NP-MRD: Showing NP-Card for Lolitrem N 10-O-propionate (NP0001820)

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Record Information

Version

2.0

Created at

2020-10-21 16:45:31 UTC

Updated at

2021-07-15 16:45:21 UTC

NP-MRD ID

NP0001820

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lolitrem N 10-O-propionate

Provided By

NPAtlas

Description

(2S,3R,6S,8S,9R,12S,13S,16S,22S,26R)-13-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³¹.0²⁰,²⁸.0²²,²⁶]Dotriaconta-1(18),19(31),20(28),29-tetraen-9-yl propanoate belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Lolitrem N 10-O-propionate is found in Neotyphodium. Based on a literature review very few articles have been published on (2S,3R,6S,8S,9R,12S,13S,16S,22S,26R)-13-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.0²,¹⁶.0³,¹³.0⁶,¹².0¹⁰,¹².0¹⁹,³¹.0²⁰,²⁸.0²²,²⁶]Dotriaconta-1(18),19(31),20(28),29-tetraen-9-yl propanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117063D          

102110  0  0  0  0            999 V2000
   -9.9467    2.7927   -2.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9059    2.6465   -1.2809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9283    1.5699   -1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0375    0.9067   -2.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9020    1.2831   -0.7334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9210    0.2593   -0.9606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5451    0.8447   -1.0877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4717    2.0467   -0.2514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6885    0.8160    0.0658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2197    0.0183    1.1690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2926   -0.3991    2.2425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9930    0.4073    2.2777 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3789    0.2322    0.8899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3489   -1.2208    0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    0.7943    0.8588 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1528    2.1645    1.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397   -0.0727    1.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2510   -0.9964    2.4216 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496   -1.3323    2.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426   -2.2098    3.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6876   -2.3681    2.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2764   -1.6348    1.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274   -0.7650    1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670   -0.6126    1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097    0.1944    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9257    1.2282   -0.2878 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4981    0.8311   -0.5703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3059    1.6882   -1.4369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7076    1.0440   -1.4501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2374    1.0609   -0.0268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0086    2.4004    0.3915 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1361    0.0205    0.0199 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5714    0.3572    0.1884 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4257   -0.6577    0.8581 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6958   -1.7556    1.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863   -2.8182    1.7619 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3986   -1.0570   -0.1979 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7448   -0.3894    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6465   -2.5328   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9239   -0.6043   -1.4248 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1865    0.5303   -1.1865 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0296    1.7935   -1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437    0.6415   -2.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8392   -1.1345    0.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0710   -0.7497    0.1223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8609   -1.9681   -0.3059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1532   -2.7636   -1.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0997   -2.8975    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1016   -1.5942   -0.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2327    1.8297   -2.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6310    3.4763   -3.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9003    3.2140   -1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4041    2.4392   -0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3993    3.6282   -1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2028   -0.1976   -1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2627    1.1377   -2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0829    0.5613    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7322   -0.2164    3.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324   -1.4808    2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374    1.4555    2.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528    0.0265    3.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087   -1.6203    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534   -1.5661    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360   -1.7731    1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581    2.2500    1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236    2.9853    0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727    2.4273    2.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612   -1.4131    3.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774   -2.7937    3.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229   -3.0529    3.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107    1.0128   -1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    2.2224    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619   -0.1755   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568    1.5862   -2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626    2.7521   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059    1.6864   -2.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5823    0.0083   -1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371    3.0331   -0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9062   -0.5101   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    1.0037   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6698    1.3587    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0090   -0.1518    1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6875    0.3256    0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5170   -1.1418    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1421    0.0914   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7625   -3.1408   -0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3059   -2.6634   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2745   -2.8630    0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7621    1.6319   -2.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5342    2.0355   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4059    2.6754   -1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9290   -0.3660   -2.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2581    1.2082   -1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5894    1.2100   -3.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6382   -0.3192    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7064   -3.7247   -1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1906   -2.2755   -2.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1167   -3.0525   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7552   -2.4466    1.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1590   -3.2323    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5031   -3.8432    0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7159   -1.2900   -0.1066 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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 10 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  6  0  0  0
 45  6  1  0  0  0  0
  9  7  1  0  0  0  0
 30 13  1  0  0  0  0
 41 33  1  0  0  0  0
 30  9  1  0  0  0  0
 27 15  1  0  0  0  0
 25 17  2  0  0  0  0
 24 19  1  0  0  0  0
 35 22  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
  2 53  1  0  0  0  0
  2 54  1  0  0  0  0
  6 55  1  6  0  0  0
  7 56  1  6  0  0  0
 10 57  1  1  0  0  0
 11 58  1  0  0  0  0
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 48101  1  0  0  0  0
 49102  1  0  0  0  0
M  END

     RDKit          3D

102110  0  0  0  0  0  0  0  0999 V2000
   -9.9467    2.7927   -2.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9059    2.6465   -1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9283    1.5699   -1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0375    0.9067   -2.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9020    1.2831   -0.7334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9210    0.2593   -0.9606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5451    0.8447   -1.0877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4717    2.0467   -0.2514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6885    0.8160    0.0658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2197    0.0183    1.1690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2926   -0.3991    2.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9930    0.4073    2.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789    0.2322    0.8899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3489   -1.2208    0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    0.7943    0.8588 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1528    2.1645    1.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397   -0.0727    1.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2510   -0.9964    2.4216 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496   -1.3323    2.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426   -2.2098    3.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6876   -2.3681    2.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2764   -1.6348    1.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274   -0.7650    1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670   -0.6126    1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097    0.1944    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9257    1.2282   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4981    0.8311   -0.5703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3059    1.6882   -1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7076    1.0440   -1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2374    1.0609   -0.0268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0086    2.4004    0.3915 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1361    0.0205    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117063D          

102110  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0001820

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]4(C5=C(C6=C7C(=C([H])C([H])=C6N5[H])C(=O)[C@]5([H])[C@]([H])(C7([H])[H])C(OC5(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(O[H])[C@]22O[C@]2([H])[C@]1([H])OC(=O)C([H])([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H53NO8/c1-10-26(42)47-30-32(34(2,3)44)46-25-14-15-37(8)38(9)19(13-16-39(37,45)40(25)33(30)48-40)17-22-27-21-18-23-28(36(6,7)49-35(23,4)5)29(43)20(21)11-12-24(27)41-31(22)38/h11-12,19,23,25,28,30,32-33,41,44-45H,10,13-18H2,1-9H3/t19-,23-,25-,28-,30+,32-,33+,37+,38+,39-,40-/m0/s1

> <INCHI_KEY>
QADALVAFWHVSQX-JLIAHFTKSA-N

> <FORMULA>
C40H53NO8

> <MOLECULAR_WEIGHT>
675.863

> <EXACT_MASS>
675.377117671

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
77.72308815862883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,6S,8S,9R,10R,12S,13S,16S,22S,26R)-13-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.0^{2,16}.0^{3,13}.0^{6,12}.0^{10,12}.0^{19,31}.0^{20,28}.0^{22,26}]dotriaconta-1(18),19,28,30-tetraen-9-yl propanoate

> <ALOGPS_LOGP>
5.58

> <JCHEM_LOGP>
4.848858087333335

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.082928608835836

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.111535013178091

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1328580736424936

> <JCHEM_POLAR_SURFACE_AREA>
130.60999999999999

> <JCHEM_REFRACTIVITY>
181.60520000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,6S,8S,9R,10R,12S,13S,16S,22S,26R)-13-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.0^{2,16}.0^{3,13}.0^{6,12}.0^{10,12}.0^{19,31}.0^{20,28}.0^{22,26}]dotriaconta-1(18),19,28,30-tetraen-9-yl propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

102110  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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 46 49  1  6
 45  6  1  0
  9  7  1  0
 30 13  1  0
 41 33  1  0
 30  9  1  0
 27 15  1  0
 25 17  2  0
 24 19  1  0
 35 22  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  6 55  1  6
  7 56  1  6
 10 57  1  1
 11 58  1  0
 11 59  1  0
 12 60  1  0
 12 61  1  0
 14 62  1  0
 14 63  1  0
 14 64  1  0
 16 65  1  0
 16 66  1  0
 16 67  1  0
 18 68  1  0
 20 69  1  0
 21 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  6
 28 74  1  0
 28 75  1  0
 29 76  1  0
 29 77  1  0
 31 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  1
 34 82  1  1
 38 83  1  0
 38 84  1  0
 38 85  1  0
 39 86  1  0
 39 87  1  0
 39 88  1  0
 42 89  1  0
 42 90  1  0
 42 91  1  0
 43 92  1  0
 43 93  1  0
 43 94  1  0
 45 95  1  1
 47 96  1  0
 47 97  1  0
 47 98  1  0
 48 99  1  0
 48100  1  0
 48101  1  0
 49102  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      -9.947   2.793  -2.347  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.906   2.647  -1.281  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.928   1.570  -1.587  0.00  0.00           C+0
HETATM    4  O   UNK     0      -8.037   0.907  -2.645  0.00  0.00           O+0
HETATM    5  O   UNK     0      -6.902   1.283  -0.733  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.921   0.259  -0.961  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.545   0.845  -1.088  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.472   2.047  -0.251  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.688   0.816   0.066  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.220   0.018   1.169  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.293  -0.399   2.243  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.993   0.407   2.278  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.379   0.232   0.890  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.349  -1.221   0.592  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.003   0.794   0.859  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.153   2.164   1.465  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.040  -0.073   1.464  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.251  -0.996   2.422  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.550  -1.332   2.371  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.343  -2.210   3.088  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.688  -2.368   2.825  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.276  -1.635   1.818  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.527  -0.765   1.095  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.167  -0.613   1.369  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.210   0.194   0.784  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.926   1.228  -0.288  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.498   0.831  -0.570  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.306   1.688  -1.437  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.708   1.044  -1.450  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.237   1.061  -0.027  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.009   2.400   0.392  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.136   0.021   0.020  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.571   0.357   0.188  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.426  -0.658   0.858  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.696  -1.756   1.491  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.286  -2.818   1.762  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.399  -1.057  -0.198  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.745  -0.389   0.037  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.646  -2.533  -0.311  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.924  -0.604  -1.425  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.186   0.530  -1.187  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.030   1.794  -1.267  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.144   0.642  -2.275  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.839  -1.135   0.629  0.00  0.00           O+0
HETATM   45  C   UNK     0      -6.071  -0.750   0.122  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.861  -1.968  -0.306  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.153  -2.764  -1.374  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.100  -2.898   0.865  0.00  0.00           C+0
HETATM   49  O   UNK     0      -8.102  -1.594  -0.818  0.00  0.00           O+0
HETATM   50  H   UNK     0     -10.233   1.830  -2.815  0.00  0.00           H+0
HETATM   51  H   UNK     0      -9.631   3.476  -3.149  0.00  0.00           H+0
HETATM   52  H   UNK     0     -10.900   3.214  -1.920  0.00  0.00           H+0
HETATM   53  H   UNK     0      -9.404   2.439  -0.325  0.00  0.00           H+0
HETATM   54  H   UNK     0      -8.399   3.628  -1.175  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.203  -0.198  -1.932  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.263   1.138  -2.117  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.083   0.561   1.661  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.732  -0.216   3.272  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.132  -1.481   2.212  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.337   1.456   2.442  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.353   0.027   3.068  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.209  -1.620   0.049  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.453  -1.566   0.024  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.236  -1.773   1.573  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.158   2.250   1.982  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.224   2.985   0.696  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.573   2.427   2.231  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.561  -1.413   3.111  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.877  -2.794   3.889  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.323  -3.053   3.378  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.511   1.013  -1.204  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.052   2.222   0.130  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.562  -0.176  -1.034  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.057   1.586  -2.489  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.363   2.752  -1.233  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.306   1.686  -2.093  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.582   0.008  -1.837  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.337   3.033  -0.297  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.906  -0.510  -0.935  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.582   1.004  -0.036  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.670   1.359   0.704  0.00  0.00           H+0
HETATM   82  H   UNK     0       8.009  -0.152   1.680  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.688   0.326   0.897  0.00  0.00           H+0
HETATM   84  H   UNK     0      10.517  -1.142   0.351  0.00  0.00           H+0
HETATM   85  H   UNK     0      10.142   0.091  -0.877  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.763  -3.141  -0.499  0.00  0.00           H+0
HETATM   87  H   UNK     0       9.306  -2.663  -1.216  0.00  0.00           H+0
HETATM   88  H   UNK     0       9.274  -2.863   0.541  0.00  0.00           H+0
HETATM   89  H   UNK     0       8.762   1.632  -2.092  0.00  0.00           H+0
HETATM   90  H   UNK     0       8.534   2.035  -0.329  0.00  0.00           H+0
HETATM   91  H   UNK     0       7.406   2.675  -1.534  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.929  -0.366  -2.688  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.258   1.208  -1.973  0.00  0.00           H+0
HETATM   94  H   UNK     0       6.589   1.210  -3.141  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.638  -0.319   0.997  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.706  -3.725  -1.478  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.191  -2.276  -2.369  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.117  -3.053  -1.079  0.00  0.00           H+0
HETATM   99  H   UNK     0      -6.755  -2.447   1.823  0.00  0.00           H+0
HETATM  100  H   UNK     0      -8.159  -3.232   0.923  0.00  0.00           H+0
HETATM  101  H   UNK     0      -6.503  -3.843   0.762  0.00  0.00           H+0
HETATM  102  H   UNK     0      -8.716  -1.290  -0.107  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3   53   54                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   45   55                                             
CONECT    7    6    8    9   56                                             
CONECT    8    7    9                                                       
CONECT    9    8   10    7   30                                             
CONECT   10    9   11   44   57                                             
CONECT   11   10   12   58   59                                             
CONECT   12   11   13   60   61                                             
CONECT   13   12   14   15   30                                             
CONECT   14   13   62   63   64                                             
CONECT   15   13   16   17   27                                             
CONECT   16   15   65   66   67                                             
CONECT   17   15   18   25                                                  
CONECT   18   17   19   68                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   69                                                  
CONECT   21   20   22   70                                                  
CONECT   22   21   23   35                                                  
CONECT   23   22   24   32                                                  
CONECT   24   23   25   19                                                  
CONECT   25   24   26   17                                                  
CONECT   26   25   27   71   72                                             
CONECT   27   26   28   15   73                                             
CONECT   28   27   29   74   75                                             
CONECT   29   28   30   76   77                                             
CONECT   30   29   31   13    9                                             
CONECT   31   30   78                                                       
CONECT   32   23   33   79   80                                             
CONECT   33   32   34   41   81                                             
CONECT   34   33   35   37   82                                             
CONECT   35   34   36   22                                                  
CONECT   36   35                                                            
CONECT   37   34   38   39   40                                             
CONECT   38   37   83   84   85                                             
CONECT   39   37   86   87   88                                             
CONECT   40   37   41                                                       
CONECT   41   40   42   43   33                                             
CONECT   42   41   89   90   91                                             
CONECT   43   41   92   93   94                                             
CONECT   44   10   45                                                       
CONECT   45   44   46    6   95                                             
CONECT   46   45   47   48   49                                             
CONECT   47   46   96   97   98                                             
CONECT   48   46   99  100  101                                             
CONECT   49   46  102                                                       
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    2                                                            
CONECT   54    2                                                            
CONECT   55    6                                                            
CONECT   56    7                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   12                                                            
CONECT   62   14                                                            
CONECT   63   14                                                            
CONECT   64   14                                                            
CONECT   65   16                                                            
CONECT   66   16                                                            
CONECT   67   16                                                            
CONECT   68   18                                                            
CONECT   69   20                                                            
CONECT   70   21                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   38                                                            
CONECT   84   38                                                            
CONECT   85   38                                                            
CONECT   86   39                                                            
CONECT   87   39                                                            
CONECT   88   39                                                            
CONECT   89   42                                                            
CONECT   90   42                                                            
CONECT   91   42                                                            
CONECT   92   43                                                            
CONECT   93   43                                                            
CONECT   94   43                                                            
CONECT   95   45                                                            
CONECT   96   47                                                            
CONECT   97   47                                                            
CONECT   98   47                                                            
CONECT   99   48                                                            
CONECT  100   48                                                            
CONECT  101   48                                                            
CONECT  102   49                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  220    0
END

RDKit          3D

102110  0  0  0  0  0  0  0  0999 V2000
   -9.9467    2.7927   -2.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9059    2.6465   -1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9283    1.5699   -1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0375    0.9067   -2.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9020    1.2831   -0.7334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9210    0.2593   -0.9606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5451    0.8447   -1.0877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4717    2.0467   -0.2514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6885    0.8160    0.0658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2197    0.0183    1.1690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2926   -0.3991    2.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9930    0.4073    2.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789    0.2322    0.8899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3489   -1.2208    0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    0.7943    0.8588 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1528    2.1645    1.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397   -0.0727    1.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2510   -0.9964    2.4216 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496   -1.3323    2.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426   -2.2098    3.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6876   -2.3681    2.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2764   -1.6348    1.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274   -0.7650    1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670   -0.6126    1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097    0.1944    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9257    1.2282   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4981    0.8311   -0.5703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3059    1.6882   -1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7076    1.0440   -1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2374    1.0609   -0.0268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0086    2.4004    0.3915 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1361    0.0205    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5714    0.3572    0.1884 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4257   -0.6577    0.8581 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6958   -1.7556    1.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863   -2.8182    1.7619 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3986   -1.0570   -0.1979 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7448   -0.3894    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6465   -2.5328   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9239   -0.6043   -1.4248 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1865    0.5303   -1.1865 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0296    1.7935   -1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437    0.6415   -2.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8392   -1.1345    0.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0710   -0.7497    0.1223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8609   -1.9681   -0.3059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1532   -2.7636   -1.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0997   -2.8975    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1016   -1.5942   -0.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2327    1.8297   -2.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6310    3.4763   -3.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9003    3.2140   -1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4041    2.4392   -0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3993    3.6282   -1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2028   -0.1976   -1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2627    1.1377   -2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0829    0.5613    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7322   -0.2164    3.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324   -1.4808    2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1581    2.2500    1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236    2.9853    0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727    2.4273    2.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612   -1.4131    3.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774   -2.7937    3.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229   -3.0529    3.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107    1.0128   -1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    2.2224    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619   -0.1755   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568    1.5862   -2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626    2.7521   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059    1.6864   -2.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5823    0.0083   -1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371    3.0331   -0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9062   -0.5101   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    1.0037   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6698    1.3587    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0090   -0.1518    1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6875    0.3256    0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5170   -1.1418    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1421    0.0914   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7625   -3.1408   -0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3059   -2.6634   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2745   -2.8630    0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7621    1.6319   -2.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5342    2.0355   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4059    2.6754   -1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9290   -0.3660   -2.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2581    1.2082   -1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5894    1.2100   -3.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6382   -0.3192    0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7064   -3.7247   -1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1906   -2.2755   -2.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1167   -3.0525   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7552   -2.4466    1.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1590   -3.2323    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5031   -3.8432    0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7159   -1.2900   -0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
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  6  7  1  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3R,6S,8S,9R,12S,13S,16S,22S,26R)-13-Hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.0,.0,.0,.0,.0,.0,.0,]dotriaconta-1(18),19(31),20(28),29-tetraen-9-yl propanoic acid	Generator
Lolitrem N 10-O-propionic acid	Generator

Chemical Formula

C₄₀H₅₃NO₈

Average Mass

675.8630 Da

Monoisotopic Mass

675.37712 Da

IUPAC Name

(2S,3R,6S,8S,9R,10R,12S,13S,16S,22S,26R)-13-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-27-oxo-7,11,24-trioxa-32-azanonacyclo[16.14.0.0^{2,16}.0^{3,13}.0^{6,12}.0^{10,12}.0^{19,31}.0^{20,28}.0^{22,26}]dotriaconta-1(18),19,28,30-tetraen-9-yl propanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(=O)O[C@H]1C2O[C@@]22[C@H](CC[C@]3(C)[C@]4(C)[C@H](CC5=C4NC4=C5C5=C(C=C4)C(=O)[C@@H]4[C@H](C5)C(C)(C)OC4(C)C)CC[C@@]23O)O[C@@H]1C(C)(C)O

InChI Identifier

InChI=1S/C40H53NO8/c1-10-26(42)47-30-32(34(2,3)44)46-25-14-15-37(8)38(9)19(13-16-39(37,45)40(25)33(30)48-40)17-22-27-21-18-23-28(36(6,7)49-35(23,4)5)29(43)20(21)11-12-24(27)41-31(22)38/h11-12,19,23,25,28,30,32-33,41,44-45H,10,13-18H2,1-9H3/t19-,23-,25-,28-,30+,32-,33?,37+,38+,39-,40-/m0/s1

InChI Key

QADALVAFWHVSQX-JLIAHFTKSA-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
Neotyphodium	NPAtlas	10554283

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Naphthofuran
Naphthalene
Tetralin
3-alkylindole
Indole
Indole or derivatives
Aryl alkyl ketone
Aryl ketone
1,4-dioxepane
Dioxepane
Monosaccharide
Oxane
Pyran
Benzenoid
Pyrrole
Heteroaromatic compound
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Organic oxide
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.58	ALOGPS
logP	4.85	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	13.11	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.61 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	181.61 m³·mol⁻¹	ChemAxon
Polarizability	77.72 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA002097

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439601

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583679

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Lolitrem N 10-O-propionate (NP0001820)

MOL for NP0001820 (Lolitrem N 10-O-propionate)

3D MOL for NP0001820 (Lolitrem N 10-O-propionate)

3D SDF for NP0001820 (Lolitrem N 10-O-propionate)

3D-SDF for NP0001820 (Lolitrem N 10-O-propionate)

PDB for NP0001820 (Lolitrem N 10-O-propionate)

3D PDB for NP0001820 (Lolitrem N 10-O-propionate)

SMILES for NP0001820 (Lolitrem N 10-O-propionate)

INCHI for NP0001820 (Lolitrem N 10-O-propionate)

Structure for NP0001820 (Lolitrem N 10-O-propionate)

3D Structure for NP0001820 (Lolitrem N 10-O-propionate)