NP-MRD: Showing NP-Card for [(5as,10br)-5a,10b-dimethyl-2-[(1s,6r,7s)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.0³,⁷]tetradecan-6-yl]-9-(sulfooxy)-1h,2h,3h,3ah,4h,5h,10h,10ah-cyclopenta[a]fluoren-6-yl]oxidanesulfonic acid (NP0284582)

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Record Information

Version

2.0

Created at

2022-09-09 12:20:56 UTC

Updated at

2022-09-09 12:20:56 UTC

NP-MRD ID

NP0284582

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(5as,10br)-5a,10b-dimethyl-2-[(1s,6r,7s)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.0³,⁷]tetradecan-6-yl]-9-(sulfooxy)-1h,2h,3h,3ah,4h,5h,10h,10ah-cyclopenta[a]fluoren-6-yl]oxidanesulfonic acid

Description

[(5AS,10bR)-5a,10b-dimethyl-2-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.0³,⁷]Tetradecan-6-yl]-6-(sulfooxy)-1H,2H,3H,3aH,4H,5H,5aH,10H,10aH,10bH-cyclopenta[a]fluoren-9-yl]oxidanesulfonic acid belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. [(5as,10br)-5a,10b-dimethyl-2-[(1s,6r,7s)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.0³,⁷]tetradecan-6-yl]-9-(sulfooxy)-1h,2h,3h,3ah,4h,5h,10h,10ah-cyclopenta[a]fluoren-6-yl]oxidanesulfonic acid is found in Haliclona toxia. Based on a literature review very few articles have been published on [(5aS,10bR)-5a,10b-dimethyl-2-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.0³,⁷]Tetradecan-6-yl]-6-(sulfooxy)-1H,2H,3H,3aH,4H,5H,5aH,10H,10aH,10bH-cyclopenta[a]fluoren-9-yl]oxidanesulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092214202D          

 47 53  0  0  1  0            999 V2000
    0.6949   -5.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469   -5.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7315   -4.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359   -6.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105   -6.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961   -7.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3071   -6.5729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4209   -7.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0463   -6.9391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936   -6.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970   -7.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1244   -6.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8086   -5.7225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5996   -5.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582   -4.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9136   -4.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0212   -3.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854   -3.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7608   -2.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5720   -2.1829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1046   -1.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -1.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686   -0.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664   -0.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.2952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4977    1.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231    0.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9411    0.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3365   -0.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1387   -0.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3731   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -1.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7431   -0.6676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3416   -1.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3110   -0.0692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052   -1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8700   -2.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078   -2.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8324   -3.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6549   -3.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2261   -4.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9862   -5.7873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3189   -5.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4790   -5.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541   -5.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1325   -5.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 31 37  2  0  0  0  0
 22 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 20 39  1  0  0  0  0
 39 40  1  0  0  0  0
 17 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 15 42  1  0  0  0  0
 13 43  1  0  0  0  0
 10 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
  2 47  1  0  0  0  0
  7 47  1  0  0  0  0
M  END

     RDKit          3D

101107  0  0  0  0  0  0  0  0999 V2000
   -6.3175    2.5303   -1.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5380    1.5480   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7871    0.7895   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7955   -0.9262    1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5236   -0.7565    0.1340 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8535   -1.4197   -1.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7877   -2.5395    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6255   -0.7744   -1.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1219   -0.4073   -1.7430 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8952   -1.6780   -1.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6664   -0.1649   -0.8410 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9018    0.7920   -1.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8472   -0.0581    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0639   -0.6795    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4415   -1.6765   -0.7939 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   -3.3285   -0.5317 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.5577   -3.5317    0.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5615   -3.9693   -1.6735 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -3.9954   -0.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9638   -0.2743    1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707    0.7066    1.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4400    1.3380    1.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1901    2.3209    2.8972 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6147    3.9313    2.5071 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.4046    4.8271    2.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1104    4.0353    1.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8206    4.5070    3.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1765    1.4782    0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646    0.2807    0.0998 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2318    0.4162   -0.4916 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7305    1.8136   -0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954   -0.2947    0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5085   -0.7794   -0.4250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5991   -1.3010   -1.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1502    1.0868   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3289    0.7390    0.0492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9307    2.0347   -2.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2241    3.3459    0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9441    2.7669    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6421    1.5177   -0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7829    0.5954   -1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6068   -1.2000   -0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7167   -0.0943    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9191   -2.0473    1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6289   -0.5635    2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9580   -1.6193   -1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4456   -2.4727   -1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2511   -2.6421    0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0638   -0.7542    2.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -2.3742    2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481    0.3659    1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4277   -1.1690    2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975   -2.6914    0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0922   -3.0381    1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4979   -2.2888   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9959   -1.8116   -2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    0.1686   -2.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2269    1.6461   -2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9973   -4.2114    0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9233   -0.7609    1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4033    0.9973    2.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7215    1.7788    1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1924   -0.7121   -2.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749   -1.5642   -2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1157    1.3956   -0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0428    0.7969    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3306    0.8260   -1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1544    2.2206   -0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9459    1.0355    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 41  1  6
 40 42  1  0
 42 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 20 39  1  0
 39 38  1  0
 38 37  1  0
 37 31  2  0
 31 32  1  0
 32 33  1  0
 33 36  1  0
 33 34  2  0
 33 35  2  0
 31 30  1  0
 30 29  2  0
 29 23  1  0
 23 24  1  0
 24 25  1  0
 25 28  1  0
 25 26  2  0
 25 27  2  0
 23 22  2  0
 15 13  1  0
 13 14  1  1
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  7  1  0
  7  8  1  6
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  1  0
  2 47  1  0
 47 46  1  0
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 45 43  1  0
 43 44  1  6
 17 40  1  0
 22 20  1  0
 43 13  1  0
 39 40  1  0
 22 37  1  0
 43 10  1  0
 47  7  1  0
 41 89  1  0
 41 90  1  0
 41 91  1  0
 42 92  1  0
 42 93  1  0
 15 71  1  6
 16 72  1  0
 16 73  1  0
 17 74  1  6
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 18 76  1  0
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 19 78  1  0
 21 79  1  0
 21 80  1  0
 21 81  1  0
 39 88  1  1
 38 86  1  0
 38 87  1  0
 36 85  1  0
 30 84  1  0
 29 83  1  0
 28 82  1  0
 14 68  1  0
 14 69  1  0
 14 70  1  0
 12 66  1  0
 12 67  1  0
 11 64  1  0
 11 65  1  0
 10 63  1  6
  8 60  1  0
  8 61  1  0
  8 62  1  0
  6 58  1  0
  6 59  1  0
  5 56  1  0
  5 57  1  0
  4 54  1  0
  4 55  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  0
  3 52  1  0
  3 53  1  0
 47101  1  1
 46 99  1  0
 46100  1  0
 45 97  1  0
 45 98  1  0
 44 94  1  0
 44 95  1  0
 44 96  1  0
M  END


  Mrv1652309092214202D          

 47 53  0  0  1  0            999 V2000
    0.6949   -5.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469   -5.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7315   -4.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359   -6.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105   -6.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961   -7.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3071   -6.5729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4209   -7.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0463   -6.9391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936   -6.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970   -7.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1244   -6.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8086   -5.7225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5996   -5.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582   -4.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9136   -4.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0212   -3.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854   -3.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7608   -2.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5720   -2.1829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1046   -1.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -1.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686   -0.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664   -0.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.2952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4977    1.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231    0.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9411    0.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3365   -0.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1387   -0.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3731   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -1.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7431   -0.6676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3416   -1.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3110   -0.0692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052   -1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8700   -2.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078   -2.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8324   -3.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6549   -3.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2261   -4.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9862   -5.7873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3189   -5.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4790   -5.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541   -5.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1325   -5.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 31 37  2  0  0  0  0
 22 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 20 39  1  0  0  0  0
 39 40  1  0  0  0  0
 17 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 15 42  1  0  0  0  0
 13 43  1  0  0  0  0
 10 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
  2 47  1  0  0  0  0
  7 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0284582

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]12CC(CC1CC[C@@]1(C)C2CC2=C(OS(O)(=O)=O)C=CC(OS(O)(=O)=O)=C12)[C@@]1(C)CCC2O[C@@]3(C)CCCC(C)(C)C3CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O9S2/c1-31(2)14-8-15-36(7)27(31)12-17-35(6)29(43-36)13-18-34(35,5)23-19-22-11-16-32(3)28(33(22,4)21-23)20-24-25(44-46(37,38)39)9-10-26(30(24)32)45-47(40,41)42/h9-10,22-23,27-29H,8,11-21H2,1-7H3,(H,37,38,39)(H,40,41,42)/t22?,23?,27?,28?,29?,32-,33+,34+,35+,36-/m0/s1

> <INCHI_KEY>
KIIYKFQHMKGHBX-GRVSLJGQSA-N

> <FORMULA>
C36H54O9S2

> <MOLECULAR_WEIGHT>
694.94

> <EXACT_MASS>
694.320925667

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
75.94860596960962

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(5aS,10bR)-5a,10b-dimethyl-2-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.0^{3,7}]tetradecan-6-yl]-9-(sulfooxy)-1H,2H,3H,3aH,4H,5H,5aH,10H,10aH,10bH-cyclopenta[a]fluoren-6-yl]oxidanesulfonic acid

> <JCHEM_LOGP>
7.889206234000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.6101971622667692

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.28001099091565

> <JCHEM_PKA_STRONGEST_BASIC>
-4.197467100781162

> <JCHEM_POLAR_SURFACE_AREA>
136.42999999999998

> <JCHEM_REFRACTIVITY>
178.4368

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(5aS,10bR)-5a,10b-dimethyl-2-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.0^{3,7}]tetradecan-6-yl]-9-(sulfooxy)-1H,2H,3H,3aH,4H,5H,10H,10aH-cyclopenta[a]fluoren-6-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       1.297  -9.350   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.514 -10.294   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.232  -8.931   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.374 -11.329   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.700 -12.834   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.166 -13.304   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.307 -12.269   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.519 -13.795   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.687 -12.953   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.081 -12.300   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.394 -13.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.565 -12.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.976 -10.682   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.453 -10.245   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.695  -9.168   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.305  -8.505   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.506  -6.978   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.506  -5.807   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.020  -4.355   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.534  -4.075   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.662  -2.806   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.339  -2.762   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.901  -1.285   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.404  -0.926   0.000  0.00  0.00           O+0
HETATM   25  S   UNK     0       6.967   0.551   0.000  0.00  0.00           S+0
HETATM   26  O   UNK     0       6.529   2.028   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.443   0.988   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.490   0.114   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.961  -0.168   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.459  -0.527   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.896  -2.004   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.394  -2.363   0.000  0.00  0.00           O+0
HETATM   33  S   UNK     0      14.454  -1.246   0.000  0.00  0.00           S+0
HETATM   34  O   UNK     0      15.571  -2.306   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      13.337  -0.186   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      15.514  -0.129   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.836  -3.121   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.957  -4.656   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.535  -5.246   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.021  -6.697   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.556  -6.576   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.755  -8.051   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.441 -10.803   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.062  -9.394   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.494  -9.588   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.954  -9.571   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.981 -10.764   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   47                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   47                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   43                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   43                                             
CONECT   14   13                                                            
CONECT   15   13   16   42                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   40                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   39                                             
CONECT   21   20                                                            
CONECT   22   20   23   37                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29   23   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   31   22   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   20   40                                                  
CONECT   40   39   17   41   42                                             
CONECT   41   40                                                            
CONECT   42   40   15                                                       
CONECT   43   13   10   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46    2    7                                                  
MASTER        0    0    0    0    0    0    0    0   47    0  106    0
END

View in JSmol

Synonyms

Value	Source
[(5AS,10BR)-5a,10b-dimethyl-2-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.0,]tetradecan-6-yl]-6-(sulfooxy)-1H,2H,3H,3ah,4H,5H,5ah,10H,10ah,10BH-cyclopenta[a]fluoren-9-yl]oxidanesulfonate	Generator
[(5AS,10BR)-5a,10b-dimethyl-2-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.0,]tetradecan-6-yl]-6-(sulphooxy)-1H,2H,3H,3ah,4H,5H,5ah,10H,10ah,10BH-cyclopenta[a]fluoren-9-yl]oxidanesulphonate	Generator
[(5AS,10BR)-5a,10b-dimethyl-2-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.0,]tetradecan-6-yl]-6-(sulphooxy)-1H,2H,3H,3ah,4H,5H,5ah,10H,10ah,10BH-cyclopenta[a]fluoren-9-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₃₆H₅₄O₉S₂

Average Mass

694.9400 Da

Monoisotopic Mass

694.32093 Da

IUPAC Name

[(5aS,10bR)-5a,10b-dimethyl-2-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.0^{3,7}]tetradecan-6-yl]-9-(sulfooxy)-1H,2H,3H,3aH,4H,5H,5aH,10H,10aH,10bH-cyclopenta[a]fluoren-6-yl]oxidanesulfonic acid

Traditional Name

[(5aS,10bR)-5a,10b-dimethyl-2-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.0^{3,7}]tetradecan-6-yl]-9-(sulfooxy)-1H,2H,3H,3aH,4H,5H,10H,10aH-cyclopenta[a]fluoren-6-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

C[C@@]12CC(CC1CC[C@@]1(C)C2CC2=C(OS(O)(=O)=O)C=CC(OS(O)(=O)=O)=C12)[C@@]1(C)CCC2O[C@@]3(C)CCCC(C)(C)C3CC[C@@]12C

InChI Identifier

InChI=1S/C36H54O9S2/c1-31(2)14-8-15-36(7)27(31)12-17-35(6)29(43-36)13-18-34(35,5)23-19-22-11-16-32(3)28(33(22,4)21-23)20-24-25(44-46(37,38)39)9-10-26(30(24)32)45-47(40,41)42/h9-10,22-23,27-29H,8,11-21H2,1-7H3,(H,37,38,39)(H,40,41,42)/t22?,23?,27?,28?,29?,32-,33+,34+,35+,36-/m0/s1

InChI Key

KIIYKFQHMKGHBX-GRVSLJGQSA-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

Species Name	Source	Reference
Haliclona toxia	LOTUS Database	35616633

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
Fluorene
Arylsulfate
Indane
Oxepane
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Benzenoid
Organic sulfuric acid or derivatives
Oxacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	7.89	ChemAxon
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	136.43 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	178.44 m³·mol⁻¹	ChemAxon
Polarizability	75.95 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

400700

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

455069

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(5as,10br)-5a,10b-dimethyl-2-[(1s,6r,7s)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.0³,⁷]tetradecan-6-yl]-9-(sulfooxy)-1h,2h,3h,3ah,4h,5h,10h,10ah-cyclopenta[a]fluoren-6-yl]oxidanesulfonic acid (NP0284582)

MOL for NP0284582 ([(5as,10br)-5a,10b-dimethyl-2-[(1s,6r,7s)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.0³,⁷]tetradecan-6-yl]-9-(sulfooxy)-1h,2h,3h,3ah,4h,5h,10h,10ah-cyclopenta[a]fluoren-6-yl]oxidanesulfonic acid)

3D MOL for NP0284582 ([(5as,10br)-5a,10b-dimethyl-2-[(1s,6r,7s)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.0³,⁷]tetradecan-6-yl]-9-(sulfooxy)-1h,2h,3h,3ah,4h,5h,10h,10ah-cyclopenta[a]fluoren-6-yl]oxidanesulfonic acid)

3D SDF for NP0284582 ([(5as,10br)-5a,10b-dimethyl-2-[(1s,6r,7s)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.0³,⁷]tetradecan-6-yl]-9-(sulfooxy)-1h,2h,3h,3ah,4h,5h,10h,10ah-cyclopenta[a]fluoren-6-yl]oxidanesulfonic acid)

3D-SDF for NP0284582 ([(5as,10br)-5a,10b-dimethyl-2-[(1s,6r,7s)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.0³,⁷]tetradecan-6-yl]-9-(sulfooxy)-1h,2h,3h,3ah,4h,5h,10h,10ah-cyclopenta[a]fluoren-6-yl]oxidanesulfonic acid)

PDB for NP0284582 ([(5as,10br)-5a,10b-dimethyl-2-[(1s,6r,7s)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.0³,⁷]tetradecan-6-yl]-9-(sulfooxy)-1h,2h,3h,3ah,4h,5h,10h,10ah-cyclopenta[a]fluoren-6-yl]oxidanesulfonic acid)

3D PDB for NP0284582 ([(5as,10br)-5a,10b-dimethyl-2-[(1s,6r,7s)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.0³,⁷]tetradecan-6-yl]-9-(sulfooxy)-1h,2h,3h,3ah,4h,5h,10h,10ah-cyclopenta[a]fluoren-6-yl]oxidanesulfonic acid)

SMILES for NP0284582 ([(5as,10br)-5a,10b-dimethyl-2-[(1s,6r,7s)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.0³,⁷]tetradecan-6-yl]-9-(sulfooxy)-1h,2h,3h,3ah,4h,5h,10h,10ah-cyclopenta[a]fluoren-6-yl]oxidanesulfonic acid)

INCHI for NP0284582 ([(5as,10br)-5a,10b-dimethyl-2-[(1s,6r,7s)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.0³,⁷]tetradecan-6-yl]-9-(sulfooxy)-1h,2h,3h,3ah,4h,5h,10h,10ah-cyclopenta[a]fluoren-6-yl]oxidanesulfonic acid)

Structure for NP0284582 ([(5as,10br)-5a,10b-dimethyl-2-[(1s,6r,7s)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.0³,⁷]tetradecan-6-yl]-9-(sulfooxy)-1h,2h,3h,3ah,4h,5h,10h,10ah-cyclopenta[a]fluoren-6-yl]oxidanesulfonic acid)

3D Structure for NP0284582 ([(5as,10br)-5a,10b-dimethyl-2-[(1s,6r,7s)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.0³,⁷]tetradecan-6-yl]-9-(sulfooxy)-1h,2h,3h,3ah,4h,5h,10h,10ah-cyclopenta[a]fluoren-6-yl]oxidanesulfonic acid)