NP-MRD: Showing NP-Card for TC-705A (NP0006693)

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Record Information

Version

2.0

Created at

2020-12-09 03:38:48 UTC

Updated at

2021-07-15 16:55:32 UTC

NP-MRD ID

NP0006693

Secondary Accession Numbers

None

Natural Product Identification

Common Name

TC-705A

Provided By

NPAtlas

Description

TC-705A is found in Tolypocladium and Tolypocladium cylindrosporum. Based on a literature review very few articles have been published on 1-[(1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-22-(1,2-dihydroxy-2-methylpropyl)-16-hydroxy-1,2,24,24-tetramethyl-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.0²,¹³.0³,¹¹.0⁵,¹⁰.0¹⁷,¹⁹.0¹⁷,²⁷.0²⁰,²⁵]Nonacosa-3(11),5(10),6,8-tetraen-7-yl]-3-methylbutane-2,3-diol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119063D          

100107  0  0  0  0            999 V2000
  -10.3115   -1.1288   -1.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3516   -1.0205   -0.6679 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1895   -0.6524    0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5072    0.0698   -0.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5871   -2.2886   -0.4780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5326   -3.3026   -0.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6327   -2.2873    0.6652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5730   -1.2564    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7286   -0.0012    1.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7222    0.9372    1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5176    0.6883    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756    1.4182    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313    0.5851   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455   -0.6109   -0.7035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3506   -0.5606   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3609   -1.5047   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864    1.3432   -0.7917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4865    2.0866   -2.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790    2.2844    0.4111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2470    3.3223    0.2863 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1004    2.5983    0.2444 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1418    1.4865   -0.7438 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1598    2.0546   -2.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558    0.7716   -0.5913 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5182    1.7534   -1.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4430    1.2656    0.2766 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4535    0.2579    0.7516 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7512    0.7197    0.6962 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5472   -0.2056    1.3686 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9519    0.3374    1.4891 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7174   -0.5953    2.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5291    0.6920    0.1385 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7060    1.7340   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9434    1.1947    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5960   -0.4487   -0.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5749   -1.4409    0.7446 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3039   -2.0130    0.6797 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4387   -3.2363   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8084   -2.4937    2.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108   -1.0429   -0.0099 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1025   -1.4228   -0.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5688   -0.5650   -1.1574 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3864   -1.2174   -1.7320 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1778   -0.3615   -1.9183 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0325    0.5462   -0.7139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0562   -0.2252    0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120    2.7422    0.4039 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5530   -2.1872   -2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2791   -0.6024   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9048   -0.6220   -2.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2708   -0.5707    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9286    0.3728    0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0489   -1.3463    1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0013    0.9184   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0334   -2.5444   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5107   -4.0085   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1822   -2.1165    1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1344   -3.2840    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6655    0.2473    1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8204    1.9400    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7911   -1.4679   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2584   -2.5077   -0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817    2.3647   -2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514    3.0320   -2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336    1.3901   -2.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986    1.6804    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592    4.0546   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300    3.9068    1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465    2.2081    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    3.3284   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990    2.1922   -2.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2617    2.0759    1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199    0.0316    1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1356   -0.2609    2.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9057    1.2544    2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682   -0.9572    2.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    1.2234   -1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3904    2.3279   -1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1982    2.4412    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2686    1.8449   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0323    1.7270    1.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5953    0.2828    0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3219   -0.2714   -1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9561   -2.9351   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4521   -3.7089   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018   -3.9657    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0232   -1.8926    2.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600   -2.5501    2.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231   -3.5400    1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8256   -0.9003   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832   -0.5604   -1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051   -1.6639   -2.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558   -2.1255   -1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743   -0.9801   -2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031    0.3323   -2.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239   -0.4049    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214   -1.2009    0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4377    0.3429    1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241    3.4354   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0347    3.2129    1.3419 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
  2  4  1  6  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  6  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  1  0  0  0
 19 47  1  0  0  0  0
 16  8  1  0  0  0  0
 45 17  1  0  0  0  0
 15 11  1  0  0  0  0
 45 22  1  0  0  0  0
 47 12  1  0  0  0  0
 26 24  1  0  0  0  0
 40 27  1  0  0  0  0
 42 24  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  3 51  1  0  0  0  0
  3 52  1  0  0  0  0
  3 53  1  0  0  0  0
  4 54  1  0  0  0  0
  5 55  1  6  0  0  0
  6 56  1  0  0  0  0
  7 57  1  0  0  0  0
  7 58  1  0  0  0  0
  9 59  1  0  0  0  0
 10 60  1  0  0  0  0
 14 61  1  0  0  0  0
 16 62  1  0  0  0  0
 18 63  1  0  0  0  0
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 47100  1  0  0  0  0
M  END

     RDKit          3D

100107  0  0  0  0  0  0  0  0999 V2000
  -10.3115   -1.1288   -1.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3516   -1.0205   -0.6679 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1895   -0.6524    0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5072    0.0698   -0.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5871   -2.2886   -0.4780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5326   -3.3026   -0.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6327   -2.2873    0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5730   -1.2564    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7286   -0.0012    1.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7222    0.9372    1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5176    0.6883    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756    1.4182    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313    0.5851   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1418    1.4865   -0.7438 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1598    2.0546   -2.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4535    0.2579    0.7516 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7512    0.7197    0.6962 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5472   -0.2056    1.3686 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9519    0.3374    1.4891 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7174   -0.5953    2.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5291    0.6920    0.1385 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7060    1.7340   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9434    1.1947    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5960   -0.4487   -0.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5749   -1.4409    0.7446 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3039   -2.0130    0.6797 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4387   -3.2363   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8084   -2.4937    2.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108   -1.0429   -0.0099 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1025   -1.4228   -0.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012119063D          

100107  0  0  0  0            999 V2000
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 37 38  1  6  0  0  0
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 45 46  1  1  0  0  0
 19 47  1  0  0  0  0
 16  8  1  0  0  0  0
 45 17  1  0  0  0  0
 15 11  1  0  0  0  0
 45 22  1  0  0  0  0
 47 12  1  0  0  0  0
 26 24  1  0  0  0  0
 40 27  1  0  0  0  0
 42 24  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  3 51  1  0  0  0  0
  3 52  1  0  0  0  0
  3 53  1  0  0  0  0
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  5 55  1  6  0  0  0
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  7 57  1  0  0  0  0
  7 58  1  0  0  0  0
  9 59  1  0  0  0  0
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 47100  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006693

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])C1=C([H])C([H])=C2C(N([H])C3=C2C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@@]4(O[H])[C@@]56O[C@]5([H])[C@]5([H])O[C@@]([H])(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]5([H])O[C@@]6([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]32C([H])([H])[H])[C@@]([H])(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])=C1[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H53NO9/c1-31(2,41)23(39)16-18-9-10-20-21-17-19-11-14-36(43)34(7,35(19,8)26(21)38-22(20)15-18)13-12-24-37(36)29(46-37)25-28(44-24)33(5,6)47-30(45-25)27(40)32(3,4)42/h9-10,15,19,23-25,27-30,38-43H,11-14,16-17H2,1-8H3/t19-,23+,24-,25+,27+,28-,29+,30-,34+,35+,36-,37-/m0/s1

> <INCHI_KEY>
LOAAXZPIUCSKPC-DEXSRPMOSA-N

> <FORMULA>
C37H53NO9

> <MOLECULAR_WEIGHT>
655.829

> <EXACT_MASS>
655.372032291

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
74.48257698117

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-[(1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-22-[(1S)-1,2-dihydroxy-2-methylpropyl]-16-hydroxy-1,2,24,24-tetramethyl-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.0^{2,13}.0^{3,11}.0^{5,10}.0^{17,19}.0^{17,27}.0^{20,25}]nonacosa-3(11),5,7,9-tetraen-7-yl]-3-methylbutane-2,3-diol

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.058250749999998

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.120108249051473

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.246391689748949

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0939952445255194

> <JCHEM_POLAR_SURFACE_AREA>
157.16

> <JCHEM_REFRACTIVITY>
172.37789999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-[(1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-22-[(1S)-1,2-dihydroxy-2-methylpropyl]-16-hydroxy-1,2,24,24-tetramethyl-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.0^{2,13}.0^{3,11}.0^{5,10}.0^{17,19}.0^{17,27}.0^{20,25}]nonacosa-3(11),5,7,9-tetraen-7-yl]-3-methylbutane-2,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

100107  0  0  0  0  0  0  0  0999 V2000
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 46 98  1  0
 47 99  1  0
 47100  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0     -10.312  -1.129  -1.862  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.352  -1.020  -0.668  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.190  -0.652   0.532  0.00  0.00           C+0
HETATM    4  O   UNK     0      -8.507   0.070  -0.943  0.00  0.00           O+0
HETATM    5  C   UNK     0      -8.587  -2.289  -0.478  0.00  0.00           C+0
HETATM    6  O   UNK     0      -9.533  -3.303  -0.212  0.00  0.00           O+0
HETATM    7  C   UNK     0      -7.633  -2.287   0.665  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.573  -1.256   0.591  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.729  -0.001   1.148  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.722   0.937   1.058  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.518   0.688   0.419  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.376   1.418   0.186  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.531   0.585  -0.518  0.00  0.00           C+0
HETATM   14  N   UNK     0      -3.146  -0.611  -0.704  0.00  0.00           N+0
HETATM   15  C   UNK     0      -4.351  -0.561  -0.140  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.361  -1.505  -0.051  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.286   1.343  -0.792  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.486   2.087  -2.078  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.279   2.284   0.411  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.247   3.322   0.286  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.100   2.598   0.244  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.142   1.486  -0.744  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.160   2.055  -2.040  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.456   0.772  -0.591  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.518   1.753  -1.022  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.443   1.266   0.277  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.454   0.258   0.752  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.751   0.720   0.696  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.547  -0.206   1.369  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.952   0.337   1.489  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.717  -0.595   2.159  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.529   0.692   0.139  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.706   1.734  -0.583  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.943   1.195   0.360  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.596  -0.449  -0.649  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.575  -1.441   0.745  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.304  -2.013   0.680  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.439  -3.236  -0.228  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.808  -2.494   2.001  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.411  -1.043  -0.010  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.103  -1.423  -0.160  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.569  -0.565  -1.157  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.386  -1.217  -1.732  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.178  -0.362  -1.918  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.033   0.546  -0.714  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.056  -0.225   0.587  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.712   2.742   0.404  0.00  0.00           C+0
HETATM   48  H   UNK     0     -10.553  -2.187  -2.026  0.00  0.00           H+0
HETATM   49  H   UNK     0     -11.279  -0.602  -1.625  0.00  0.00           H+0
HETATM   50  H   UNK     0      -9.905  -0.622  -2.751  0.00  0.00           H+0
HETATM   51  H   UNK     0     -11.271  -0.571   0.258  0.00  0.00           H+0
HETATM   52  H   UNK     0      -9.929   0.373   0.904  0.00  0.00           H+0
HETATM   53  H   UNK     0     -10.049  -1.346   1.390  0.00  0.00           H+0
HETATM   54  H   UNK     0      -9.001   0.918  -0.826  0.00  0.00           H+0
HETATM   55  H   UNK     0      -8.033  -2.544  -1.407  0.00  0.00           H+0
HETATM   56  H   UNK     0      -9.511  -4.008  -0.883  0.00  0.00           H+0
HETATM   57  H   UNK     0      -8.182  -2.116   1.609  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.134  -3.284   0.805  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.665   0.247   1.668  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.820   1.940   1.492  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.791  -1.468  -1.195  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.258  -2.508  -0.486  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.582   2.365  -2.123  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.951   3.032  -2.166  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.334   1.390  -2.910  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.099   1.680   1.306  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.359   4.055  -0.509  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.230   3.907   1.254  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.246   2.208   1.287  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.888   3.328  -0.040  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.099   2.192  -2.348  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.262   2.076   1.021  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.220   0.032   1.813  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.136  -0.261   2.415  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.906   1.254   2.107  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.168  -0.957   2.902  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.945   1.223  -1.242  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.390   2.328  -1.245  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.198   2.441   0.086  0.00  0.00           H+0
HETATM   80  H   UNK     0      10.269   1.845  -0.480  0.00  0.00           H+0
HETATM   81  H   UNK     0      10.032   1.727   1.331  0.00  0.00           H+0
HETATM   82  H   UNK     0      10.595   0.283   0.411  0.00  0.00           H+0
HETATM   83  H   UNK     0       8.322  -0.271  -1.577  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.956  -2.935  -1.146  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.452  -3.709  -0.392  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.102  -3.966   0.294  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.023  -1.893   2.461  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.660  -2.550   2.741  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.423  -3.540   1.947  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.826  -0.900  -1.050  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.383  -0.560  -1.944  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.605  -1.664  -2.751  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.056  -2.126  -1.144  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.674  -0.980  -2.175  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.403   0.332  -2.775  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.124  -0.405   0.906  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.421  -1.201   0.551  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.438   0.343   1.415  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.924   3.435  -0.418  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.035   3.213   1.342  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3    4    5                                             
CONECT    3    2   51   52   53                                             
CONECT    4    2   54                                                       
CONECT    5    2    6    7   55                                             
CONECT    6    5   56                                                       
CONECT    7    5    8   57   58                                             
CONECT    8    7    9   16                                                  
CONECT    9    8   10   59                                                  
CONECT   10    9   11   60                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13   47                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15   61                                                  
CONECT   15   14   16   11                                                  
CONECT   16   15    8   62                                                  
CONECT   17   13   18   19   45                                             
CONECT   18   17   63   64   65                                             
CONECT   19   17   20   47   66                                             
CONECT   20   19   21   67   68                                             
CONECT   21   20   22   69   70                                             
CONECT   22   21   23   24   45                                             
CONECT   23   22   71                                                       
CONECT   24   22   25   26   42                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   24   72                                             
CONECT   27   26   28   40   73                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   36   74                                             
CONECT   30   29   31   32   75                                             
CONECT   31   30   76                                                       
CONECT   32   30   33   34   35                                             
CONECT   33   32   77   78   79                                             
CONECT   34   32   80   81   82                                             
CONECT   35   32   83                                                       
CONECT   36   29   37                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37   84   85   86                                             
CONECT   39   37   87   88   89                                             
CONECT   40   37   41   27   90                                             
CONECT   41   40   42                                                       
CONECT   42   41   43   24   91                                             
CONECT   43   42   44   92   93                                             
CONECT   44   43   45   94   95                                             
CONECT   45   44   46   17   22                                             
CONECT   46   45   96   97   98                                             
CONECT   47   19   12   99  100                                             
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    6                                                            
CONECT   57    7                                                            
CONECT   58    7                                                            
CONECT   59    9                                                            
CONECT   60   10                                                            
CONECT   61   14                                                            
CONECT   62   16                                                            
CONECT   63   18                                                            
CONECT   64   18                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   21                                                            
CONECT   71   23                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   33                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   38                                                            
CONECT   85   38                                                            
CONECT   86   38                                                            
CONECT   87   39                                                            
CONECT   88   39                                                            
CONECT   89   39                                                            
CONECT   90   40                                                            
CONECT   91   42                                                            
CONECT   92   43                                                            
CONECT   93   43                                                            
CONECT   94   44                                                            
CONECT   95   44                                                            
CONECT   96   46                                                            
CONECT   97   46                                                            
CONECT   98   46                                                            
CONECT   99   47                                                            
CONECT  100   47                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  214    0
END

RDKit          3D

100107  0  0  0  0  0  0  0  0999 V2000
  -10.3115   -1.1288   -1.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3516   -1.0205   -0.6679 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1895   -0.6524    0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5072    0.0698   -0.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5871   -2.2886   -0.4780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5326   -3.3026   -0.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6327   -2.2873    0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5730   -1.2564    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7286   -0.0012    1.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7222    0.9372    1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5176    0.6883    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756    1.4182    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313    0.5851   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455   -0.6109   -0.7035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3506   -0.5606   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3609   -1.5047   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864    1.3432   -0.7917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4865    2.0866   -2.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790    2.2844    0.4111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2470    3.3223    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004    2.5983    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    1.4865   -0.7438 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1598    2.0546   -2.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558    0.7716   -0.5913 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5182    1.7534   -1.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4430    1.2656    0.2766 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4535    0.2579    0.7516 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7512    0.7197    0.6962 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5472   -0.2056    1.3686 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9519    0.3374    1.4891 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7174   -0.5953    2.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5291    0.6920    0.1385 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7060    1.7340   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9434    1.1947    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5960   -0.4487   -0.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5749   -1.4409    0.7446 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3039   -2.0130    0.6797 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4387   -3.2363   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8084   -2.4937    2.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108   -1.0429   -0.0099 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1025   -1.4228   -0.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5688   -0.5650   -1.1574 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3864   -1.2174   -1.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1778   -0.3615   -1.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325    0.5462   -0.7139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0562   -0.2252    0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120    2.7422    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5530   -2.1872   -2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2791   -0.6024   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9048   -0.6220   -2.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2708   -0.5707    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9286    0.3728    0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0489   -1.3463    1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0013    0.9184   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0334   -2.5444   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5107   -4.0085   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1822   -2.1165    1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1344   -3.2840    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6655    0.2473    1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8204    1.9400    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7911   -1.4679   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2584   -2.5077   -0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817    2.3647   -2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514    3.0320   -2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336    1.3901   -2.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9561   -2.9351   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4521   -3.7089   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018   -3.9657    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4231   -3.5400    1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8256   -0.9003   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832   -0.5604   -1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051   -1.6639   -2.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558   -2.1255   -1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743   -0.9801   -2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1239   -0.4049    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9241    3.4354   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0347    3.2129    1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
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 47100  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₇H₅₃NO₉

Average Mass

655.8290 Da

Monoisotopic Mass

655.37203 Da

IUPAC Name

(2R)-1-[(1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-22-[(1S)-1,2-dihydroxy-2-methylpropyl]-16-hydroxy-1,2,24,24-tetramethyl-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.0^{2,13}.0^{3,11}.0^{5,10}.0^{17,19}.0^{17,27}.0^{20,25}]nonacosa-3(11),5,7,9-tetraen-7-yl]-3-methylbutane-2,3-diol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)(O)C(O)CC1=CC2=C(C=C1)C1=C(N2)[C@@]2(C)[C@H](C1)CC[C@@]1(O)[C@@]34O[C@@H]3[C@@H]3O[C@@H](OC(C)(C)[C@H]3O[C@H]4CC[C@]21C)C(O)C(C)(C)O

InChI Identifier

InChI=1S/C37H53NO9/c1-31(2,41)23(39)16-18-9-10-20-21-17-19-11-14-36(43)34(7,35(19,8)26(21)38-22(20)15-18)13-12-24-37(36)29(46-37)25-28(44-24)33(5,6)47-30(45-25)27(40)32(3,4)42/h9-10,15,19,23-25,27-30,38-43H,11-14,16-17H2,1-8H3/t19-,23?,24-,25+,27?,28-,29+,30-,34+,35+,36-,37-/m0/s1

InChI Key

LOAAXZPIUCSKPC-DEXSRPMOSA-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

Species Name	Source	Reference
Tolypocladium	NPAtlas	17183517
Tolypocladium cylindrosporum	LOTUS Database	35616633

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	3.5	ALOGPS
logP	3.06	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	12.25	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	157.16 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	172.38 m³·mol⁻¹	ChemAxon
Polarizability	74.48 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA003349

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28283830

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102159266

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for TC-705A (NP0006693)

MOL for NP0006693 (TC-705A)

3D MOL for NP0006693 (TC-705A)

3D SDF for NP0006693 (TC-705A)

3D-SDF for NP0006693 (TC-705A)

PDB for NP0006693 (TC-705A)

3D PDB for NP0006693 (TC-705A)

SMILES for NP0006693 (TC-705A)

INCHI for NP0006693 (TC-705A)

Structure for NP0006693 (TC-705A)

3D Structure for NP0006693 (TC-705A)