NP-MRD: Showing NP-Card for (7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,22r)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,29,30-trioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-9,19,25-trien-13-yl acetate (NP0198721)

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Record Information

Version

2.0

Created at

2022-09-04 17:12:51 UTC

Updated at

2022-09-04 17:12:51 UTC

NP-MRD ID

NP0198721

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,22r)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,29,30-trioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-9,19,25-trien-13-yl acetate

Description

Based on a literature review very few articles have been published on (7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,22R)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,29,30-trioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]Triaconta-9,19,25-trien-13-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108193D          

102105  0  0  0  0            999 V2000
   -1.0793   -5.0981    1.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546   -5.0052    0.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264   -3.6932    0.2787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1948   -3.6205   -1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -3.9839   -1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0176   -3.5664   -0.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788   -2.3685   -0.2233 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8131   -1.3985    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867   -2.4815    0.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673   -1.1796    0.4572 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8452   -1.1415    0.7275 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9839   -1.4343    2.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4319    0.2829    0.5628 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7241    0.2092    0.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4742    0.9427   -0.3210 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5123    2.2560   -0.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158    2.4651   -1.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977    2.0028   -2.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736    0.5037   -2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3809   -0.2167   -3.8032 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167   -0.0768   -1.4479 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9962   -0.6982   -0.9631 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3240   -1.8159   -1.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2226   -2.2859   -2.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917    3.0827   -1.5118 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    4.4068   -1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301    5.3245   -1.8818 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327    4.9947    0.3130 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1888    4.3010    1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353    5.1584    0.9561 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6318    4.1577    1.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785    3.3057    1.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781    3.1849    0.6401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2431    4.2516    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9241    1.8330    0.6803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2109    0.9244    1.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2488    1.3547   -0.6976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0244    1.0137   -1.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3594    0.3591   -0.8013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5271    0.0148   -2.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3252   -0.8149    0.1064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4387   -0.5644    1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6845   -2.1331   -0.5251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1229   -2.2478   -0.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6862   -2.4709   -1.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1617   -2.5940   -2.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9284   -2.5751   -2.8888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792   -3.3549    0.2202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8037   -3.4209    1.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -6.1774    2.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   -4.4470    2.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -4.8625    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756   -3.0680    1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7318   -3.2827   -1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542   -4.6175   -2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036   -1.8239    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674   -1.3714   -0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826   -0.3833    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780   -0.6298    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4426   -1.8966    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291   -0.5744    2.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5812   -2.4061    2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917   -1.3539    2.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4833    0.8111    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3939    0.2773    0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5573    1.0240    0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6305    2.4094   -3.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252   -0.8767   -1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674    0.1736   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910    2.6141   -1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    6.0306    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347    3.2249    1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014    4.6887    2.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2655    4.3616    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8787    6.1869    1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240    5.1558    0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553    4.0861    2.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6577    2.6529    2.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5150    3.1914   -0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525    3.8522    0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3167    4.5808   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0762    5.0958    1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782    2.0363    1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766    0.8672    2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6646    2.2891   -1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919    1.7838   -2.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685    1.0617   -0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938   -0.0132   -1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3046    0.9682   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176   -0.5102   -2.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3994   -0.8664    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7262    0.5336    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3754   -1.0753    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0839   -0.7364    2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861   -2.1961   -1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6826   -2.8943   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3004   -3.4536   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5934   -1.7046   -2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215   -4.2126   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6920   -4.5121    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409   -2.8786    2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8720   -3.2224    1.7367 H   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  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  1  0  0  0  0
 37 38  1  0  0  0  0
 37 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
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 43 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48  3  1  0  0  0  0
 23  7  1  0  0  0  0
 22 10  1  0  0  0  0
 21 15  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  3 53  1  1  0  0  0
  4 54  1  0  0  0  0
  5 55  1  0  0  0  0
  8 56  1  0  0  0  0
  8 57  1  0  0  0  0
  8 58  1  0  0  0  0
 10 59  1  1  0  0  0
 11 60  1  6  0  0  0
 12 61  1  0  0  0  0
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 49101  1  0  0  0  0
 49102  1  0  0  0  0
M  END

     RDKit          3D

102105  0  0  0  0  0  0  0  0999 V2000
   -1.0793   -5.0981    1.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546   -5.0052    0.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264   -3.6932    0.2787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1948   -3.6205   -1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -3.9839   -1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0176   -3.5664   -0.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788   -2.3685   -0.2233 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8131   -1.3985    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867   -2.4815    0.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673   -1.1796    0.4572 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8452   -1.1415    0.7275 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9839   -1.4343    2.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4319    0.2829    0.5628 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7241    0.2092    0.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4742    0.9427   -0.3210 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5123    2.2560   -0.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158    2.4651   -1.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977    2.0028   -2.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736    0.5037   -2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3809   -0.2167   -3.8032 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167   -0.0768   -1.4479 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9962   -0.6982   -0.9631 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3240   -1.8159   -1.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2226   -2.2859   -2.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917    3.0827   -1.5118 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    4.4068   -1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301    5.3245   -1.8818 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327    4.9947    0.3130 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1888    4.3010    1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353    5.1584    0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318    4.1577    1.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785    3.3057    1.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781    3.1849    0.6401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2431    4.2516    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9241    1.8330    0.6803 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042108193D          

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M  END
> <DATABASE_ID>
NP0198721

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@@]2([H])OC3=C([H])C(=O)[C@]2([H])[C@@]2([H])C(=O)[C@](O[C@@]2([H])[C@]1([H])C([H])([H])[H])(O\C([H])=C([H])/[C@]([H])(OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(\C([H])=C([H])/C([H])([H])[C@]([H])(C(=O)N3[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H53NO12/c1-16-11-10-12-17(2)35(44)37-25-15-23(39)26-27-32(21(6)30(42)33(26)48-25)49-36(8,34(27)43)46-14-13-24(45-9)18(3)31(47-22(7)38)20(5)29(41)19(4)28(16)40/h10-11,13-21,24,26-33,40-42H,12H2,1-9H3,(H,37,44)/b11-10-,14-13-/t16-,17+,18+,19+,20+,21+,24-,26+,27+,28-,29+,30+,31+,32-,33-,36-/m0/s1

> <INCHI_KEY>
CVDSWJQOJFOUDK-MCHQQUOTSA-N

> <FORMULA>
C36H53NO12

> <MOLECULAR_WEIGHT>
691.815

> <EXACT_MASS>
691.356776151

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
72.41497898872788

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4S,5R,7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,22R,28R)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,29,30-trioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-9,19,25-trien-13-yl acetate

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.6631360749999984

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.528615919506766

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.921603900236603

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9853271482592856

> <JCHEM_POLAR_SURFACE_AREA>
187.14999999999995

> <JCHEM_REFRACTIVITY>
187.9008

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4S,5R,7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,22R,28R)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,29,30-trioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-9,19,25-trien-13-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

102105  0  0  0  0  0  0  0  0999 V2000
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 28 71  1  6
 29 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  6
 34 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  1
 36 84  1  0
 37 85  1  6
 38 86  1  0
 38 87  1  0
 38 88  1  0
 39 89  1  1
 40 90  1  0
 41 91  1  1
 42 92  1  0
 42 93  1  0
 42 94  1  0
 43 95  1  6
 46 96  1  0
 46 97  1  0
 46 98  1  0
 48 99  1  6
 49100  1  0
 49101  1  0
 49102  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -1.079  -5.098   1.968  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.755  -5.005   0.791  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.826  -3.693   0.279  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.195  -3.620  -1.055  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.083  -3.984  -1.258  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.018  -3.566  -0.380  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.679  -2.369  -0.223  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.813  -1.399   0.456  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.887  -2.482   0.517  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.367  -1.180   0.457  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.845  -1.141   0.728  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.984  -1.434   2.231  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.432   0.283   0.563  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.724   0.209   0.068  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.474   0.943  -0.321  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.512   2.256  -0.696  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.616   2.465  -1.822  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.198   2.003  -2.886  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.274   0.504  -2.787  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.381  -0.217  -3.803  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.217  -0.077  -1.448  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.996  -0.698  -0.963  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.324  -1.816  -1.482  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.223  -2.286  -2.580  0.00  0.00           O+0
HETATM   25  N   UNK     0       2.392   3.083  -1.512  0.00  0.00           N+0
HETATM   26  C   UNK     0       2.198   4.407  -1.035  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.830   5.324  -1.882  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.333   4.995   0.313  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.189   4.301   1.285  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.935   5.158   0.956  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.632   4.158   1.966  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.379   3.306   1.869  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.178   3.185   0.640  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.243   4.252   0.523  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.924   1.833   0.680  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.211   0.924   1.442  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.249   1.355  -0.698  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.024   1.014  -1.497  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.359   0.359  -0.801  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.527   0.015  -2.151  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.325  -0.815   0.106  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.439  -0.564   1.151  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.684  -2.133  -0.525  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.123  -2.248  -0.655  0.00  0.00           O+0
HETATM   45  C   UNK     0      -5.686  -2.471  -1.889  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.162  -2.594  -2.091  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.928  -2.575  -2.889  0.00  0.00           O+0
HETATM   48  C   UNK     0      -3.279  -3.355   0.220  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.804  -3.421   1.646  0.00  0.00           C+0
HETATM   50  H   UNK     0      -1.100  -6.177   2.269  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.446  -4.447   2.748  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.001  -4.862   1.814  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.376  -3.068   1.033  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.732  -3.283  -1.928  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.254  -4.617  -2.160  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.604  -1.824   1.485  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.167  -1.371  -0.115  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.083  -0.383   0.619  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.878  -0.630   1.257  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.443  -1.897   0.227  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.529  -0.574   2.780  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.581  -2.406   2.509  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.092  -1.354   2.444  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.483   0.811   1.530  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.394   0.277   0.774  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.557   1.024   0.377  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.630   2.409  -3.789  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.025  -0.877  -1.454  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.267   0.174  -0.887  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.391   2.614  -1.600  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.763   6.031   0.187  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.935   3.225   1.320  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.101   4.689   2.313  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.266   4.362   0.989  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.879   6.187   1.414  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.224   5.156   0.113  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.255   4.086   2.860  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.658   2.653   2.719  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.515   3.191  -0.249  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.252   3.852   0.791  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.317   4.581  -0.537  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.076   5.096   1.228  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.878   2.036   1.211  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.577   0.867   2.351  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.665   2.289  -1.219  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.792   1.784  -2.233  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.169   1.062  -0.756  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.994  -0.013  -1.893  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.305   0.968  -0.587  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.818  -0.510  -2.536  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.399  -0.866   0.673  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.726   0.534   1.151  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.375  -1.075   0.878  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.084  -0.736   2.181  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.286  -2.196  -1.536  0.00  0.00           H+0
HETATM   96  H   UNK     0      -7.683  -2.894  -1.160  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.300  -3.454  -2.803  0.00  0.00           H+0
HETATM   98  H   UNK     0      -7.593  -1.705  -2.578  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.821  -4.213  -0.320  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.692  -4.512   1.926  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.141  -2.879   2.316  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.872  -3.222   1.737  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   48   53                                             
CONECT    4    3    5   54                                                  
CONECT    5    4    6   55                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   23                                             
CONECT    8    7   56   57   58                                             
CONECT    9    7   10                                                       
CONECT   10    9   11   22   59                                             
CONECT   11   10   12   13   60                                             
CONECT   12   11   61   62   63                                             
CONECT   13   11   14   15   64                                             
CONECT   14   13   65                                                       
CONECT   15   13   16   21   66                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19   67                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   15   68                                             
CONECT   22   21   23   10   69                                             
CONECT   23   22   24    7                                                  
CONECT   24   23                                                            
CONECT   25   17   26   70                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   71                                             
CONECT   29   28   72   73   74                                             
CONECT   30   28   31   75   76                                             
CONECT   31   30   32   77                                                  
CONECT   32   31   33   78                                                  
CONECT   33   32   34   35   79                                             
CONECT   34   33   80   81   82                                             
CONECT   35   33   36   37   83                                             
CONECT   36   35   84                                                       
CONECT   37   35   38   39   85                                             
CONECT   38   37   86   87   88                                             
CONECT   39   37   40   41   89                                             
CONECT   40   39   90                                                       
CONECT   41   39   42   43   91                                             
CONECT   42   41   92   93   94                                             
CONECT   43   41   44   48   95                                             
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45   96   97   98                                             
CONECT   47   45                                                            
CONECT   48   43   49    3   99                                             
CONECT   49   48  100  101  102                                             
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   12                                                            
CONECT   62   12                                                            
CONECT   63   12                                                            
CONECT   64   13                                                            
CONECT   65   14                                                            
CONECT   66   15                                                            
CONECT   67   18                                                            
CONECT   68   21                                                            
CONECT   69   22                                                            
CONECT   70   25                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
CONECT   86   38                                                            
CONECT   87   38                                                            
CONECT   88   38                                                            
CONECT   89   39                                                            
CONECT   90   40                                                            
CONECT   91   41                                                            
CONECT   92   42                                                            
CONECT   93   42                                                            
CONECT   94   42                                                            
CONECT   95   43                                                            
CONECT   96   46                                                            
CONECT   97   46                                                            
CONECT   98   46                                                            
CONECT   99   48                                                            
CONECT  100   49                                                            
CONECT  101   49                                                            
CONECT  102   49                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  210    0
END

RDKit          3D

102105  0  0  0  0  0  0  0  0999 V2000
   -1.0793   -5.0981    1.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546   -5.0052    0.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264   -3.6932    0.2787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1948   -3.6205   -1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -3.9839   -1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0176   -3.5664   -0.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788   -2.3685   -0.2233 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8131   -1.3985    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867   -2.4815    0.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673   -1.1796    0.4572 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8452   -1.1415    0.7275 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9839   -1.4343    2.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4319    0.2829    0.5628 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7241    0.2092    0.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4742    0.9427   -0.3210 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5123    2.2560   -0.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158    2.4651   -1.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977    2.0028   -2.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736    0.5037   -2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3809   -0.2167   -3.8032 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167   -0.0768   -1.4479 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9962   -0.6982   -0.9631 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3240   -1.8159   -1.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2226   -2.2859   -2.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917    3.0827   -1.5118 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    4.4068   -1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301    5.3245   -1.8818 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327    4.9947    0.3130 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1888    4.3010    1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353    5.1584    0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318    4.1577    1.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785    3.3057    1.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781    3.1849    0.6401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2431    4.2516    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9241    1.8330    0.6803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2109    0.9244    1.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2488    1.3547   -0.6976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0244    1.0137   -1.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3594    0.3591   -0.8013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5271    0.0148   -2.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3252   -0.8149    0.1064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4387   -0.5644    1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6845   -2.1331   -0.5251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1229   -2.2478   -0.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6862   -2.4709   -1.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1617   -2.5940   -2.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9284   -2.5751   -2.8888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792   -3.3549    0.2202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8037   -3.4209    1.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -6.1774    2.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   -4.4470    2.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -4.8625    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7318   -3.2827   -1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542   -4.6175   -2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036   -1.8239    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674   -1.3714   -0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826   -0.3833    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780   -0.6298    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4426   -1.8966    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291   -0.5744    2.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5812   -2.4061    2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2655    4.3616    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2525    3.8522    0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3167    4.5808   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0762    5.0958    1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782    2.0363    1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766    0.8672    2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6646    2.2891   -1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919    1.7838   -2.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685    1.0617   -0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938   -0.0132   -1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3046    0.9682   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176   -0.5102   -2.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3994   -0.8664    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7262    0.5336    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3754   -1.0753    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0839   -0.7364    2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861   -2.1961   -1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6826   -2.8943   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3004   -3.4536   -2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5934   -1.7046   -2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215   -4.2126   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6920   -4.5121    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409   -2.8786    2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8720   -3.2224    1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  4  5  2  0
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 49102  1  0
M  END

View in JSmol

Synonyms

Value	Source
(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,22R)-2,15,17-Trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,29,30-trioxa-24-azatetracyclo[23.3.1.1,.0,]triaconta-9,19,25-trien-13-yl acetic acid	Generator

Chemical Formula

C₃₆H₅₃NO₁₂

Average Mass

691.8150 Da

Monoisotopic Mass

691.35678 Da

IUPAC Name

(1S,2R,3R,4S,5R,7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,22R,28R)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,29,30-trioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-9,19,25-trien-13-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@@]2([H])OC3=C([H])C(=O)[C@]2([H])[C@@]2([H])C(=O)[C@](O[C@@]2([H])[C@]1([H])C([H])([H])[H])(O\C([H])=C([H])/[C@]([H])(OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(\C([H])=C([H])/C([H])([H])[C@]([H])(C(=O)N3[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C36H53NO12/c1-16-11-10-12-17(2)35(44)37-25-15-23(39)26-27-32(21(6)30(42)33(26)48-25)49-36(8,34(27)43)46-14-13-24(45-9)18(3)31(47-22(7)38)20(5)29(41)19(4)28(16)40/h10-11,13-21,24,26-33,40-42H,12H2,1-9H3,(H,37,44)/b11-10-,14-13-/t16-,17+,18+,19+,20+,21+,24-,26+,27+,28-,29+,30+,31+,32-,33-,36-/m0/s1

InChI Key

CVDSWJQOJFOUDK-MCHQQUOTSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.87	ALOGPS
logP	2.66	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	10.92	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	187.15 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	187.9 m³·mol⁻¹	ChemAxon
Polarizability	72.41 Å³	ChemAxon
Number of Rings	4	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 (7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,22r)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,29,30-trioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-9,19,25-trien-13-yl acetate (NP0198721)

MOL for NP0198721 ((7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,22r)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,29,30-trioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-9,19,25-trien-13-yl acetate)

3D MOL for NP0198721 ((7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,22r)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,29,30-trioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-9,19,25-trien-13-yl acetate)

3D SDF for NP0198721 ((7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,22r)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,29,30-trioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-9,19,25-trien-13-yl acetate)

3D-SDF for NP0198721 ((7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,22r)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,29,30-trioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-9,19,25-trien-13-yl acetate)

PDB for NP0198721 ((7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,22r)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,29,30-trioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-9,19,25-trien-13-yl acetate)

3D PDB for NP0198721 ((7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,22r)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,29,30-trioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-9,19,25-trien-13-yl acetate)

SMILES for NP0198721 ((7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,22r)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,29,30-trioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-9,19,25-trien-13-yl acetate)

INCHI for NP0198721 ((7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,22r)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,29,30-trioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-9,19,25-trien-13-yl acetate)

Structure for NP0198721 ((7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,22r)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,29,30-trioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-9,19,25-trien-13-yl acetate)

3D Structure for NP0198721 ((7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,22r)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27-trioxo-8,29,30-trioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-9,19,25-trien-13-yl acetate)