NP-MRD: Showing NP-Card for (4s,10r,11r,15r,18s,20r)-10-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-18,23,25-trihydroxy-11,15,27,27,28,32-hexamethyl-3,21,29-trioxanonacyclo[22.10.1.0²,²².0⁴,²⁰.0⁶,¹⁴.0⁷,¹¹.0¹⁵,²⁰.0²⁶,³⁰.0³¹,³⁵]pentatriaconta-1,5,22,24,26(30),31(35),32-heptaen-34-one (NP0267584)

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Record Information

Version

2.0

Created at

2022-09-08 12:24:30 UTC

Updated at

2022-09-08 12:24:31 UTC

NP-MRD ID

NP0267584

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4s,10r,11r,15r,18s,20r)-10-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-18,23,25-trihydroxy-11,15,27,27,28,32-hexamethyl-3,21,29-trioxanonacyclo[22.10.1.0²,²².0⁴,²⁰.0⁶,¹⁴.0⁷,¹¹.0¹⁵,²⁰.0²⁶,³⁰.0³¹,³⁵]pentatriaconta-1,5,22,24,26(30),31(35),32-heptaen-34-one

Description

Sirosterol belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position. Based on a literature review very few articles have been published on Sirosterol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082214242D          

 54 62  0  0  1  0            999 V2000
    7.5329    4.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8895    4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1206    4.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4771    3.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7083    4.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    3.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590    2.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0844    1.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533    1.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9787    0.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4968    2.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3910    0.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9091    2.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7837    3.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0149    3.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714    2.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5205    3.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1012    2.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9166    2.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7234    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4085    1.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6851    1.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806    1.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705    1.3226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1972    0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222    0.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9488   -0.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5205   -0.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939    0.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7689    0.8886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0672    0.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0422    1.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139    1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889    2.0606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1542    1.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906    2.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0947    3.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720    3.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0406    2.5938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8420    2.3979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4124    2.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731    1.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8745    1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055    0.6180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5351    0.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9069    0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380   -0.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4773    1.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172    2.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189    2.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4455    2.1472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1148    2.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  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  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 17  2  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  8 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 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
 36 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 38 51  1  0  0  0  0
 33 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 25 53  1  0  0  0  0
 53 54  1  6  0  0  0
  7 54  1  0  0  0  0
M  END

     RDKit          3D

114122  0  0  0  0  0  0  0  0999 V2000
   -7.2512   -1.9051   -3.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0091   -1.9920   -2.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1957   -3.0443   -2.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9902   -3.1245   -1.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1927   -4.1117   -1.8156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7237   -2.0187   -0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858   -2.0800   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603   -1.0342    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2414    0.0625    0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374    1.0558    1.7558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3755    0.1226    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2735    1.1713    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0615    2.2380    1.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4223    1.2270   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6434    0.1806   -1.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7377   -0.8891   -1.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6023   -0.9433   -0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8183    0.4190   -2.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5249    1.4949   -1.5963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2196    2.3491   -2.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5229    2.2411   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0356    3.5209   -1.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1645    2.4816    0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134   -1.0948    1.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973   -2.3762    1.8225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4952   -3.0803    2.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015   -2.0959    3.8962 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3764   -2.8189    4.9410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6723   -1.3133    4.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397   -0.9971    3.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968   -2.1453    2.5460 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0225   -3.3503    3.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8046   -1.9549    1.5951 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9191   -1.1079    2.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9780   -0.9751    1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582   -0.2059   -0.0782 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6367   -0.4680   -1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -0.5976   -0.6135 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4810    0.6985   -0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835    1.7707   -0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265    1.2296    0.2518 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6302    2.0003    0.5685 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1807    3.3425    1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6432    2.1814   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8981    1.7743   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9636    1.9275   -1.3106 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5365    2.5885   -2.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7344    0.6514   -1.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9999    0.9371   -2.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9420   -0.4084   -2.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4546   -1.5407    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640   -2.0657   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473   -3.0323    0.5066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7081   -3.1503   -0.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1491   -1.9345   -2.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1458   -0.9915   -3.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4333   -3.8408   -3.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537    1.8832    2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6798    3.0034    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3209    1.0292   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6516    3.2280   -2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5868    2.6910   -3.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0993    1.7714   -2.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9814    4.2772   -0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9907    3.4356   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7453    3.9265   -2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2431    2.2501    0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7508    1.7149    1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0043    3.5112    0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1323   -4.0452    3.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641   -3.2852    2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6172   -1.4126    3.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6382   -2.2435    5.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815   -0.3239    4.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502   -1.7657    5.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754   -0.1108    2.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303   -0.7292    4.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4030   -3.4035    4.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0763   -3.2288    3.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621   -4.2882    2.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -2.9671    1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3374   -1.6765    3.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590   -0.1428    2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9290   -0.5625    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2218   -2.0200    0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391    0.3533   -1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2513   -1.3508   -1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5727   -0.8090   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570   -1.0672   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    0.7196   -1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067    0.9141   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    2.7732   -0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1045    1.8181   -1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456    1.2891    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1152    1.4870    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349    3.1425    1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0851    3.7435    1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8765    4.0448    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3919    2.6630   -1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1687    1.2802    0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7387    2.6298   -0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 55  1  0
  1 56  1  0
  1 57  1  0
  3 58  1  0
M  END


  Mrv1652309082214242D          

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    2.0422    1.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 31  1  0  0  0  0
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 44 45  2  0  0  0  0
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 48 50  1  0  0  0  0
 38 51  1  0  0  0  0
 33 51  1  0  0  0  0
 51 52  2  0  0  0  0
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 25 53  1  0  0  0  0
 53 54  1  6  0  0  0
  7 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0267584

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CCC2C3=C[C@@H]4OC5=C(O[C@@]44C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(O)=C1C(O)=C2C(OC(C)C2(C)C)=C2C(C)=CC(=O)C5=C12

> <INCHI_IDENTIFIER>
InChI=1S/C47H60O7/c1-22(2)23(3)11-12-24(4)29-13-14-30-28-20-33-47(21-27(48)15-18-46(47,10)31(28)16-17-45(29,30)9)54-43-40(51)37-36-34(25(5)19-32(49)35(36)42(43)53-33)41-38(39(37)50)44(7,8)26(6)52-41/h11-12,19-20,22-24,26-27,29-31,33,48,50-51H,13-18,21H2,1-10H3/b12-11+/t23-,24+,26?,27-,29+,30?,31?,33-,45+,46+,47-/m0/s1

> <INCHI_KEY>
OXSPVHLXBBNWQF-XJJWCECESA-N

> <FORMULA>
C47H60O7

> <MOLECULAR_WEIGHT>
736.99

> <EXACT_MASS>
736.433904272

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
85.64958833096705

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,10R,11R,15R,18S,20R)-10-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-18,23,25-trihydroxy-11,15,27,27,28,32-hexamethyl-3,21,29-trioxanonacyclo[22.10.1.0^{2,22}.0^{4,20}.0^{6,14}.0^{7,11}.0^{15,20}.0^{26,30}.0^{31,35}]pentatriaconta-1(35),2(22),5,23,25,30,32-heptaen-34-one

> <JCHEM_LOGP>
9.249294311333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.43080111198768

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.801479393049339

> <JCHEM_PKA_STRONGEST_BASIC>
-2.728976245138747

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
213.95180000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4S,10R,11R,15R,18S,20R)-10-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-18,23,25-trihydroxy-11,15,27,27,28,32-hexamethyl-3,21,29-trioxanonacyclo[22.10.1.0^{2,22}.0^{4,20}.0^{6,14}.0^{7,11}.0^{15,20}.0^{26,30}.0^{31,35}]pentatriaconta-1(35),2(22),5,23,25,30,32-heptaen-34-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      14.061   8.797   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.860   7.833   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.425   8.392   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.224   7.428   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.789   7.986   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      10.458   5.906   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.257   4.942   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.491   3.420   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.926   2.862   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.160   1.339   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.127   3.825   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.562   3.267   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.797   1.745   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.764   4.231   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.530   5.753   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.094   6.311   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.893   5.347   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      15.905   6.446   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      16.989   5.352   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.511   5.586   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.284   3.983   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.562   3.125   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.212   2.445   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.990   3.077   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.478   2.469   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.835   1.740   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.881   0.200   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.238  -0.529   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.572  -0.610   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.215   0.119   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.169   1.659   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.859   0.849   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.812   2.388   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.502   1.578   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.146   2.307   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.099   3.846   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.288   3.178   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.409   4.657   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.043   6.152   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.508   6.267   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.076   4.842   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.572   4.476   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.636   5.589   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.003   2.998   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.499   2.632   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.930   1.154   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.866   0.041   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.426   0.788   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.858  -0.690   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.491   1.901   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.765   3.927   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.075   4.737   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.432   4.008   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       7.681   4.985   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   17                                                  
CONECT    7    6    8   54                                                  
CONECT    8    7    9   24                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   17                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   21                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15    2   17                                                  
CONECT   17   16    6   11                                                  
CONECT   18   15   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   14   22   23                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    8   25                                                       
CONECT   25   24   26   31   53                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   25   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34   51                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38   41                                             
CONECT   37   36                                                            
CONECT   38   36   39   51                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36   42                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   38   33   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   25   54                                                  
CONECT   54   53    7                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₆₀O₇

Average Mass

736.9900 Da

Monoisotopic Mass

736.43390 Da

IUPAC Name

(4S,10R,11R,15R,18S,20R)-10-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-18,23,25-trihydroxy-11,15,27,27,28,32-hexamethyl-3,21,29-trioxanonacyclo[22.10.1.0^{2,22}.0^{4,20}.0^{6,14}.0^{7,11}.0^{15,20}.0^{26,30}.0^{31,35}]pentatriaconta-1(35),2(22),5,23,25,30,32-heptaen-34-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CCC2C3=C[C@@H]4OC5=C(O[C@@]44C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(O)=C1C(O)=C2C(OC(C)C2(C)C)=C2C(C)=CC(=O)C5=C12

InChI Identifier

InChI=1S/C47H60O7/c1-22(2)23(3)11-12-24(4)29-13-14-30-28-20-33-47(21-27(48)15-18-46(47,10)31(28)16-17-45(29,30)9)54-43-40(51)37-36-34(25(5)19-32(49)35(36)42(43)53-33)41-38(39(37)50)44(7,8)26(6)52-41/h11-12,19-20,22-24,26-27,29-31,33,48,50-51H,13-18,21H2,1-10H3/b12-11+/t23-,24+,26?,27-,29+,30?,31?,33-,45+,46+,47-/m0/s1

InChI Key

OXSPVHLXBBNWQF-XJJWCECESA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergostane steroids

Alternative Parents

Substituents

Ergostane-skeleton
3-hydroxy-delta-7-steroid
Delta-7-steroid
Phenalen-1-one
Phenalen
Naphthofuran
1-naphthol
Naphthalene
Coumaran
Aryl ketone
Alkyl aryl ether
Benzenoid
Para-dioxin
Cyclic alcohol
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	9.25	ChemAxon
pKa (Strongest Acidic)	7.8	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	213.95 m³·mol⁻¹	ChemAxon
Polarizability	85.65 Å³	ChemAxon
Number of Rings	9	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584711

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]