NP-MRD: Showing NP-Card for adociasulfate 12 (NP0032283)

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Record Information

Version

2.0

Created at

2021-06-19 23:07:32 UTC

Updated at

2021-06-30 00:01:22 UTC

NP-MRD ID

NP0032283

Secondary Accession Numbers

None

Natural Product Identification

Common Name

adociasulfate 12

Provided By

JEOL Database JEOL Logo

Description

(3-{[(1S,4aS,5R,8aS)-5-{2-[(1R,2R,4aS)-1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]ethyl}-2,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl)oxidanesulfonic acid belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. adociasulfate 12 is found in Haliclona (aka Adocia) sp. adociasulfate 12 was first documented in 2006 (West, L. M., et al.). Based on a literature review very few articles have been published on (3-{[(1S,4aS,5R,8aS)-5-{2-[(1R,2R,4aS)-1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]ethyl}-2,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl)oxidanesulfonic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101073D          

100104  0  0  0  0            999 V2000
    0.3030    1.0481    4.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964    0.5497    3.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4194    0.9219    2.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811    0.4358    1.4063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3896   -0.7928    0.7782 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1711   -0.6279    0.7673 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5929    0.5843   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515   -1.9143    0.1939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0665   -2.8478   -0.5884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0528   -2.0722   -1.4408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0586   -1.2605   -0.5873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2436   -2.1957   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417   -0.0751   -1.4307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1630   -0.4388   -2.8397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8870    0.7233   -3.6039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2400    0.9813   -2.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001    1.9937   -3.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3601    3.2000   -3.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844    4.4695   -3.3850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4865    4.3619   -4.4385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7034    3.0376   -4.3409 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3894    3.0310   -5.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279    2.9599   -2.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    1.8219   -4.4726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0774    1.4668   -5.9189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9527    0.2143   -5.9799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2108    0.3183   -5.0956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0232   -0.9760   -5.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720   -0.4286    2.2726 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2030   -0.0997    2.3233 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9635   -0.5989    3.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862   -1.9569    3.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5794   -2.4418    5.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057   -3.7577    5.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031   -4.3404    5.9789 S   0  0  1  0  0  6  0  0  0  0  0  0
    1.0874   -4.2884    4.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916   -5.5672    6.6874 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631   -3.2406    7.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174   -1.6063    5.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5352   -0.2637    5.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039    0.2463    4.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9138    1.5530    3.8866 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1345    2.7647    4.9518 S   0  0  2  0  0  6  0  0  0  0  0  0
    5.5502    2.8772    5.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515    2.6717    6.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800    4.0678    4.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358    1.7403    4.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    0.2128    5.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712    1.5888    4.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081    1.6175    3.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200    0.1796    1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111    1.2835    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   -1.6156    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808    0.6997   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671    0.4685   -1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    1.5286    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006   -2.5127    0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6903   -1.6314   -0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -3.4991   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006   -3.5094    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -1.4088   -2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844   -2.7722   -2.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0187   -1.6514    0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9138   -3.0283    0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7149   -2.6419   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8736    0.6950   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619    0.3802   -0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8605   -1.2781   -2.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3272   -0.8128   -3.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1041    1.4024   -1.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8708    1.6760   -3.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8112    0.0563   -2.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892    3.3306   -2.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730    5.2712   -3.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576    4.7618   -2.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108    5.2211   -4.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413    4.4473   -5.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182    2.0716   -5.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252    3.2187   -6.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1337    3.8146   -5.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6548    3.8443   -2.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6831    2.0823   -2.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623    2.8863   -2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545    0.9561   -4.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6058    2.3035   -6.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854    1.2680   -6.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -0.6591   -5.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500    0.0486   -7.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8268    1.1227   -5.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9768   -0.9251   -4.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4706   -1.8492   -4.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2588   -1.1529   -6.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081   -1.3929    2.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311    0.9823    2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223   -0.5534    1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937   -2.6445    3.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807   -2.5259    6.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9883   -1.9945    6.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2203    0.3570    5.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933    4.3364    3.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
 15 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 17  1  0  0  0  0
 29 30  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  6  0  0  0
  9  8  1  0  0  0  0
  2  1  1  0  0  0  0
 10 11  1  0  0  0  0
 24 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 30 31  1  0  0  0  0
 21 22  1  6  0  0  0
 11  5  1  0  0  0  0
 21 23  1  0  0  0  0
 31 32  2  0  0  0  0
 24 84  1  1  0  0  0
  6  8  1  0  0  0  0
  5 53  1  1  0  0  0
 32 33  1  0  0  0  0
 11 12  1  0  0  0  0
  6 29  1  0  0  0  0
 41 42  1  0  0  0  0
 33 39  2  0  0  0  0
 33 34  1  0  0  0  0
  5  4  1  0  0  0  0
 15 16  1  1  0  0  0
 39 40  1  0  0  0  0
 35 34  1  6  0  0  0
  4  3  1  0  0  0  0
 35 38  1  0  0  0  0
 40 41  2  0  0  0  0
 43 42  1  6  0  0  0
 41 31  1  0  0  0  0
 43 46  1  0  0  0  0
  3  2  2  0  0  0  0
 43 44  2  0  0  0  0
 13 14  1  0  0  0  0
 43 45  2  0  0  0  0
  2 29  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  2  0  0  0  0
 17 18  2  0  0  0  0
 15 17  1  0  0  0  0
 27 28  1  0  0  0  0
 15 14  1  0  0  0  0
  9 59  1  0  0  0  0
  9 60  1  0  0  0  0
 10 61  1  0  0  0  0
 10 62  1  0  0  0  0
  8 57  1  0  0  0  0
  8 58  1  0  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
  3 50  1  0  0  0  0
 29 93  1  1  0  0  0
  7 54  1  0  0  0  0
  7 55  1  0  0  0  0
  7 56  1  0  0  0  0
 30 94  1  0  0  0  0
 30 95  1  0  0  0  0
 13 66  1  0  0  0  0
 13 67  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
 32 96  1  0  0  0  0
 39 98  1  0  0  0  0
 40 99  1  0  0  0  0
 14 68  1  0  0  0  0
 14 69  1  0  0  0  0
 25 85  1  0  0  0  0
 25 86  1  0  0  0  0
 26 87  1  0  0  0  0
 26 88  1  0  0  0  0
 27 89  1  6  0  0  0
 18 73  1  0  0  0  0
 19 74  1  0  0  0  0
 19 75  1  0  0  0  0
 20 76  1  0  0  0  0
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 22 78  1  0  0  0  0
 22 79  1  0  0  0  0
 22 80  1  0  0  0  0
 23 81  1  0  0  0  0
 23 82  1  0  0  0  0
 23 83  1  0  0  0  0
 12 63  1  0  0  0  0
 12 64  1  0  0  0  0
 12 65  1  0  0  0  0
 16 70  1  0  0  0  0
 16 71  1  0  0  0  0
 16 72  1  0  0  0  0
 38 97  1  0  0  0  0
 46100  1  0  0  0  0
 28 90  1  0  0  0  0
 28 91  1  0  0  0  0
 28 92  1  0  0  0  0
M  END

     RDKit          3D

100104  0  0  0  0  0  0  0  0999 V2000
    0.3030    1.0481    4.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964    0.5497    3.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4194    0.9219    2.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811    0.4358    1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896   -0.7928    0.7782 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1711   -0.6279    0.7673 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5929    0.5843   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515   -1.9143    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665   -2.8478   -0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0528   -2.0722   -1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0586   -1.2605   -0.5873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2436   -2.1957   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417   -0.0751   -1.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1630   -0.4388   -2.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8870    0.7233   -3.6039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2400    0.9813   -2.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001    1.9937   -3.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3601    3.2000   -3.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844    4.4695   -3.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865    4.3619   -4.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034    3.0376   -4.3409 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3894    3.0310   -5.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279    2.9599   -2.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    1.8219   -4.4726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0774    1.4668   -5.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527    0.2143   -5.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2108    0.3183   -5.0956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0232   -0.9760   -5.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720   -0.4286    2.2726 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2030   -0.0997    2.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635   -0.5989    3.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862   -1.9569    3.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5794   -2.4418    5.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057   -3.7577    5.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031   -4.3404    5.9789 S   0  0  1  0  0  6  0  0  0  0  0  0
    1.0874   -4.2884    4.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916   -5.5672    6.6874 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631   -3.2406    7.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202101073D          

100104  0  0  0  0            999 V2000
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 30 31  1  0  0  0  0
 21 22  1  6  0  0  0
 11  5  1  0  0  0  0
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 31 32  2  0  0  0  0
 24 84  1  1  0  0  0
  6  8  1  0  0  0  0
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 32 33  1  0  0  0  0
 11 12  1  0  0  0  0
  6 29  1  0  0  0  0
 41 42  1  0  0  0  0
 33 39  2  0  0  0  0
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  5  4  1  0  0  0  0
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  4  3  1  0  0  0  0
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 41 31  1  0  0  0  0
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  3  2  2  0  0  0  0
 43 44  2  0  0  0  0
 13 14  1  0  0  0  0
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  2 29  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  2  0  0  0  0
 17 18  2  0  0  0  0
 15 17  1  0  0  0  0
 27 28  1  0  0  0  0
 15 14  1  0  0  0  0
  9 59  1  0  0  0  0
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 10 62  1  0  0  0  0
  8 57  1  0  0  0  0
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  3 50  1  0  0  0  0
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 46100  1  0  0  0  0
 28 90  1  0  0  0  0
 28 91  1  0  0  0  0
 28 92  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032283

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[S](=O)(=O)OC1=C([H])C([H])=C(O[S](=O)(=O)O[H])C(=C1[H])C([H])([H])[C@@]1([H])C(=C([H])C([H])([H])[C@@]2([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]3(C4=C([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O8S2/c1-24-11-16-32-34(5,20-21-35(6)25(2)12-14-28-29(35)10-8-17-33(28,3)4)18-9-19-36(32,7)30(24)23-26-22-27(43-45(37,38)39)13-15-31(26)44-46(40,41)42/h10-11,13,15,22,25,28,30,32H,8-9,12,14,16-21,23H2,1-7H3,(H,37,38,39)(H,40,41,42)/t25-,28-,30+,32+,34-,35-,36-/m1/s1

> <INCHI_KEY>
RODFQTBQHNRZDA-XTEWAVSJSA-N

> <FORMULA>
C36H54O8S2

> <MOLECULAR_WEIGHT>
678.94

> <EXACT_MASS>
678.326011047

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
73.62132373800026

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-{[(1S,4aS,5R,8aS)-5-{2-[(1R,2R,4aS)-1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]ethyl}-2,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
9.001756714333334

> <ALOGPS_LOGS>
-7.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.6757679409879174

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3526243506334774

> <JCHEM_POLAR_SURFACE_AREA>
127.2

> <JCHEM_REFRACTIVITY>
181.9372

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.67e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-{[(1S,4aS,5R,8aS)-5-{2-[(1R,2R,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl}-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

100104  0  0  0  0  0  0  0  0999 V2000
    0.3030    1.0481    4.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964    0.5497    3.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4194    0.9219    2.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811    0.4358    1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896   -0.7928    0.7782 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1711   -0.6279    0.7673 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5929    0.5843   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515   -1.9143    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665   -2.8478   -0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0528   -2.0722   -1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0586   -1.2605   -0.5873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2436   -2.1957   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417   -0.0751   -1.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1630   -0.4388   -2.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8870    0.7233   -3.6039 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.3601    3.2000   -3.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3894    3.0310   -5.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279    2.9599   -2.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0774    1.4668   -5.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9138    1.5530    3.8866 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7800    4.0678    4.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  1  0
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 46100  1  0
 28 90  1  0
 28 91  1  0
 28 92  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.303   1.048   4.402  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.196   0.550   3.073  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.419   0.922   2.656  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.081   0.436   1.406  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.390  -0.793   0.778  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.171  -0.628   0.767  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.593   0.584  -0.102  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.852  -1.914   0.194  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.067  -2.848  -0.588  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.053  -2.072  -1.441  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.059  -1.260  -0.587  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.244  -2.196  -0.210  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.642  -0.075  -1.431  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.163  -0.439  -2.840  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.887   0.723  -3.604  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.240   0.981  -2.881  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.000   1.994  -3.689  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.360   3.200  -3.203  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.584   4.470  -3.385  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.486   4.362  -4.439  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.703   3.038  -4.341  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.389   3.031  -5.429  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.028   2.960  -2.978  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.691   1.822  -4.473  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.077   1.467  -5.919  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.953   0.214  -5.980  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.211   0.318  -5.096  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.023  -0.976  -5.250  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.672  -0.429   2.273  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.203  -0.100   2.323  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.963  -0.599   3.544  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.886  -1.957   3.900  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.579  -2.442   5.008  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.506  -3.758   5.373  0.00  0.00           O+0
HETATM   35  S   UNK     0       2.103  -4.340   5.979  0.00  0.00           S+0
HETATM   36  O   UNK     0       1.087  -4.288   4.948  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.392  -5.567   6.687  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.663  -3.241   7.077  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.417  -1.606   5.735  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.535  -0.264   5.377  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.804   0.246   4.296  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.914   1.553   3.887  0.00  0.00           O+0
HETATM   43  S   UNK     0       4.135   2.765   4.952  0.00  0.00           S+0
HETATM   44  O   UNK     0       5.550   2.877   5.231  0.00  0.00           O+0
HETATM   45  O   UNK     0       3.151   2.672   6.008  0.00  0.00           O+0
HETATM   46  O   UNK     0       3.780   4.068   4.071  0.00  0.00           O+0
HETATM   47  H   UNK     0       1.136   1.740   4.261  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.620   0.213   5.034  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.471   1.589   4.958  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.008   1.617   3.252  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.120   0.180   1.645  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.111   1.284   0.714  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.563  -1.616   1.492  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.681   0.700  -0.144  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.267   0.469  -1.137  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.188   1.529   0.273  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.301  -2.513   0.996  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.690  -1.631  -0.456  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.544  -3.499  -1.225  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.601  -3.509   0.104  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.486  -1.409  -2.105  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.584  -2.772  -2.098  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.019  -1.651   0.341  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.914  -3.028   0.422  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.715  -2.642  -1.091  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.874   0.695  -1.541  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.462   0.380  -0.866  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.861  -1.278  -2.752  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.327  -0.813  -3.438  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.104   1.402  -1.879  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.871   1.676  -3.448  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.811   0.056  -2.749  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.289   3.331  -2.657  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.273   5.271  -3.677  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.158   4.762  -2.418  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.811   5.221  -4.340  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.941   4.447  -5.434  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.918   2.072  -5.452  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.025   3.219  -6.425  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.134   3.815  -5.244  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.655   3.844  -2.816  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.683   2.082  -2.941  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.662   2.886  -2.132  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.155   0.956  -4.063  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.606   2.304  -6.393  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.185   1.268  -6.522  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.356  -0.659  -5.691  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.250   0.049  -7.023  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.827   1.123  -5.526  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.977  -0.925  -4.718  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.471  -1.849  -4.890  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.259  -1.153  -6.305  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.508  -1.393   2.774  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.331   0.982   2.200  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.722  -0.553   1.470  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.294  -2.644   3.300  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.181  -2.526   6.614  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.988  -1.994   6.576  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.220   0.357   5.949  0.00  0.00           H+0
HETATM  100  H   UNK     0       4.593   4.336   3.598  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3   29                                                  
CONECT    3    4    2   50                                                  
CONECT    4    5    3   51   52                                             
CONECT    5    6   11   53    4                                             
CONECT    6    5    7    8   29                                             
CONECT    7    6   54   55   56                                             
CONECT    8    9    6   57   58                                             
CONECT    9   10    8   59   60                                             
CONECT   10    9   11   61   62                                             
CONECT   11   13   10    5   12                                             
CONECT   12   11   63   64   65                                             
CONECT   13   11   14   66   67                                             
CONECT   14   13   15   68   69                                             
CONECT   15   27   16   17   14                                             
CONECT   16   15   70   71   72                                             
CONECT   17   24   18   15                                                  
CONECT   18   19   17   73                                                  
CONECT   19   18   20   74   75                                             
CONECT   20   19   21   76   77                                             
CONECT   21   24   20   22   23                                             
CONECT   22   21   78   79   80                                             
CONECT   23   21   81   82   83                                             
CONECT   24   25   17   21   84                                             
CONECT   25   24   26   85   86                                             
CONECT   26   25   27   87   88                                             
CONECT   27   15   26   28   89                                             
CONECT   28   27   90   91   92                                             
CONECT   29   30    6    2   93                                             
CONECT   30   29   31   94   95                                             
CONECT   31   30   32   41                                                  
CONECT   32   31   33   96                                                  
CONECT   33   32   39   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   38   36   37                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   97                                                       
CONECT   39   33   40   98                                                  
CONECT   40   39   41   99                                                  
CONECT   41   42   40   31                                                  
CONECT   42   41   43                                                       
CONECT   43   42   46   44   45                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43  100                                                       
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    7                                                            
CONECT   55    7                                                            
CONECT   56    7                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59    9                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   12                                                            
CONECT   64   12                                                            
CONECT   65   12                                                            
CONECT   66   13                                                            
CONECT   67   13                                                            
CONECT   68   14                                                            
CONECT   69   14                                                            
CONECT   70   16                                                            
CONECT   71   16                                                            
CONECT   72   16                                                            
CONECT   73   18                                                            
CONECT   74   19                                                            
CONECT   75   19                                                            
CONECT   76   20                                                            
CONECT   77   20                                                            
CONECT   78   22                                                            
CONECT   79   22                                                            
CONECT   80   22                                                            
CONECT   81   23                                                            
CONECT   82   23                                                            
CONECT   83   23                                                            
CONECT   84   24                                                            
CONECT   85   25                                                            
CONECT   86   25                                                            
CONECT   87   26                                                            
CONECT   88   26                                                            
CONECT   89   27                                                            
CONECT   90   28                                                            
CONECT   91   28                                                            
CONECT   92   28                                                            
CONECT   93   29                                                            
CONECT   94   30                                                            
CONECT   95   30                                                            
CONECT   96   32                                                            
CONECT   97   38                                                            
CONECT   98   39                                                            
CONECT   99   40                                                            
CONECT  100   46                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  208    0
END

RDKit          3D

100104  0  0  0  0  0  0  0  0999 V2000
    0.3030    1.0481    4.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964    0.5497    3.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4194    0.9219    2.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811    0.4358    1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896   -0.7928    0.7782 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1711   -0.6279    0.7673 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5929    0.5843   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515   -1.9143    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665   -2.8478   -0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0528   -2.0722   -1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0586   -1.2605   -0.5873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2436   -2.1957   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417   -0.0751   -1.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1630   -0.4388   -2.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8870    0.7233   -3.6039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2400    0.9813   -2.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001    1.9937   -3.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3601    3.2000   -3.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844    4.4695   -3.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865    4.3619   -4.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034    3.0376   -4.3409 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3894    3.0310   -5.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279    2.9599   -2.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    1.8219   -4.4726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0774    1.4668   -5.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527    0.2143   -5.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2108    0.3183   -5.0956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0232   -0.9760   -5.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720   -0.4286    2.2726 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2030   -0.0997    2.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635   -0.5989    3.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862   -1.9569    3.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5794   -2.4418    5.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057   -3.7577    5.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031   -4.3404    5.9789 S   0  0  1  0  0  6  0  0  0  0  0  0
    1.0874   -4.2884    4.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916   -5.5672    6.6874 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631   -3.2406    7.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174   -1.6063    5.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5352   -0.2637    5.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039    0.2463    4.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9138    1.5530    3.8866 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1345    2.7647    4.9518 S   0  0  2  0  0  6  0  0  0  0  0  0
    5.5502    2.8772    5.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515    2.6717    6.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800    4.0678    4.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358    1.7403    4.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    0.2128    5.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712    1.5888    4.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081    1.6175    3.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200    0.1796    1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111    1.2835    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   -1.6156    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808    0.6997   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671    0.4685   -1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    1.5286    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006   -2.5127    0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6903   -1.6314   -0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -3.4991   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006   -3.5094    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -1.4088   -2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844   -2.7722   -2.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0187   -1.6514    0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9138   -3.0283    0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7149   -2.6419   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8736    0.6950   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619    0.3802   -0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8108    5.2211   -4.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9182    2.0716   -5.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252    3.2187   -6.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1337    3.8146   -5.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6548    3.8443   -2.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6831    2.0823   -2.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623    2.8863   -2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545    0.9561   -4.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6058    2.3035   -6.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854    1.2680   -6.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -0.6591   -5.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500    0.0486   -7.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8268    1.1227   -5.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9768   -0.9251   -4.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4706   -1.8492   -4.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2588   -1.1529   -6.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081   -1.3929    2.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311    0.9823    2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223   -0.5534    1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937   -2.6445    3.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807   -2.5259    6.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9883   -1.9945    6.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2203    0.3570    5.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933    4.3364    3.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  6  7  1  6
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 28 92  1  0
M  END

View in JSmol

Synonyms

Value	Source
(3-{[(1S,4as,5R,8as)-5-{2-[(1R,2R,4as)-1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]ethyl}-2,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl)oxidanesulfonate	Generator
(3-{[(1S,4as,5R,8as)-5-{2-[(1R,2R,4as)-1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]ethyl}-2,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl}-4-(sulphooxy)phenyl)oxidanesulphonate	Generator
(3-{[(1S,4as,5R,8as)-5-{2-[(1R,2R,4as)-1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]ethyl}-2,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl}-4-(sulphooxy)phenyl)oxidanesulphonic acid	Generator

Chemical Formula

C₃₆H₅₄O₈S₂

Average Mass

678.9400 Da

Monoisotopic Mass

678.32601 Da

IUPAC Name

Traditional Name

(3-{[(1S,4aS,5R,8aS)-5-{2-[(1R,2R,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl}-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-(sulfooxy)phenyl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H]O[S](=O)(=O)OC1=C([H])C([H])=C(O[S](=O)(=O)O[H])C(=C1[H])C([H])([H])[C@@]1([H])C(=C([H])C([H])([H])[C@@]2([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]3(C4=C([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C36H54O8S2/c1-24-11-16-32-34(5,20-21-35(6)25(2)12-14-28-29(35)10-8-17-33(28,3)4)18-9-19-36(32,7)30(24)23-26-22-27(43-45(37,38)39)13-15-31(26)44-46(40,41)42/h10-11,13,15,22,25,28,30,32H,8-9,12,14,16-21,23H2,1-7H3,(H,37,38,39)(H,40,41,42)/t25-,28-,30+,32+,34-,35-,36-/m1/s1

InChI Key

RODFQTBQHNRZDA-XTEWAVSJSA-N

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
Haliclona (aka Adocia) sp.	JEOL database	West, L. M., et al, J. Nat. Prod. 69, 1001 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Phenylsulfate
Arylsulfate
Phenoxy compound
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	2.38	ALOGPS
logP	9	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	127.2 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	181.94 m³·mol⁻¹	ChemAxon
Polarizability	73.62 Å³	ChemAxon
Number of Rings	5	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10018830

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11844353

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

West, L. M., et al. (2006). West, L. M., et al, J. Nat. Prod. 69, 1001 (2006) . J. Nat. Prod..

Showing NP-Card for adociasulfate 12 (NP0032283)

MOL for NP0032283 (adociasulfate 12)

3D MOL for NP0032283 (adociasulfate 12)

3D SDF for NP0032283 (adociasulfate 12)

3D-SDF for NP0032283 (adociasulfate 12)

PDB for NP0032283 (adociasulfate 12)

3D PDB for NP0032283 (adociasulfate 12)

SMILES for NP0032283 (adociasulfate 12)

INCHI for NP0032283 (adociasulfate 12)

Structure for NP0032283 (adociasulfate 12)

3D Structure for NP0032283 (adociasulfate 12)