3171    1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   -1.0616   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682    0.2854    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    0.8270   -0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576    1.1985   -2.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5387    1.4715   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546    2.5577   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299    3.4714   -2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504    3.1075   -3.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0708    2.4033   -4.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3881    0.7004   -2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9991    2.3324   -2.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7241    1.6296   -5.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9462    0.8182   -6.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8880   -0.6570   -6.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3316   -0.6623   -2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248   -1.0939   -3.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536   -2.1724   -3.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806   -2.9211   -2.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -2.6079   -1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6819   -0.0100   -1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 21  1  0
 17 16  1  0
 16 15  1  0
 14 37  1  0
 14 15  1  0
 10 12  2  0
 30 24  1  0
 14  7  1  0
 10 13  1  1
 24 25  1  0
 32 34  1  0
 32 33  1  6
 21 20  1  0
 37 38  1  6
 20 19  1  0
  7  8  1  0
 19 18  1  0
  7  6  1  0
 34 18  1  0
  6  5  1  0
 10 11  2  0
  5  4  1  0
  4  2  1  0
 30 31  1  0
 25 26  1  0
 24 22  1  0
 26 29  1  6
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 18 17  1  0
 26 27  2  0
 37 36  1  0
 26 28  2  0
 36 35  1  0
 22 23  1  0
 37 17  1  0
  2  1  1  0
 22 21  1  0
  2  3  1  0
 32 31  1  0
  8  9  1  0
  9 10  1  0
 30 72  1  0
 30 73  1  0
 24 71  1  6
 22 69  1  1
 31 74  1  0
 31 75  1  0
 21 68  1  6
 20 66  1  0
 20 67  1  0
 19 64  1  0
 19 65  1  0
 34 79  1  1
 18 63  1  6
 36 82  1  0
 36 83  1  0
 35 80  1  0
 35 81  1  0
 17 62  1  1
 16 60  1  0
 16 61  1  0
 14 57  1  6
 15 58  1  0
 15 59  1  0
  7 54  1  6
 33 76  1  0
 33 77  1  0
 33 78  1  0
 38 84  1  0
 38 85  1  0
 38 86  1  0
  8 55  1  0
  8 56  1  0
  6 52  1  0
  6 53  1  0
  5 50  1  0
  5 51  1  0
  4 48  1  0
  4 49  1  0
  2 44  1  1
 23 70  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 45  1  0
  3 46  1  0
  3 47  1  0
M  CHG  4  13  -1  29  -1  39   1  40   1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₆Na₂O₉S₂

Average Mass

624.7600 Da

Monoisotopic Mass

624.23786 Da

IUPAC Name

disodium (2R)-2-[(1S,2R,5R,6R,7S,10S,11R,14R,15S)-6-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-6-methylheptyl sulfate

Traditional Name

disodium (2R)-2-[(1S,2R,5R,6R,7S,10S,11R,14R,15S)-6-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-6-methylheptyl sulfate

CAS Registry Number

Not Available

SMILES

[Na+].[Na+].[H]O[C@@]1([H])[C@]([H])(O[S]([O-])(=O)=O)C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]3([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])O[S]([O-])(=O)=O)C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]21[H]

InChI Identifier

InChI=1S/C27H48O9S2.2Na/c1-17(2)6-5-7-18(16-35-37(29,30)31)20-10-11-21-19-8-9-23-25(28)24(36-38(32,33)34)13-15-27(23,4)22(19)12-14-26(20,21)3;;/h17-25,28H,5-16H2,1-4H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/t18-,19-,20+,21+,22-,23+,24+,25+,26+,27+;;/m0../s1

InChI Key

DITDTXNJAGNUGU-ZMMZHEOUSA-L

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Pteraster pulvillus	JEOL database	Ivanchina, N. V., et al, J. Nat. Prod. 66, 298 (2003)

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	1.85	ALOGPS
logP	2.81	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	153.09 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	140.64 m³·mol⁻¹	ChemAxon
Polarizability	61.3 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Ivanchina, N. V., et al. (2003). Ivanchina, N. V., et al, J. Nat. Prod. 66, 298 (2003). J. Nat. Prod..

Showing NP-Card for disodium salt (20R)-5alpha-cholestane-3alpha,4beta,21-triol 3,21-disulfat+ (NP0026377)

MOL for NP0026377 (disodium salt (20R)-5alpha-cholestane-3alpha,4beta,21-triol 3,21-disulfat+)

3D MOL for NP0026377 (disodium salt (20R)-5alpha-cholestane-3alpha,4beta,21-triol 3,21-disulfat+)

3D SDF for NP0026377 (disodium salt (20R)-5alpha-cholestane-3alpha,4beta,21-triol 3,21-disulfat+)

3D-SDF for NP0026377 (disodium salt (20R)-5alpha-cholestane-3alpha,4beta,21-triol 3,21-disulfat+)

PDB for NP0026377 (disodium salt (20R)-5alpha-cholestane-3alpha,4beta,21-triol 3,21-disulfat+)

3D PDB for NP0026377 (disodium salt (20R)-5alpha-cholestane-3alpha,4beta,21-triol 3,21-disulfat+)

SMILES for NP0026377 (disodium salt (20R)-5alpha-cholestane-3alpha,4beta,21-triol 3,21-disulfat+)

INCHI for NP0026377 (disodium salt (20R)-5alpha-cholestane-3alpha,4beta,21-triol 3,21-disulfat+)

Structure for NP0026377 (disodium salt (20R)-5alpha-cholestane-3alpha,4beta,21-triol 3,21-disulfat+)

3D Structure for NP0026377 (disodium salt (20R)-5alpha-cholestane-3alpha,4beta,21-triol 3,21-disulfat+)