NP-MRD: Showing NP-Card for 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 (NP0142656)

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Record Information

Version

2.0

Created at

2022-09-01 21:14:46 UTC

Updated at

2022-09-01 21:14:47 UTC

NP-MRD ID

NP0142656

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

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 belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. Based on a literature review very few articles have been published on 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 PDB SMILES InChI


  Mrv1652309012223142D          

 49 52  0  0  0  0            999 V2000
    1.6207   -1.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315   -1.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7051   -0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627   -0.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233    0.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498    0.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937    1.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961    2.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710    1.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8643    1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483    1.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852    2.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1099    2.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8955    3.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3511    4.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354    4.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964    4.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211    4.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014    4.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5871    2.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626    2.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363    3.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8466    5.1958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6946    5.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8221    6.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5126    4.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9276    5.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1814    4.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6702    3.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9190    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9536    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7753    1.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7719    1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5464    0.9230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3873    0.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0617   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258   -0.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3543   -0.7687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1261   -0.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4726   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4776   -1.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522   -1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8853   -1.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3937   -2.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5109   -0.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   -1.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  4  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  0  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
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 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
 31 30  1  4  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
  3 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

     RDKit          3D

102105  0  0  0  0  0  0  0  0999 V2000
   -1.8276    5.1581   -1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448    4.0411   -2.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897    2.8385   -1.4976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4753    2.2128   -2.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884    1.2329   -1.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0546    1.9566   -0.2411 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.9444   -4.4571   -0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3561   -4.5854    2.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9098   -3.6641   -1.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0299   -3.4462   -0.2813 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.0370   -2.4417   -0.7915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2100   -3.0324   -1.2389 O   0  0  0  0  0  0  0  0  0  0  0  0
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 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 37 42  1  0
 42 43  1  0
 18 17  2  0
 17 15  1  0
 15 16  2  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 11 12  1  0
 12 13  2  0
 42  3  1  0
 12  7  1  0
 48 10  1  0
 15 14  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  3 53  1  1
  4 54  1  0
  5 55  1  0
  8 56  1  0
  8 57  1  0
  8 58  1  0
 10 59  1  1
 11 60  1  1
 14 61  1  6
 45 96  1  6
 19 63  1  0
 22 64  1  1
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 26 71  1  0
 27 72  1  1
 28 73  1  0
 28 74  1  0
 28 75  1  0
 29 76  1  6
 30 77  1  0
 31 78  1  1
 32 79  1  0
 32 80  1  0
 32 81  1  0
 33 82  1  6
 34 83  1  0
 35 84  1  1
 36 85  1  0
 36 86  1  0
 36 87  1  0
 37 88  1  1
 40 89  1  0
 40 90  1  0
 40 91  1  0
 42 92  1  6
 43 93  1  0
 43 94  1  0
 43 95  1  0
 17 62  1  0
 46 97  1  6
 47 98  1  0
 48 99  1  1
 49100  1  0
 49101  1  0
 49102  1  0
M  END


  Mrv1652309012223142D          

 49 52  0  0  0  0            999 V2000
    1.6207   -1.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315   -1.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7051   -0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627   -0.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233    0.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498    0.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937    1.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961    2.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710    1.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8643    1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483    1.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852    2.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1099    2.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8955    3.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3511    4.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354    4.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964    4.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211    4.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014    4.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5871    2.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626    2.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363    3.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8466    5.1958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6946    5.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8221    6.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5126    4.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9276    5.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1814    4.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6702    3.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9190    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9536    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7753    1.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7719    1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5464    0.9230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3873    0.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0617   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258   -0.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3543   -0.7687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1261   -0.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4726   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4776   -1.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522   -1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8853   -1.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3937   -2.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5109   -0.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   -1.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  4  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  0  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
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 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
 31 30  1  4  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
  3 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0142656

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C=COC2(C)OC3C(C4C(OC(NC(=O)C(C)CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)=CC4=O)C(O)C3C)C2=O

> <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)

> <INCHI_KEY>
CVDSWJQOJFOUDK-UHFFFAOYSA-N

> <FORMULA>
C36H53NO12

> <MOLECULAR_WEIGHT>
691.815

> <EXACT_MASS>
691.356776151

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
72.45399252704783

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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>
12.52861591950677

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.921603900236605

> <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>
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

$$$$

HEADER    PROTEIN                                 01-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-SEP-22         0                                  
HETATM    1  C   UNK     0       3.025  -3.014   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.539  -2.730   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.050  -1.277   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.664  -0.587   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.470   0.425   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.400   1.610   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.295   3.217   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.366   4.445   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.746   2.702   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.781   3.826   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.347   3.721   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.063   2.358   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.132   5.045   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.672   5.006   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.405   6.427   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.255   7.723   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.666   9.141   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.100   9.206   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.213   7.983   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.683   8.157   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.826   6.536   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.963   5.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.424   4.792   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.255   5.794   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       7.180   9.699   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       8.763   9.780   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.001  11.301   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.290   9.202   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.065  10.533   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.539   8.166   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.451   6.789   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.915   5.312   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.980   3.763   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.514   3.625   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.641   2.254   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      14.087   1.723   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.923   0.885   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.182  -0.002   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.875  -0.252   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      11.861  -1.435   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.569  -1.079   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.216  -2.477   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.094  -1.540   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.358  -3.057   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.804  -3.587   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.986  -2.600   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.068  -5.104   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       6.554  -1.604   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.421  -3.139   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   48                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   23                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   22                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   15   22                                                  
CONECT   22   21   10   23                                                  
CONECT   23   22    7   24                                                  
CONECT   24   23                                                            
CONECT   25   17   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   43    3   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

View in JSmol

Synonyms

Value	Source
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

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

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

CAS Registry Number

Not Available

SMILES

COC1C=COC2(C)OC3C(C4C(OC(NC(=O)C(C)CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)=CC4=O)C(O)C3C)C2=O

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)

InChI Key

CVDSWJQOJFOUDK-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Macrolactam
Ketal
Dihydropyranone
3-furanone
Vinylogous ester
Vinylogous amide
Tetrahydrofuran
Cyclic alcohol
Secondary carboxylic acid amide
Secondary alcohol
Lactam
Ketone
Ketene acetal or derivatives
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	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	72.45 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

162983547

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 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 (NP0142656)

MOL for NP0142656 (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 NP0142656 (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 NP0142656 (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 NP0142656 (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 NP0142656 (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 NP0142656 (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 NP0142656 (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 NP0142656 (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 NP0142656 (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 NP0142656 (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)