NP-MRD: Showing NP-Card for 15-(17-bromo-1,5,7,9,11,13-hexahydroxy-16-methoxy-3,6,6,10-tetramethyl-15-methylideneheptadeca-2,16-dien-1-yl)-9-hydroxy-5,7,11,15-tetramethyl-2,14-dioxabicyclo[11.2.1]hexadec-4-en-3-one (NP0184603)

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Record Information

Version

2.0

Created at

2022-09-03 23:46:04 UTC

Updated at

2022-09-03 23:46:04 UTC

NP-MRD ID

NP0184603

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-(17-bromo-1,5,7,9,11,13-hexahydroxy-16-methoxy-3,6,6,10-tetramethyl-15-methylideneheptadeca-2,16-dien-1-yl)-9-hydroxy-5,7,11,15-tetramethyl-2,14-dioxabicyclo[11.2.1]hexadec-4-en-3-one

Description

15-(17-Bromo-1,5,7,9,11,13-hexahydroxy-16-methoxy-3,6,6,10-tetramethyl-15-methylideneheptadeca-2,16-dien-1-yl)-9-hydroxy-5,7,11,15-tetramethyl-2,14-dioxabicyclo[11.2.1]Hexadec-4-en-3-one belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. 15-(17-Bromo-1,5,7,9,11,13-hexahydroxy-16-methoxy-3,6,6,10-tetramethyl-15-methylideneheptadeca-2,16-dien-1-yl)-9-hydroxy-5,7,11,15-tetramethyl-2,14-dioxabicyclo[11.2.1]Hexadec-4-en-3-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251502542D          

 53 54  0  0  0  0            999 V2000
    5.1954  -11.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9099  -12.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6243  -11.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6243  -10.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3388  -10.4074    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.3388  -12.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3388  -12.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0533  -11.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7677  -12.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7677  -12.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4822  -11.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1967  -12.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1967  -12.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9112  -11.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9112  -10.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6256  -12.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6256  -12.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3401  -11.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0546  -12.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0546  -12.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7690  -11.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1815  -12.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3565  -10.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4835  -11.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4835  -10.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1980  -11.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9125  -11.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6269  -11.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3414  -11.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3414  -10.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0559  -11.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5709  -12.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3914  -10.8912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2502  -10.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9176  -10.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6713  -10.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7575  -11.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3387  -10.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0924  -10.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7598  -10.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1786  -11.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5112  -11.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2649  -12.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5974  -12.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9300  -13.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1763  -12.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5089  -13.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5951  -14.1734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7552  -13.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6690  -12.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3364  -11.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0162  -14.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9125  -10.4074    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
  3  4  2  0  0  0  0
  4  5  1  4  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 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
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  4  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  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  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  4  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 31 50  1  0  0  0  0
 50 51  1  0  0  0  0
 34 51  1  0  0  0  0
 45 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END

     RDKit          3D

122123  0  0  0  0  0  0  0  0999 V2000
   10.8700   -2.4955    1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9252   -1.5799    0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9652   -0.4160    0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8283   -0.6133   -0.3513 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1732   -1.7957   -0.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9441    0.5420   -0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1947    1.1896    0.5252 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5282    2.3017   -0.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0626    0.4382    1.2095 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4444   -0.8073    1.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3657    1.3401    2.1781 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3450    1.8179    3.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623    2.2980    1.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0371    2.0943    1.2581 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4967    3.4176    1.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047    1.2141    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7944   -0.2464    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1323    1.6351   -1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454    1.3908    0.0199 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9286    2.7430   -0.2916 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6214    0.6220   -1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665    0.6853   -1.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988    0.0257   -2.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6655    1.2763   -0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1381    1.5075   -0.6193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3239    2.1324    0.6664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9967    0.2651   -0.6551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3532   -0.0694   -2.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575   -0.7086    0.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4097   -1.2007    1.0186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3003   -2.1365    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6898   -2.2712    0.8498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6073   -3.2425    2.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6926   -2.8982   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1004   -2.2137   -1.2826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0965   -2.2993   -2.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7950   -0.9422   -1.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4647   -0.2825   -0.2027 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0803   -1.1106    0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8346    0.9540    0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7876    2.0883   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1304    2.7796   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7753    2.5438   -1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3780    2.7436   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7213    3.7375   -1.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6170    2.0053    0.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3046    0.6797    0.0831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0289    0.1096    1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8188   -1.6262   -0.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7909   -0.5889   -1.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9795   -0.6859   -3.0988 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.6704   -2.6095   -1.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1184   -3.7059   -0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1469   -2.3539    2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4401   -3.3913    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6832   -0.4094    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5863    0.4912    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3411   -0.8580   -1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6631   -2.0428   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    1.3112   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1687    0.2924   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7799    1.6656    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0831    2.6246   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4003    0.1006    0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4720   -0.8736    2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8406   -0.7948    2.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042   -1.7526    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7948    0.6003    2.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8435    2.3413    3.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202    3.1418    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1814    2.9476    2.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423    1.8105    2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803    3.9827    1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267   -0.7856   -0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3538   -0.4793    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7932   -0.7380    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0027    2.3232   -0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086    2.3128   -1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068    0.7562   -1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933    1.1198    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4158    3.2707    0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092    0.9172   -2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8159   -0.4766   -1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729   -0.9937   -2.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985    0.7038   -3.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3514   -0.1465   -3.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1498    1.7025    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880    2.2638   -1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6055    2.8093    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1098    0.7340   -2.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9538   -1.0124   -2.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5027   -0.0912   -2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8819   -1.6738    1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285   -3.1613    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2993   -2.0376   -0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1150   -1.3781    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8726   -2.8239    2.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6112   -3.3145    2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2639   -4.2286    1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5824   -3.1784    0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2459   -3.9295   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004251502542D          

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 27 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0184603

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=CBr)C(=C)CC(O)CC(O)C(C)C(O)CC(O)C(C)(C)C(O)CC(C)=CC(O)C1(C)OC2CC1OC(=O)C=C(C)CC(C)CC(O)CC(C)C2

> <INCHI_IDENTIFIER>
InChI=1S/C41H69BrO11/c1-23-11-24(2)17-39(50)52-38-20-31(14-25(3)13-29(43)12-23)53-41(38,9)37(49)16-26(4)15-35(47)40(7,8)36(48)21-33(46)28(6)32(45)19-30(44)18-27(5)34(22-42)51-10/h16-17,22-23,25,28-33,35-38,43-49H,5,11-15,18-21H2,1-4,6-10H3

> <INCHI_KEY>
PLLOEODSUMNSFG-UHFFFAOYSA-N

> <FORMULA>
C41H69BrO11

> <MOLECULAR_WEIGHT>
817.896

> <EXACT_MASS>
816.402326

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
83.95077683961092

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-(17-bromo-1,5,7,9,11,13-hexahydroxy-16-methoxy-3,6,6,10-tetramethyl-15-methylideneheptadeca-2,16-dien-1-yl)-9-hydroxy-5,7,11,15-tetramethyl-2,14-dioxabicyclo[11.2.1]hexadec-4-en-3-one

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
3.5205119873333364

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.099284123478814

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.414849104768628

> <JCHEM_PKA_STRONGEST_BASIC>
-0.968583896150209

> <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998

> <JCHEM_REFRACTIVITY>
211.12160000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-(17-bromo-1,5,7,9,11,13-hexahydroxy-16-methoxy-3,6,6,10-tetramethyl-15-methylideneheptadeca-2,16-dien-1-yl)-9-hydroxy-5,7,11,15-tetramethyl-2,14-dioxabicyclo[11.2.1]hexadec-4-en-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       9.698 -21.737   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.032 -22.507   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.365 -21.737   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.365 -20.197   0.000  0.00  0.00           C+0
HETATM    5 Br   UNK     0      13.699 -19.427   0.000  0.00  0.00          Br+0
HETATM    6  C   UNK     0      13.699 -22.507   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.699 -24.047   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.033 -21.737   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.366 -22.507   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      16.366 -24.047   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      17.700 -21.737   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.034 -22.507   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      19.034 -24.047   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      20.367 -21.737   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.367 -20.197   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.701 -22.507   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      21.701 -24.047   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      23.035 -21.737   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.369 -22.507   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      24.369 -24.047   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      25.702 -21.737   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.472 -23.071   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.932 -20.403   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      27.036 -20.967   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      27.036 -19.427   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      28.370 -21.737   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      29.703 -20.967   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      31.037 -21.737   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      32.371 -20.967   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      32.371 -19.427   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      33.704 -21.737   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      32.799 -22.983   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      34.331 -20.330   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      35.934 -20.331   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      37.180 -19.426   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      38.586 -20.052   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      38.747 -21.584   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      39.832 -19.147   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      41.239 -19.773   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      42.485 -18.868   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      41.400 -21.305   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      40.154 -22.210   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      41.561 -22.836   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      40.315 -23.741   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      39.069 -24.647   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      37.662 -24.020   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      36.417 -24.925   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      36.578 -26.457   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      35.010 -24.299   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      34.849 -22.768   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      36.095 -21.862   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      39.230 -26.178   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      29.703 -19.427   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   53                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33   50                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   51                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   52                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   31   51                                                  
CONECT   51   50   34                                                       
CONECT   52   45                                                            
CONECT   53   27                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₉BrO₁₁

Average Mass

817.8960 Da

Monoisotopic Mass

816.40233 Da

IUPAC Name

15-(17-bromo-1,5,7,9,11,13-hexahydroxy-16-methoxy-3,6,6,10-tetramethyl-15-methylideneheptadeca-2,16-dien-1-yl)-9-hydroxy-5,7,11,15-tetramethyl-2,14-dioxabicyclo[11.2.1]hexadec-4-en-3-one

Traditional Name

15-(17-bromo-1,5,7,9,11,13-hexahydroxy-16-methoxy-3,6,6,10-tetramethyl-15-methylideneheptadeca-2,16-dien-1-yl)-9-hydroxy-5,7,11,15-tetramethyl-2,14-dioxabicyclo[11.2.1]hexadec-4-en-3-one

CAS Registry Number

Not Available

SMILES

COC(=CBr)C(=C)CC(O)CC(O)C(C)C(O)CC(O)C(C)(C)C(O)CC(C)=CC(O)C1(C)OC2CC1OC(=O)C=C(C)CC(C)CC(O)CC(C)C2

InChI Identifier

InChI=1S/C41H69BrO11/c1-23-11-24(2)17-39(50)52-38-20-31(14-25(3)13-29(43)12-23)53-41(38,9)37(49)16-26(4)15-35(47)40(7,8)36(48)21-33(46)28(6)32(45)19-30(44)18-27(5)34(22-42)51-10/h16-17,22-23,25,28-33,35-38,43-49H,5,11-15,18-21H2,1-4,6-10H3

InChI Key

PLLOEODSUMNSFG-UHFFFAOYSA-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 macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Monosaccharide
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Polyol
Bromoalkene
Haloalkene
Vinyl bromide
Organoheterocyclic compound
Vinyl halide
Organohalogen compound
Organobromide
Organooxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	3.38	ALOGPS
logP	3.52	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	13.41	ChemAxon
pKa (Strongest Basic)	-0.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.37 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	211.12 m³·mol⁻¹	ChemAxon
Polarizability	83.95 Å³	ChemAxon
Number of Rings	2	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 15-(17-bromo-1,5,7,9,11,13-hexahydroxy-16-methoxy-3,6,6,10-tetramethyl-15-methylideneheptadeca-2,16-dien-1-yl)-9-hydroxy-5,7,11,15-tetramethyl-2,14-dioxabicyclo[11.2.1]hexadec-4-en-3-one (NP0184603)

MOL for NP0184603 (15-(17-bromo-1,5,7,9,11,13-hexahydroxy-16-methoxy-3,6,6,10-tetramethyl-15-methylideneheptadeca-2,16-dien-1-yl)-9-hydroxy-5,7,11,15-tetramethyl-2,14-dioxabicyclo[11.2.1]hexadec-4-en-3-one)

3D MOL for NP0184603 (15-(17-bromo-1,5,7,9,11,13-hexahydroxy-16-methoxy-3,6,6,10-tetramethyl-15-methylideneheptadeca-2,16-dien-1-yl)-9-hydroxy-5,7,11,15-tetramethyl-2,14-dioxabicyclo[11.2.1]hexadec-4-en-3-one)

3D SDF for NP0184603 (15-(17-bromo-1,5,7,9,11,13-hexahydroxy-16-methoxy-3,6,6,10-tetramethyl-15-methylideneheptadeca-2,16-dien-1-yl)-9-hydroxy-5,7,11,15-tetramethyl-2,14-dioxabicyclo[11.2.1]hexadec-4-en-3-one)

3D-SDF for NP0184603 (15-(17-bromo-1,5,7,9,11,13-hexahydroxy-16-methoxy-3,6,6,10-tetramethyl-15-methylideneheptadeca-2,16-dien-1-yl)-9-hydroxy-5,7,11,15-tetramethyl-2,14-dioxabicyclo[11.2.1]hexadec-4-en-3-one)

PDB for NP0184603 (15-(17-bromo-1,5,7,9,11,13-hexahydroxy-16-methoxy-3,6,6,10-tetramethyl-15-methylideneheptadeca-2,16-dien-1-yl)-9-hydroxy-5,7,11,15-tetramethyl-2,14-dioxabicyclo[11.2.1]hexadec-4-en-3-one)

3D PDB for NP0184603 (15-(17-bromo-1,5,7,9,11,13-hexahydroxy-16-methoxy-3,6,6,10-tetramethyl-15-methylideneheptadeca-2,16-dien-1-yl)-9-hydroxy-5,7,11,15-tetramethyl-2,14-dioxabicyclo[11.2.1]hexadec-4-en-3-one)

SMILES for NP0184603 (15-(17-bromo-1,5,7,9,11,13-hexahydroxy-16-methoxy-3,6,6,10-tetramethyl-15-methylideneheptadeca-2,16-dien-1-yl)-9-hydroxy-5,7,11,15-tetramethyl-2,14-dioxabicyclo[11.2.1]hexadec-4-en-3-one)

INCHI for NP0184603 (15-(17-bromo-1,5,7,9,11,13-hexahydroxy-16-methoxy-3,6,6,10-tetramethyl-15-methylideneheptadeca-2,16-dien-1-yl)-9-hydroxy-5,7,11,15-tetramethyl-2,14-dioxabicyclo[11.2.1]hexadec-4-en-3-one)

Structure for NP0184603 (15-(17-bromo-1,5,7,9,11,13-hexahydroxy-16-methoxy-3,6,6,10-tetramethyl-15-methylideneheptadeca-2,16-dien-1-yl)-9-hydroxy-5,7,11,15-tetramethyl-2,14-dioxabicyclo[11.2.1]hexadec-4-en-3-one)

3D Structure for NP0184603 (15-(17-bromo-1,5,7,9,11,13-hexahydroxy-16-methoxy-3,6,6,10-tetramethyl-15-methylideneheptadeca-2,16-dien-1-yl)-9-hydroxy-5,7,11,15-tetramethyl-2,14-dioxabicyclo[11.2.1]hexadec-4-en-3-one)