NP-MRD: Showing NP-Card for (2s,5s,11s,14s,20s,26s)-2-benzyl-4,13,28-trihydroxy-26-{2-[(r)-methanesulfinyl]ethyl}-11-{2-[(s)-methanesulfinyl]ethyl}-31-thia-3,9,12,18,24,27,32-heptaazapentacyclo[27.2.1.0⁵,⁹.0¹⁴,¹⁸.0²⁰,²⁴]dotriaconta-1(32),3,12,27,29-pentaene-10,19,25-trione (NP0282891)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 09:54:56 UTC

Updated at

2022-09-09 09:54:56 UTC

NP-MRD ID

NP0282891

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,5s,11s,14s,20s,26s)-2-benzyl-4,13,28-trihydroxy-26-{2-[(r)-methanesulfinyl]ethyl}-11-{2-[(s)-methanesulfinyl]ethyl}-31-thia-3,9,12,18,24,27,32-heptaazapentacyclo[27.2.1.0⁵,⁹.0¹⁴,¹⁸.0²⁰,²⁴]dotriaconta-1(32),3,12,27,29-pentaene-10,19,25-trione

Description

(2S,5S,11S,14S,20S,26S)-2-benzyl-4,13,28-trihydroxy-26-{2-[(R)-methanesulfinyl]ethyl}-11-{2-[(S)-methanesulfinyl]ethyl}-31-thia-3,9,12,18,24,27,32-heptaazapentacyclo[27.2.1.0⁵,⁹.0¹⁴,¹⁸.0²⁰,²⁴]Dotriaconta-1(32),3,12,27,29-pentaene-10,19,25-trione 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. (2s,5s,11s,14s,20s,26s)-2-benzyl-4,13,28-trihydroxy-26-{2-[(r)-methanesulfinyl]ethyl}-11-{2-[(s)-methanesulfinyl]ethyl}-31-thia-3,9,12,18,24,27,32-heptaazapentacyclo[27.2.1.0⁵,⁹.0¹⁴,¹⁸.0²⁰,²⁴]dotriaconta-1(32),3,12,27,29-pentaene-10,19,25-trione is found in Ircinia dendroides. Based on a literature review very few articles have been published on (2S,5S,11S,14S,20S,26S)-2-benzyl-4,13,28-trihydroxy-26-{2-[(R)-methanesulfinyl]ethyl}-11-{2-[(S)-methanesulfinyl]ethyl}-31-thia-3,9,12,18,24,27,32-heptaazapentacyclo[27.2.1.0⁵,⁹.0¹⁴,¹⁸.0²⁰,²⁴]Dotriaconta-1(32),3,12,27,29-pentaene-10,19,25-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092211542D          

 55 60  0  0  1  0            999 V2000
   -0.5841    0.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071    0.5021    0.0000 S   0  3  1  0  0  0  0  0  0  0  0  0
    0.4003   -0.2999    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8051    1.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    0.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1943    1.4051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9855    1.1714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570    0.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810   -0.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8046    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0689   -0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8939   -0.7711    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1678    0.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4806    0.4734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067    0.3837    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5939   -0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5421   -0.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2293   -1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1775   -2.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4386   -2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7514   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8032   -1.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585    1.2071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7439    1.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3553    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9178    2.2662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6335    2.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4644    3.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9731    3.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3063    2.8200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5985    3.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0764    4.2304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3686    5.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1829    5.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4750    5.9062    0.0000 S   0  3  2  0  0  0  0  0  0  0  0  0
    6.9530    6.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2893    6.0389    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2622    4.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    4.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2450    5.5265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0162    4.7972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4569    5.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073    5.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236    4.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123    4.0778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635    4.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885    3.5399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4656    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    2.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885    2.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    2.7756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764    2.1850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  4  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  4  0  0  0
 24 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
 26 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  6  0  0  0
 33 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  4  0  0  0
 40 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  0  0  0  0
 42 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 49 53  1  1  0  0  0
 53 54  1  0  0  0  0
  6 54  1  0  0  0  0
 54 55  2  0  0  0  0
M  CHG  4   2   1   3  -1  36   1  38  -1
M  END

     RDKit          3D

104109  0  0  0  0  0  0  0  0999 V2000
    4.3219    2.4740    4.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1653    2.3815    3.0719 S   0  0  0  0  0  3  0  0  0  0  0  0
    2.6474    3.9873    2.8851 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.1604    2.0439    1.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2495    1.9460    0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1471    1.6601   -0.8126 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4855    1.5300   -2.0429 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143    2.3476   -2.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3359    2.6140   -4.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976    3.1202   -2.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056    4.4107   -2.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880    4.6967   -1.9860 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371    3.1822   -1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353    2.5550   -1.6135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489    2.5383   -0.2854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8946    2.9784    1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419    4.4460    1.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776    5.2143    1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614    6.5941    1.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9969    7.2443    1.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236    6.4903    1.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900    5.1091    1.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    1.1267   -0.4818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712    0.3664   -1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -0.4801   -2.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2973    0.3410   -1.0673 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8790    0.6568    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3370    0.1959    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3762   -0.3860   -1.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9861   -0.9058   -1.3526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4372   -2.1604   -1.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8083   -2.7113   -2.7065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990   -2.9720   -0.8196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3203   -4.1251   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2846   -3.4804    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2849   -4.7850    1.5398 S   0  0  0  0  0  3  0  0  0  0  0  0
   -6.3546   -3.8774    2.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1981   -5.5885    2.5816 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.8179   -2.3544    0.2496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330   -2.7200    0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -2.6808    1.9567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177   -3.1741   -0.3558 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3348   -4.5997   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5265   -5.3310   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8732   -4.3726    0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -3.0985    0.2552 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6394   -2.0421    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392   -1.6860    1.2218 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9925   -1.2694   -1.0633 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9158   -2.2026   -2.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3330   -2.3830   -2.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1134   -2.0634   -1.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3897   -0.8946   -1.0145 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920    0.3649   -0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0222    0.4447   -0.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    1.4933    4.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0752    3.2504    4.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902    2.7767    5.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9050    2.8148    1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6929    1.0833    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    1.2576    0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590    2.9738    0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9219    2.4631   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5300    3.5846   -4.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662    5.0864   -3.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2068    2.9971   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323    2.6590    1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5814    2.5503    1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918    4.7470    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294    7.2130    1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304    8.3343    1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0511    7.0005    2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125    4.5633    1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930   -0.3894   -3.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421    1.0919   -1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349    1.7389    0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4312    0.0884    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0520    1.0352    0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5769   -0.6200    0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3975    0.4933   -1.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1411   -1.1172   -1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418   -3.3938   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129   -4.8170    0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8579   -4.6589   -1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714   -2.8712    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9359   -2.8305    0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0043   -4.5739    3.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9166   -3.1734    2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7013   -3.2626    3.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4513   -1.8337    2.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811   -2.5412   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5049   -4.7010   -1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5419   -5.1616   -0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471   -6.3250    0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811   -5.3908   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877   -4.5054    1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545   -4.5380    1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273   -0.3939   -1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5633   -3.2206   -1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282   -1.8312   -3.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6209   -1.6406   -3.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5394   -3.4327   -3.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0190   -2.9302   -0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1578   -1.8584   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 36  1  0
 36 38  1  1
 36 35  1  0
 35 34  1  0
 34 33  1  0
 33 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  1  6
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 15 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 46 42  1  0
 53 49  1  0
 14 10  1  0
 22 17  1  0
 30 26  1  0
 37 87  1  0
 37 88  1  0
 37 89  1  0
 35 85  1  0
 35 86  1  0
 34 83  1  0
 34 84  1  0
 33 82  1  6
 41 90  1  0
 42 91  1  6
 43 92  1  0
 43 93  1  0
 44 94  1  0
 44 95  1  0
 45 96  1  0
 45 97  1  0
 49 98  1  6
 50 99  1  0
 50100  1  0
 51101  1  0
 51102  1  0
 52103  1  0
 52104  1  0
  6 63  1  6
  5 61  1  0
  5 62  1  0
  4 59  1  0
  4 60  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  9 64  1  0
 11 65  1  0
 15 66  1  6
 16 67  1  0
 16 68  1  0
 18 69  1  0
 19 70  1  0
 20 71  1  0
 21 72  1  0
 22 73  1  0
 25 74  1  0
 26 75  1  6
 27 76  1  0
 27 77  1  0
 28 78  1  0
 28 79  1  0
 29 80  1  0
 29 81  1  0
M  CHG  4   2   1   3  -1  36   1  38  -1
M  END


  Mrv1652309092211542D          

 55 60  0  0  1  0            999 V2000
   -0.5841    0.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071    0.5021    0.0000 S   0  3  1  0  0  0  0  0  0  0  0  0
    0.4003   -0.2999    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8051    1.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    0.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1943    1.4051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9855    1.1714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570    0.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810   -0.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8046    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0689   -0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8939   -0.7711    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1678    0.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4806    0.4734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067    0.3837    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5939   -0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5421   -0.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2293   -1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1775   -2.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4386   -2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7514   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8032   -1.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585    1.2071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7439    1.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3553    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9178    2.2662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6335    2.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4644    3.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9731    3.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3063    2.8200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5985    3.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0764    4.2304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3686    5.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1829    5.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4750    5.9062    0.0000 S   0  3  2  0  0  0  0  0  0  0  0  0
    6.9530    6.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2893    6.0389    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2622    4.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    4.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2450    5.5265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0162    4.7972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4569    5.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073    5.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236    4.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123    4.0778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635    4.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885    3.5399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4656    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    2.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885    2.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    2.7756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764    2.1850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  4  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  4  0  0  0
 24 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
 26 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  6  0  0  0
 33 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  4  0  0  0
 40 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  0  0  0  0
 42 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 49 53  1  1  0  0  0
 53 54  1  0  0  0  0
  6 54  1  0  0  0  0
 54 55  2  0  0  0  0
M  CHG  4   2   1   3  -1  36   1  38  -1
M  END
> <DATABASE_ID>
NP0282891

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[S@+]([O-])CC[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC[S@@+](C)[O-])N=C(O)C2=CSC(=N2)[C@H](CC2=CC=CC=C2)N=C(O)[C@@H]2CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H49N7O8S3/c1-54(51)19-14-24-36(49)44-18-8-13-30(44)37(50)43-17-7-12-29(43)32(46)39-25(15-20-55(2)52)35(48)42-16-6-11-28(42)33(47)40-26(21-23-9-4-3-5-10-23)34-41-27(22-53-34)31(45)38-24/h3-5,9-10,22,24-26,28-30H,6-8,11-21H2,1-2H3,(H,38,45)(H,39,46)(H,40,47)/t24-,25-,26-,28-,29-,30-,54+,55-/m0/s1

> <INCHI_KEY>
RCWNHOHQQLVKBJ-LBZGJEKJSA-N

> <FORMULA>
C37H49N7O8S3

> <MOLECULAR_WEIGHT>
816.02

> <EXACT_MASS>
815.280475088

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
83.25524407581757

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,11S,14S,20S,26S)-2-benzyl-4,13,28-trihydroxy-26-{2-[(R)-methanesulfinyl]ethyl}-11-{2-[(S)-methanesulfinyl]ethyl}-31-thia-3,9,12,18,24,27,32-heptaazapentacyclo[27.2.1.0^{5,9}.0^{14,18}.0^{20,24}]dotriaconta-1(32),3,12,27,29-pentaene-10,19,25-trione

> <JCHEM_LOGP>
-0.9960282319652191

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.541916672374753

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9312863807863634

> <JCHEM_PKA_STRONGEST_BASIC>
2.126557347828626

> <JCHEM_POLAR_SURFACE_AREA>
205.73

> <JCHEM_REFRACTIVITY>
210.6742

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,11S,14S,20S,26S)-2-benzyl-4,13,28-trihydroxy-26-{2-[(R)-methanesulfinyl]ethyl}-11-{2-[(S)-methanesulfinyl]ethyl}-31-thia-3,9,12,18,24,27,32-heptaazapentacyclo[27.2.1.0^{5,9}.0^{14,18}.0^{20,24}]dotriaconta-1(32),3,12,27,29-pentaene-10,19,25-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.090   1.374   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       0.387   0.937   0.000  0.00  0.00           S+1
HETATM    3  O   UNK     0       0.747  -0.560   0.000  0.00  0.00           O-1
HETATM    4  C   UNK     0       1.503   1.998   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.980   1.562   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.096   2.623   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       5.573   2.187   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       5.706   0.652   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.445  -0.230   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.102   0.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.595  -1.458   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0       9.135  -1.439   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0       9.647   0.032   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       8.364   0.884   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      11.026   0.716   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.309  -0.136   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.212  -1.673   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.495  -2.525   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.398  -4.062   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.019  -4.747   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.736  -3.895   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.833  -2.358   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      11.123   2.253   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      12.589   2.725   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.730   1.691   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.913   4.230   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.249   4.996   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.933   6.504   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.016   6.892   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      11.772   5.264   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      12.317   6.704   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.686   7.410   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      11.343   7.897   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.888   9.337   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.408   9.585   0.000  0.00  0.00           C+0
HETATM   36  S   UNK     0      13.953  11.025   0.000  0.00  0.00           S+1
HETATM   37  C   UNK     0      12.979  12.217   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      15.473  11.273   0.000  0.00  0.00           O-1
HETATM   39  N   UNK     0       9.823   7.649   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       9.037   8.973   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.791  10.316   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.497   8.955   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.453  10.087   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.054   9.444   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.084   8.323   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0       6.743   7.612   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       5.218   7.823   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.225   9.001   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.272   6.608   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.736   6.497   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.366   5.002   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.525   4.598   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0       4.852   5.181   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0       3.735   4.120   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       2.196   4.079   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   54                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13   10                                                       
CONECT   15   13   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   15   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   26   31                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   33   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   46                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   42   47                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   53                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   49   54                                                  
CONECT   54   53    6   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

View in JSmol

Synonyms

Value	Source
(2S,5S,11S,14S,20S,26S)-2-Benzyl-4,13,28-trihydroxy-26-{2-[(R)-methanesulphinyl]ethyl}-11-{2-[(S)-methanesulphinyl]ethyl}-31-thia-3,9,12,18,24,27,32-heptaazapentacyclo[27.2.1.0,.0,.0,]dotriaconta-1(32),3,12,27,29-pentaene-10,19,25-trione	Generator

Chemical Formula

C₃₇H₄₉N₇O₈S₃

Average Mass

816.0200 Da

Monoisotopic Mass

815.28048 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[S@+]([O-])CC[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC[S@@+](C)[O-])N=C(O)C2=CSC(=N2)[C@H](CC2=CC=CC=C2)N=C(O)[C@@H]2CCCN2C1=O

InChI Identifier

InChI=1S/C37H49N7O8S3/c1-54(51)19-14-24-36(49)44-18-8-13-30(44)37(50)43-17-7-12-29(43)32(46)39-25(15-20-55(2)52)35(48)42-16-6-11-28(42)33(47)40-26(21-23-9-4-3-5-10-23)34-41-27(22-53-34)31(45)38-24/h3-5,9-10,22,24-26,28-30H,6-8,11-21H2,1-2H3,(H,38,45)(H,39,46)(H,40,47)/t24-,25-,26-,28-,29-,30-,54+,55-/m0/s1

InChI Key

RCWNHOHQQLVKBJ-LBZGJEKJSA-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

Species Name	Source	Reference
Ircinia dendroides	LOTUS Database	35616633

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
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Azole
Pyrrolidine
Heteroaromatic compound
Tertiary carboxylic acid amide
Thiazole
Cyclic carboximidic acid
Carboxamide group
Lactam
Sulfoxide
Organoheterocyclic compound
Azacycle
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Polyol
Sulfinyl compound
Carboxylic acid derivative
Organic oxygen compound
Organonitrogen compound
Organic oxide
Organooxygen compound
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organosulfur compound
Hydrocarbon derivative
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	-1	ChemAxon
pKa (Strongest Acidic)	3.93	ChemAxon
pKa (Strongest Basic)	2.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	205.73 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	210.67 m³·mol⁻¹	ChemAxon
Polarizability	83.26 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

163024171

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,5s,11s,14s,20s,26s)-2-benzyl-4,13,28-trihydroxy-26-{2-[(r)-methanesulfinyl]ethyl}-11-{2-[(s)-methanesulfinyl]ethyl}-31-thia-3,9,12,18,24,27,32-heptaazapentacyclo[27.2.1.0⁵,⁹.0¹⁴,¹⁸.0²⁰,²⁴]dotriaconta-1(32),3,12,27,29-pentaene-10,19,25-trione (NP0282891)

MOL for NP0282891 ((2s,5s,11s,14s,20s,26s)-2-benzyl-4,13,28-trihydroxy-26-{2-[(r)-methanesulfinyl]ethyl}-11-{2-[(s)-methanesulfinyl]ethyl}-31-thia-3,9,12,18,24,27,32-heptaazapentacyclo[27.2.1.0⁵,⁹.0¹⁴,¹⁸.0²⁰,²⁴]dotriaconta-1(32),3,12,27,29-pentaene-10,19,25-trione)

3D MOL for NP0282891 ((2s,5s,11s,14s,20s,26s)-2-benzyl-4,13,28-trihydroxy-26-{2-[(r)-methanesulfinyl]ethyl}-11-{2-[(s)-methanesulfinyl]ethyl}-31-thia-3,9,12,18,24,27,32-heptaazapentacyclo[27.2.1.0⁵,⁹.0¹⁴,¹⁸.0²⁰,²⁴]dotriaconta-1(32),3,12,27,29-pentaene-10,19,25-trione)

3D SDF for NP0282891 ((2s,5s,11s,14s,20s,26s)-2-benzyl-4,13,28-trihydroxy-26-{2-[(r)-methanesulfinyl]ethyl}-11-{2-[(s)-methanesulfinyl]ethyl}-31-thia-3,9,12,18,24,27,32-heptaazapentacyclo[27.2.1.0⁵,⁹.0¹⁴,¹⁸.0²⁰,²⁴]dotriaconta-1(32),3,12,27,29-pentaene-10,19,25-trione)

3D-SDF for NP0282891 ((2s,5s,11s,14s,20s,26s)-2-benzyl-4,13,28-trihydroxy-26-{2-[(r)-methanesulfinyl]ethyl}-11-{2-[(s)-methanesulfinyl]ethyl}-31-thia-3,9,12,18,24,27,32-heptaazapentacyclo[27.2.1.0⁵,⁹.0¹⁴,¹⁸.0²⁰,²⁴]dotriaconta-1(32),3,12,27,29-pentaene-10,19,25-trione)

PDB for NP0282891 ((2s,5s,11s,14s,20s,26s)-2-benzyl-4,13,28-trihydroxy-26-{2-[(r)-methanesulfinyl]ethyl}-11-{2-[(s)-methanesulfinyl]ethyl}-31-thia-3,9,12,18,24,27,32-heptaazapentacyclo[27.2.1.0⁵,⁹.0¹⁴,¹⁸.0²⁰,²⁴]dotriaconta-1(32),3,12,27,29-pentaene-10,19,25-trione)

3D PDB for NP0282891 ((2s,5s,11s,14s,20s,26s)-2-benzyl-4,13,28-trihydroxy-26-{2-[(r)-methanesulfinyl]ethyl}-11-{2-[(s)-methanesulfinyl]ethyl}-31-thia-3,9,12,18,24,27,32-heptaazapentacyclo[27.2.1.0⁵,⁹.0¹⁴,¹⁸.0²⁰,²⁴]dotriaconta-1(32),3,12,27,29-pentaene-10,19,25-trione)

SMILES for NP0282891 ((2s,5s,11s,14s,20s,26s)-2-benzyl-4,13,28-trihydroxy-26-{2-[(r)-methanesulfinyl]ethyl}-11-{2-[(s)-methanesulfinyl]ethyl}-31-thia-3,9,12,18,24,27,32-heptaazapentacyclo[27.2.1.0⁵,⁹.0¹⁴,¹⁸.0²⁰,²⁴]dotriaconta-1(32),3,12,27,29-pentaene-10,19,25-trione)

INCHI for NP0282891 ((2s,5s,11s,14s,20s,26s)-2-benzyl-4,13,28-trihydroxy-26-{2-[(r)-methanesulfinyl]ethyl}-11-{2-[(s)-methanesulfinyl]ethyl}-31-thia-3,9,12,18,24,27,32-heptaazapentacyclo[27.2.1.0⁵,⁹.0¹⁴,¹⁸.0²⁰,²⁴]dotriaconta-1(32),3,12,27,29-pentaene-10,19,25-trione)

Structure for NP0282891 ((2s,5s,11s,14s,20s,26s)-2-benzyl-4,13,28-trihydroxy-26-{2-[(r)-methanesulfinyl]ethyl}-11-{2-[(s)-methanesulfinyl]ethyl}-31-thia-3,9,12,18,24,27,32-heptaazapentacyclo[27.2.1.0⁵,⁹.0¹⁴,¹⁸.0²⁰,²⁴]dotriaconta-1(32),3,12,27,29-pentaene-10,19,25-trione)

3D Structure for NP0282891 ((2s,5s,11s,14s,20s,26s)-2-benzyl-4,13,28-trihydroxy-26-{2-[(r)-methanesulfinyl]ethyl}-11-{2-[(s)-methanesulfinyl]ethyl}-31-thia-3,9,12,18,24,27,32-heptaazapentacyclo[27.2.1.0⁵,⁹.0¹⁴,¹⁸.0²⁰,²⁴]dotriaconta-1(32),3,12,27,29-pentaene-10,19,25-trione)