NP-MRD: Showing NP-Card for [(1s,2s,4ar,4bs,6as,11as,11br,13ar)-2-hydroxy-1,4a,6a,11b-tetramethyl-10-(sulfooxy)-1-{2-[(1s)-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl}-2h,3h,4h,4bh,5h,6h,11h,11ah,12h,13h,13ah-indeno[2,1-a]phenanthren-7-yl]oxidanesulfonic acid (NP0242083)

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Record Information

Version

2.0

Created at

2022-09-07 02:18:22 UTC

Updated at

2022-09-07 02:18:22 UTC

NP-MRD ID

NP0242083

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1s,2s,4ar,4bs,6as,11as,11br,13ar)-2-hydroxy-1,4a,6a,11b-tetramethyl-10-(sulfooxy)-1-{2-[(1s)-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl}-2h,3h,4h,4bh,5h,6h,11h,11ah,12h,13h,13ah-indeno[2,1-a]phenanthren-7-yl]oxidanesulfonic acid

Description

Adociasulfate 1 belongs to the class of organic compounds known as steroids and steroid derivatives. Steroids and steroid derivatives are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred. [(1s,2s,4ar,4bs,6as,11as,11br,13ar)-2-hydroxy-1,4a,6a,11b-tetramethyl-10-(sulfooxy)-1-{2-[(1s)-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl}-2h,3h,4h,4bh,5h,6h,11h,11ah,12h,13h,13ah-indeno[2,1-a]phenanthren-7-yl]oxidanesulfonic acid was first documented in 2006 (PMID: 16872132). Based on a literature review very few articles have been published on Adociasulfate 1.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072204182D          

 47 52  0  0  1  0            999 V2000
    4.5199   -6.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -6.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996   -8.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992   -8.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725   -7.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307   -7.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0880   -6.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1460   -6.7742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9192   -5.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189   -5.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921   -4.9876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1503   -5.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4077   -4.3198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5871   -4.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438   -3.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644   -3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0488   -4.1486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3849   -3.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8693   -4.0630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2055   -3.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -3.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5104   -3.8918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9235   -3.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3308   -3.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9444   -3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7734   -2.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3870   -2.0684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0005   -1.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9385   -2.6819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8354   -1.4549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7288   -3.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8997   -4.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2862   -5.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4571   -5.8484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8435   -6.3999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3951   -7.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2300   -6.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2920   -5.7864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5017   -4.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -5.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1743   -4.6452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3537   -4.7308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8381   -5.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0176   -5.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970   -5.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126   -4.9020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 34 40  2  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  1  0  0  0
 23 42  1  0  0  0  0
 42 43  1  0  0  0  0
 20 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 46  1  1  0  0  0
 12 47  1  0  0  0  0
 18 47  1  0  0  0  0
M  END

     RDKit          3D

101106  0  0  0  0  0  0  0  0999 V2000
   -4.1245   -2.7379    1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2065   -1.8073    0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3244   -1.8059    1.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3904   -0.8408    1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7206   -1.1402   -0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4889   -1.1452   -0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1984   -0.8497   -0.2035 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.1760    2.4953   -1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0556    1.8580    0.0049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1166    2.8944    1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974    1.4062   -0.0028 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4996    2.4723   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872    1.8143   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148    0.9363    0.2781 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9200    1.6918    1.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3613   -0.0268   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4183    0.0037   -1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7309    1.1137   -1.7848 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7929    2.3470   -1.3015 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.4550    2.0516    0.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8584    2.5925   -2.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9232    3.7694   -1.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2293   -1.1310   -1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0013   -2.2848   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9375   -2.3077    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6594   -4.6266    0.5377 S   0  0  0  0  0  6  0  0  0  0  0  0
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    3.9392   -1.0147    1.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2253   -0.0272    0.6568 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.0369    1.2195    2.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778   -0.6033    1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4484   -0.1064    1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0310    0.1755    1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3711   -0.0697   -0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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 28 31  1  0
 28 29  2  0
 28 30  2  0
 26 25  2  0
 42 43  1  0
 43 44  1  1
 43 45  1  0
 45 46  1  0
 46 47  1  0
  9  2  1  0
 47 12  1  0
 47 18  1  0
 43 20  1  0
 25 23  1  0
 25 40  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  7 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  1
 10 63  1  0
 10 64  1  0
 11 65  1  0
 11 66  1  0
 13 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  6
 15 71  1  0
 16 72  1  0
 16 73  1  0
 17 74  1  0
 17 75  1  0
 19 76  1  0
 19 77  1  0
 19 78  1  0
 20 79  1  6
 21 80  1  0
 21 81  1  0
 22 82  1  0
 22 83  1  0
 24 84  1  0
 24 85  1  0
 24 86  1  0
 42 93  1  6
 41 91  1  0
 41 92  1  0
 39 90  1  0
 33 89  1  0
 32 88  1  0
 31 87  1  0
 44 94  1  0
 44 95  1  0
 44 96  1  0
 45 97  1  0
 45 98  1  0
 46 99  1  0
 46100  1  0
 47101  1  6
M  END


  Mrv1652309072204182D          

 47 52  0  0  1  0            999 V2000
    4.5199   -6.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -6.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996   -8.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992   -8.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725   -7.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307   -7.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0880   -6.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1460   -6.7742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9192   -5.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189   -5.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921   -4.9876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1503   -5.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4077   -4.3198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5871   -4.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438   -3.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644   -3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0488   -4.1486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3849   -3.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8693   -4.0630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2055   -3.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -3.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5104   -3.8918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9235   -3.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3308   -3.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9444   -3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7734   -2.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3870   -2.0684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0005   -1.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9385   -2.6819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8354   -1.4549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7288   -3.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8997   -4.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2862   -5.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4571   -5.8484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8435   -6.3999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3951   -7.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2300   -6.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2920   -5.7864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5017   -4.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -5.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1743   -4.6452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3537   -4.7308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8381   -5.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0176   -5.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970   -5.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126   -4.9020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 34 40  2  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  1  0  0  0
 23 42  1  0  0  0  0
 42 43  1  0  0  0  0
 20 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 46  1  1  0  0  0
 12 47  1  0  0  0  0
 18 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0242083

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CCCC(C)(C)[C@@H]1CC[C@]1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC5=C(OS(O)(=O)=O)C=CC(OS(O)(=O)=O)=C45)[C@]3(C)CC[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O9S2/c1-22-9-8-16-32(2,3)24(22)12-17-35(6)28-13-18-34(5)27(33(28,4)20-15-30(35)37)14-19-36(7)29(34)21-23-25(44-46(38,39)40)10-11-26(31(23)36)45-47(41,42)43/h9-11,24,27-30,37H,8,12-21H2,1-7H3,(H,38,39,40)(H,41,42,43)/t24-,27-,28-,29+,30+,33-,34-,35+,36+/m1/s1

> <INCHI_KEY>
XZKHQDQDFHRSSI-YUSBHCCRSA-N

> <FORMULA>
C36H54O9S2

> <MOLECULAR_WEIGHT>
694.94

> <EXACT_MASS>
694.320925667

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
76.32144895347156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2S,10S,13S,14R,17S,18S,19R)-17-hydroxy-1,10,14,18-tetramethyl-5-(sulfooxy)-18-{2-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl}pentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosa-4,6,8-trien-8-yl]oxidanesulfonic acid

> <JCHEM_LOGP>
3.9061975466874768

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.6871181227779974

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3310494897695655

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6396867290797402

> <JCHEM_POLAR_SURFACE_AREA>
147.42999999999998

> <JCHEM_REFRACTIVITY>
181.11479999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,10S,13S,14R,17S,18S,19R)-17-hydroxy-1,10,14,18-tetramethyl-5-(sulfooxy)-18-{2-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl}pentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosa-4,6,8-trien-8-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       8.437 -11.912   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.367 -13.019   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.790 -14.500   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.719 -15.607   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.225 -15.233   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.802 -13.752   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.417 -14.426   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.898 -12.506   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.873 -12.645   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.449 -11.165   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.955 -10.791   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.532  -9.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.147  -9.984   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.628  -8.064   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.096  -8.223   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.255  -6.657   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.787  -6.497   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.691  -7.744   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.319  -6.338   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.223  -7.584   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.850  -6.178   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.382  -6.018   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.286  -7.265   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.057  -5.932   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.818  -7.427   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.963  -6.397   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.644  -4.891   0.000  0.00  0.00           O+0
HETATM   28  S   UNK     0      13.789  -3.861   0.000  0.00  0.00           S+0
HETATM   29  O   UNK     0      14.934  -2.831   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      14.819  -5.006   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      12.759  -2.716   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      14.427  -6.874   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.746  -8.381   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.601  -9.410   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.920 -10.917   0.000  0.00  0.00           O+0
HETATM   36  S   UNK     0      12.775 -11.947   0.000  0.00  0.00           S+0
HETATM   37  O   UNK     0      13.804 -13.092   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      11.629 -12.976   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      11.745 -10.801   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      12.137  -8.933   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.802  -9.702   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.659  -8.671   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.127  -8.831   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.031 -10.077   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.500 -10.237   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.968 -10.397   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.064  -9.150   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6    2   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   47                                             
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   47                                             
CONECT   19   18                                                            
CONECT   20   18   21   43                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   42                                             
CONECT   24   23                                                            
CONECT   25   23   26   40                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   26   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36                                                            
CONECT   40   34   25   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   23   43                                                  
CONECT   43   42   20   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   12   18                                                  
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Value	Source
Adociasulfuric acid 1	Generator
Adociasulphate 1	Generator
Adociasulphuric acid 1	Generator

Chemical Formula

C₃₆H₅₄O₉S₂

Average Mass

694.9400 Da

Monoisotopic Mass

694.32093 Da

IUPAC Name

[(1R,2S,10S,13S,14R,17S,18S,19R)-17-hydroxy-1,10,14,18-tetramethyl-5-(sulfooxy)-18-{2-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl}pentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosa-4,6,8-trien-8-yl]oxidanesulfonic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1=CCCC(C)(C)[C@@H]1CC[C@]1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC5=C(OS(O)(=O)=O)C=CC(OS(O)(=O)=O)=C45)[C@]3(C)CC[C@@H]12

InChI Identifier

InChI=1S/C36H54O9S2/c1-22-9-8-16-32(2,3)24(22)12-17-35(6)28-13-18-34(5)27(33(28,4)20-15-30(35)37)14-19-36(7)29(34)21-23-25(44-46(38,39)40)10-11-26(31(23)36)45-47(41,42)43/h9-11,24,27-30,37H,8,12-21H2,1-7H3,(H,38,39,40)(H,41,42,43)/t24-,27-,28-,29+,30+,33-,34-,35+,36+/m1/s1

InChI Key

XZKHQDQDFHRSSI-YUSBHCCRSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroids and steroid derivatives. Steroids and steroid derivatives are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Not Available

Direct Parent

Steroids and steroid derivatives

Alternative Parents

Substituents

Steroid
Cyclofarsesane sesquiterpenoid
Sesquiterpenoid
Fluorene
Arylsulfate
Indane
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.91	ChemAxon
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-0.64	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	147.43 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	181.11 m³·mol⁻¹	ChemAxon
Polarizability	76.32 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8684275

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10508874

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

West LM, Faulkner DJ: Hexaprenoid hydroquinones from the sponge Haliclona (aka Adocia) sp. J Nat Prod. 2006 Jul;69(7):1001-4. doi: 10.1021/np050459c. [PubMed:16872132 ]
LOTUS database [Link]

Showing NP-Card for [(1s,2s,4ar,4bs,6as,11as,11br,13ar)-2-hydroxy-1,4a,6a,11b-tetramethyl-10-(sulfooxy)-1-{2-[(1s)-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl}-2h,3h,4h,4bh,5h,6h,11h,11ah,12h,13h,13ah-indeno[2,1-a]phenanthren-7-yl]oxidanesulfonic acid (NP0242083)

MOL for NP0242083 ([(1s,2s,4ar,4bs,6as,11as,11br,13ar)-2-hydroxy-1,4a,6a,11b-tetramethyl-10-(sulfooxy)-1-{2-[(1s)-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl}-2h,3h,4h,4bh,5h,6h,11h,11ah,12h,13h,13ah-indeno[2,1-a]phenanthren-7-yl]oxidanesulfonic acid)

3D MOL for NP0242083 ([(1s,2s,4ar,4bs,6as,11as,11br,13ar)-2-hydroxy-1,4a,6a,11b-tetramethyl-10-(sulfooxy)-1-{2-[(1s)-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl}-2h,3h,4h,4bh,5h,6h,11h,11ah,12h,13h,13ah-indeno[2,1-a]phenanthren-7-yl]oxidanesulfonic acid)

3D SDF for NP0242083 ([(1s,2s,4ar,4bs,6as,11as,11br,13ar)-2-hydroxy-1,4a,6a,11b-tetramethyl-10-(sulfooxy)-1-{2-[(1s)-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl}-2h,3h,4h,4bh,5h,6h,11h,11ah,12h,13h,13ah-indeno[2,1-a]phenanthren-7-yl]oxidanesulfonic acid)

3D-SDF for NP0242083 ([(1s,2s,4ar,4bs,6as,11as,11br,13ar)-2-hydroxy-1,4a,6a,11b-tetramethyl-10-(sulfooxy)-1-{2-[(1s)-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl}-2h,3h,4h,4bh,5h,6h,11h,11ah,12h,13h,13ah-indeno[2,1-a]phenanthren-7-yl]oxidanesulfonic acid)

PDB for NP0242083 ([(1s,2s,4ar,4bs,6as,11as,11br,13ar)-2-hydroxy-1,4a,6a,11b-tetramethyl-10-(sulfooxy)-1-{2-[(1s)-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl}-2h,3h,4h,4bh,5h,6h,11h,11ah,12h,13h,13ah-indeno[2,1-a]phenanthren-7-yl]oxidanesulfonic acid)

3D PDB for NP0242083 ([(1s,2s,4ar,4bs,6as,11as,11br,13ar)-2-hydroxy-1,4a,6a,11b-tetramethyl-10-(sulfooxy)-1-{2-[(1s)-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl}-2h,3h,4h,4bh,5h,6h,11h,11ah,12h,13h,13ah-indeno[2,1-a]phenanthren-7-yl]oxidanesulfonic acid)

SMILES for NP0242083 ([(1s,2s,4ar,4bs,6as,11as,11br,13ar)-2-hydroxy-1,4a,6a,11b-tetramethyl-10-(sulfooxy)-1-{2-[(1s)-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl}-2h,3h,4h,4bh,5h,6h,11h,11ah,12h,13h,13ah-indeno[2,1-a]phenanthren-7-yl]oxidanesulfonic acid)

INCHI for NP0242083 ([(1s,2s,4ar,4bs,6as,11as,11br,13ar)-2-hydroxy-1,4a,6a,11b-tetramethyl-10-(sulfooxy)-1-{2-[(1s)-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl}-2h,3h,4h,4bh,5h,6h,11h,11ah,12h,13h,13ah-indeno[2,1-a]phenanthren-7-yl]oxidanesulfonic acid)

Structure for NP0242083 ([(1s,2s,4ar,4bs,6as,11as,11br,13ar)-2-hydroxy-1,4a,6a,11b-tetramethyl-10-(sulfooxy)-1-{2-[(1s)-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl}-2h,3h,4h,4bh,5h,6h,11h,11ah,12h,13h,13ah-indeno[2,1-a]phenanthren-7-yl]oxidanesulfonic acid)

3D Structure for NP0242083 ([(1s,2s,4ar,4bs,6as,11as,11br,13ar)-2-hydroxy-1,4a,6a,11b-tetramethyl-10-(sulfooxy)-1-{2-[(1s)-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl}-2h,3h,4h,4bh,5h,6h,11h,11ah,12h,13h,13ah-indeno[2,1-a]phenanthren-7-yl]oxidanesulfonic acid)