NP-MRD: Showing NP-Card for [(2r)-1-{6,12,17,23-tetrabromo-7,11,13,16,18,22-hexahydroxy-9,20-dioxo-24-[(2r)-2-(sulfooxy)pentyl]octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1,3,5,7,10(28),11,13,15(27),16,18,21(26),22,24-tridecaen-5-yl}pentan-2-yl]oxysulfonic acid (NP0182923)

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Record Information

Version

2.0

Created at

2022-09-03 21:44:32 UTC

Updated at

2022-09-03 21:44:32 UTC

NP-MRD ID

NP0182923

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r)-1-{6,12,17,23-tetrabromo-7,11,13,16,18,22-hexahydroxy-9,20-dioxo-24-[(2r)-2-(sulfooxy)pentyl]octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1,3,5,7,10(28),11,13,15(27),16,18,21(26),22,24-tridecaen-5-yl}pentan-2-yl]oxysulfonic acid

Description

Gymnochrome D belongs to the class of organic compounds known as benzopyrenes. These are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) ring system. [(2r)-1-{6,12,17,23-tetrabromo-7,11,13,16,18,22-hexahydroxy-9,20-dioxo-24-[(2r)-2-(sulfooxy)pentyl]octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1,3,5,7,10(28),11,13,15(27),16,18,21(26),22,24-tridecaen-5-yl}pentan-2-yl]oxysulfonic acid is found in Neogymnocrinus richeri. Based on a literature review very few articles have been published on Gymnochrome D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032223442D          

 60 67  0  0  1  0            999 V2000
    9.3390    5.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0689    4.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2588    4.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9887    3.3650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1786    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2588    1.9618    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1786    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7187    0.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385   -0.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182   -0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -1.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081   -1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381   -1.7800    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -0.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381    0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    0.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    1.3382    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777    2.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782    4.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381    4.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883    4.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    5.0800    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.8284    3.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385    3.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086    4.6123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3685    5.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385    6.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    6.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7187    4.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9887    5.5478    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2092    5.8178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2588    6.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7683    5.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5288    2.7414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3390    2.8973    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4949    2.0871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1830    3.7074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1491    3.0532    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 39 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  2  0  0  0  0
 44 47  1  0  0  0  0
 37 48  1  0  0  0  0
 48 49  1  0  0  0  0
  6 49  1  0  0  0  0
 49 50  2  0  0  0  0
 11 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 14 52  1  0  0  0  0
 21 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 29 54  1  0  0  0  0
 22 54  1  0  0  0  0
 53 55  1  0  0  0  0
 32 55  1  0  0  0  0
 48 55  2  0  0  0  0
  4 56  1  1  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  2  0  0  0  0
 57 60  1  0  0  0  0
M  END

     RDKit          3D

 88 95  0  0  0  0  0  0  0  0999 V2000
   -3.4248    4.8342   -1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3220    3.5341   -1.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9510    2.3680   -1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538    2.1207    0.1126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8746    1.8269   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8149    1.4702    0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6474    2.3962    1.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808    3.4415    2.5253 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6002    2.6506    2.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7887    3.5706    3.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003    1.9645    1.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356    2.2424    2.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431    3.0835    3.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336    1.5864    1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2893    1.8804    2.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3367    2.7877    3.4375 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4039    1.2401    1.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0831    1.6948    2.7919 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.3276    0.2942    0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5249   -0.2349    0.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121    0.0111    0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851   -0.8775   -0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802   -1.5045   -1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3523   -1.4016   -0.6928 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9113   -2.3834   -2.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4037   -3.3053   -2.9522 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6920   -2.6082   -2.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5626   -1.9700   -2.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440   -2.2428   -2.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2866   -3.0290   -3.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163   -1.6429   -2.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146   -1.9599   -2.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -2.7855   -3.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536   -1.3683   -2.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8862   -1.6991   -2.8963 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902   -0.5160   -1.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -0.6566   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773   -2.1406    0.3337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0881   -2.4060    1.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4589   -2.2781    0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4739   -2.5647    1.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9180   -3.0783   -0.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847   -4.1689   -0.2704 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.4683   -3.4440    0.3189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585   -4.9024   -1.4864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2329   -5.2691    0.8928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206   -0.1639   -0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981    0.7524    0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642    1.0313    0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848    0.3861    0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9445    0.6537    0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6055   -0.4915   -0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107   -1.1183   -1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702   -0.7733   -1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0561    1.3574    0.8750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2655    2.0302    1.7252 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.3907    3.5290    1.5854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0162    1.7817    3.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7847    1.3967    1.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4759    5.1215   -1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0417    5.6225   -1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206    4.9057   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9087    3.6724   -2.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2732    3.3079   -2.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0221    2.4438   -1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7719    1.4729   -1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4437    3.1852    0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6641    1.6207   -1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5035    2.9645   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113    4.0809    3.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2395    3.4032    4.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118    0.0143    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1516   -1.8959   -1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3529   -3.2921   -4.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548   -0.6924   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7040   -1.6134    2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0438   -3.2399    2.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2593    1.9838    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 39 43  1  0
 43 44  1  0
 44 47  1  0
 44 45  2  0
 44 46  2  0
 37 48  2  0
 48 55  1  0
 55 53  1  0
 53 54  1  0
 53 51  2  0
 51 52  1  0
 51 50  1  0
 50 49  2  0
  4 56  1  0
 56 57  1  0
 57 60  1  0
 57 58  2  0
 57 59  2  0
 49  6  1  0
 50 11  1  0
 52 14  2  0
 52 21  1  0
 54 22  2  0
 54 29  1  0
 55 32  2  0
 49 48  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  2 64  1  0
  2 65  1  0
  3 66  1  0
  3 67  1  0
  4 68  1  1
  5 69  1  0
  5 70  1  0
 10 71  1  0
 16 72  1  0
 20 73  1  0
 24 74  1  0
 28 75  1  0
 34 76  1  0
 38 77  1  0
 38 78  1  0
 39 79  1  1
 40 80  1  0
 40 81  1  0
 41 82  1  0
 41 83  1  0
 42 84  1  0
 42 85  1  0
 42 86  1  0
 47 87  1  0
 60 88  1  0
M  END


  Mrv1652309032223442D          

 60 67  0  0  1  0            999 V2000
    9.3390    5.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0689    4.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2588    4.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9887    3.3650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1786    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2588    1.9618    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1786    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7187    0.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385   -0.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182   -0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -1.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081   -1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381   -1.7800    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -0.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381    0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    0.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    1.3382    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777    2.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782    4.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381    4.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883    4.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    5.0800    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.8284    3.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385    3.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086    4.6123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3685    5.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385    6.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    6.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7187    4.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9887    5.5478    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2092    5.8178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2588    6.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7683    5.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5288    2.7414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3390    2.8973    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4949    2.0871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1830    3.7074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1491    3.0532    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 39 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  2  0  0  0  0
 44 47  1  0  0  0  0
 37 48  1  0  0  0  0
 48 49  1  0  0  0  0
  6 49  1  0  0  0  0
 49 50  2  0  0  0  0
 11 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 14 52  1  0  0  0  0
 21 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 29 54  1  0  0  0  0
 22 54  1  0  0  0  0
 53 55  1  0  0  0  0
 32 55  1  0  0  0  0
 48 55  2  0  0  0  0
  4 56  1  1  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  2  0  0  0  0
 57 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0182923

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC[C@H](CC1=C(Br)C(O)=C2C(=O)C3=C(O)C(Br)=C(O)C4=C5C(O)=C(Br)C(O)=C6C(=O)C7=C(O)C(Br)=C(C[C@@H](CCC)OS(O)(=O)=O)C8=C7C(=C56)C(=C34)C2=C18)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H28Br4O16S2/c1-3-5-9(57-59(51,52)53)7-11-13-14-12(8-10(6-4-2)58-60(54,55)56)28(40)36(48)24-16(14)18-17-15(13)23(35(47)27(11)39)31(43)25-19(17)21(33(45)29(41)37(25)49)22-20(18)26(32(24)44)38(50)30(42)34(22)46/h9-10,45-50H,3-8H2,1-2H3,(H,51,52,53)(H,54,55,56)/t9-,10-/m1/s1

> <INCHI_KEY>
YNGACHBZHKWDLZ-NXEZZACHSA-N

> <FORMULA>
C38H28Br4O16S2

> <MOLECULAR_WEIGHT>
1124.36

> <EXACT_MASS>
1119.755229

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
93.24694036217159

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R)-1-{6,12,17,23-tetrabromo-7,11,13,16,18,22-hexahydroxy-9,20-dioxo-24-[(2R)-2-(sulfooxy)pentyl]octacyclo[13.11.1.1^{2,10}.0^{3,8}.0^{4,25}.0^{19,27}.0^{21,26}.0^{14,28}]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaen-5-yl}pentan-2-yl]oxy}sulfonic acid

> <JCHEM_LOGP>
11.666389193999997

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
-1.684152976781582

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.286224581681279

> <JCHEM_PKA_STRONGEST_BASIC>
-6.3635753878814265

> <JCHEM_POLAR_SURFACE_AREA>
282.71999999999997

> <JCHEM_REFRACTIVITY>
229.9336000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R)-1-{6,12,17,23-tetrabromo-7,11,13,16,18,22-hexahydroxy-9,20-dioxo-24-[(2R)-2-(sulfooxy)pentyl]octacyclo[13.11.1.1^{2,10}.0^{3,8}.0^{4,25}.0^{19,27}.0^{21,26}.0^{14,28}]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaen-5-yl}pentan-2-yl]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      17.433   9.483   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.929   8.028   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.416   7.737   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.912   6.281   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.400   5.990   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.896   4.535   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.904   3.371   0.000  0.00  0.00           C+0
HETATM    8 Br   UNK     0      15.416   3.662   0.000  0.00  0.00          Br+0
HETATM    9  C   UNK     0      13.400   1.916   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      14.408   0.752   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.888   1.625   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.384   0.170   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.392  -0.994   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.871  -0.121   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.367  -1.577   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.376  -2.741   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.855  -1.868   0.000  0.00  0.00           C+0
HETATM   18 Br   UNK     0       7.351  -3.323   0.000  0.00  0.00          Br+0
HETATM   19  C   UNK     0       6.847  -0.703   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.335  -0.994   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.351   0.752   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.343   1.916   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.831   1.625   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.327   0.170   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.822   2.789   0.000  0.00  0.00           C+0
HETATM   26 Br   UNK     0       2.310   2.498   0.000  0.00  0.00          Br+0
HETATM   27  C   UNK     0       4.327   4.244   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.318   5.408   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.839   4.535   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.343   5.990   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.335   7.154   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.855   6.281   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.359   7.737   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.351   8.901   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.871   8.028   0.000  0.00  0.00           C+0
HETATM   36 Br   UNK     0      10.376   9.483   0.000  0.00  0.00          Br+0
HETATM   37  C   UNK     0      10.880   6.863   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.392   7.154   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.896   8.610   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.888   9.774   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.392  11.229   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.384  12.393   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      14.408   8.901   0.000  0.00  0.00           O+0
HETATM   44  S   UNK     0      14.912  10.356   0.000  0.00  0.00           S+0
HETATM   45  O   UNK     0      13.457  10.860   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      15.416  11.811   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      16.367   9.852   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.376   5.408   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.384   4.244   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.880   2.789   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.367   2.498   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.863   1.043   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.359   3.662   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.847   3.371   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.863   5.117   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      15.920   5.117   0.000  0.00  0.00           O+0
HETATM   57  S   UNK     0      17.433   5.408   0.000  0.00  0.00           S+0
HETATM   58  O   UNK     0      17.724   3.896   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      17.142   6.921   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      18.945   5.699   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   56                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   49                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   50                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   52                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   52                                                  
CONECT   22   21   23   54                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   54                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   55                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   48                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   39   44                                                       
CONECT   44   43   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44                                                            
CONECT   48   37   49   55                                                  
CONECT   49   48    6   50                                                  
CONECT   50   49   11   51                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51   14   21                                                  
CONECT   53   51   54   55                                                  
CONECT   54   53   29   22                                                  
CONECT   55   53   32   48                                                  
CONECT   56    4   57                                                       
CONECT   57   56   58   59   60                                             
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   57                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  134    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₂₈Br₄O₁₆S₂

Average Mass

1124.3600 Da

Monoisotopic Mass

1119.75523 Da

IUPAC Name

{[(2R)-1-{6,12,17,23-tetrabromo-7,11,13,16,18,22-hexahydroxy-9,20-dioxo-24-[(2R)-2-(sulfooxy)pentyl]octacyclo[13.11.1.1^{2,10}.0^{3,8}.0^{4,25}.0^{19,27}.0^{21,26}.0^{14,28}]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaen-5-yl}pentan-2-yl]oxy}sulfonic acid

Traditional Name

[(2R)-1-{6,12,17,23-tetrabromo-7,11,13,16,18,22-hexahydroxy-9,20-dioxo-24-[(2R)-2-(sulfooxy)pentyl]octacyclo[13.11.1.1^{2,10}.0^{3,8}.0^{4,25}.0^{19,27}.0^{21,26}.0^{14,28}]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaen-5-yl}pentan-2-yl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

CCC[C@H](CC1=C(Br)C(O)=C2C(=O)C3=C(O)C(Br)=C(O)C4=C5C(O)=C(Br)C(O)=C6C(=O)C7=C(O)C(Br)=C(C[C@@H](CCC)OS(O)(=O)=O)C8=C7C(=C56)C(=C34)C2=C18)OS(O)(=O)=O

InChI Identifier

InChI=1S/C38H28Br4O16S2/c1-3-5-9(57-59(51,52)53)7-11-13-14-12(8-10(6-4-2)58-60(54,55)56)28(40)36(48)24-16(14)18-17-15(13)23(35(47)27(11)39)31(43)25-19(17)21(33(45)29(41)37(25)49)22-20(18)26(32(24)44)38(50)30(42)34(22)46/h9-10,45-50H,3-8H2,1-2H3,(H,51,52,53)(H,54,55,56)/t9-,10-/m1/s1

InChI Key

YNGACHBZHKWDLZ-NXEZZACHSA-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
Neogymnocrinus richeri	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzopyrenes. These are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) ring system.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Benzo-a-pyrene
Benzo-e-pyrene
Phenanthro-perylenequinone
Perylenequinone
Chrysene
Triphenylene
Phenanthrol
Polybrominated biphenyl
Anthracene
Phenanthrene
2-naphthol
1-naphthol
2-halophenol
2-bromophenol
Phenol
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Aryl halide
Aryl bromide
Sulfuric acid ester
Organic sulfuric acid or derivatives
Vinylogous acid
Polyol
Hydrocarbon derivative
Organooxygen compound
Organobromide
Organohalogen compound
Organic oxide
Organic oxygen 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	11.67	ChemAxon
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-6.4	ChemAxon
Physiological Charge	-6	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	282.72 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	229.93 m³·mol⁻¹	ChemAxon
Polarizability	93.25 Å³	ChemAxon
Number of Rings	8	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

10474037

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15101870

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]