NP-MRD: Showing NP-Card for (2s,8s,14s,17s,20s,25s,28r,29s)-28-ethyl-3,9,18,23,26-pentahydroxy-2,14-diisopropyl-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,25,29-octamethyl-8-(sec-butyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,23,26-pentaene-6,12,15,21,30-pentone (NP0172576)

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Record Information

Version

2.0

Created at

2022-09-03 09:32:08 UTC

Updated at

2022-09-03 09:32:08 UTC

NP-MRD ID

NP0172576

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,8s,14s,17s,20s,25s,28r,29s)-28-ethyl-3,9,18,23,26-pentahydroxy-2,14-diisopropyl-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,25,29-octamethyl-8-(sec-butyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,23,26-pentaene-6,12,15,21,30-pentone

Description

57-Normajusculamide C belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on 57-Normajusculamide C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032211322D          

 69 70  0  0  1  0            999 V2000
    7.1447   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6296   10.5674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9652    6.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7658    5.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421    1.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    1.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308   10.5674    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
  3  4  1  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  4  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 24 31  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  4  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  2  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
 39 42  1  0  0  0  0
 42 43  1  4  0  0  0
 42 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  4  0  0  0
 47 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  6  0  0  0
 51 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  1  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 58 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  2  0  0  0  0
 64 65  1  4  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 66 68  1  0  0  0  0
  5 68  1  0  0  0  0
 68 69  1  0  0  0  0
M  END

     RDKit          3D

147148  0  0  0  0  0  0  0  0999 V2000
   -2.0751    4.7303    3.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0798    4.6435    1.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066    5.3997    0.7757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5310    6.8873    1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4893    4.9420   -0.1202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0242    3.7864   -1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0627    3.3626   -1.8769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093    3.4002   -0.8685 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196    2.8414   -0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275    3.3434   -1.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    4.5768   -2.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935    2.6713   -2.4035 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542    2.8053   -3.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654    1.7975   -1.7520 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7503    2.2204   -2.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0339    3.6504   -1.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904    1.3487   -1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    1.9876   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685    3.1472    0.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463    0.9231    0.6787 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632    1.2677    2.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061   -0.4365    0.3172 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6577   -1.4574    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0570   -1.5663    1.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5989   -1.1531    2.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302   -1.2853    3.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8124   -1.8525    2.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1480   -1.9977    2.5376 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0932   -2.5660    1.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726   -2.2681    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9435   -2.1415    0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059   -0.6655    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507    0.0247    1.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051   -1.3720   -0.6328 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -2.2180   -1.7090 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5050   -1.5123   -3.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2605   -3.3486   -1.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238   -3.0921   -1.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9287   -4.7455   -1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714   -5.0506    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634   -5.6744   -2.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5087   -5.0907   -1.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789   -5.1489   -2.9457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3157   -5.2890   -0.6900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705   -5.4453    0.4863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3985   -6.5011    1.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058   -4.1464    1.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -3.8648    2.2336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1110   -3.3544    0.9932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081   -3.2225    0.1158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8106   -2.7061   -1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0189   -2.4701   -2.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1227   -2.1670    0.7732 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8936   -2.1915    2.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5373   -2.3818    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9190   -3.5046    0.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4716   -1.3687    0.6740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1712   -0.0281    0.3352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3004    0.4123   -0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1661    1.8744   -0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6276    0.2441    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3311    0.8395    1.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3793    0.4654    2.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5485    1.7788    1.6833 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4450    2.3828    1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4519    3.8585    1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976    4.3084    2.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8078    4.8357    0.3776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6861    6.0170    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784    5.4777    2.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624    4.9393    4.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874    3.7643    3.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9019    3.5568    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0944    5.0014    2.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622    5.4143    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825    7.5176    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243    6.9836    1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029    7.2164    1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5079    5.7685   -0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4020    3.9631   -2.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8510    2.8950    0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675    1.7296   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777    3.1075   -4.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9649    1.8001   -4.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    3.5373   -3.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309032211322D          

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M  END
> <DATABASE_ID>
NP0172576

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)[C@@H]1N(C)C(=O)CN=C(O)[C@@H](OC(=O)[C@@H](C)[C@@H](CC)N=C(O)[C@H](C)N=C(O)C(C)(C)C(=O)[C@H](C)N=C(O)[C@H](CC2=CC=C(OC)C=C2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CN=C1O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C49H78N8O12/c1-17-28(7)39-44(63)50-24-36(58)56(14)38(26(3)4)46(65)55(13)35(23-32-19-21-33(68-16)22-20-32)43(62)52-30(9)41(60)49(11,12)48(67)53-31(10)42(61)54-34(18-2)29(8)47(66)69-40(27(5)6)45(64)51-25-37(59)57(39)15/h19-22,26-31,34-35,38-40H,17-18,23-25H2,1-16H3,(H,50,63)(H,51,64)(H,52,62)(H,53,67)(H,54,61)/t28?,29-,30-,31-,34+,35-,38-,39-,40-/m0/s1

> <INCHI_KEY>
NDFBQYCGCBEBOD-ZDKALMRWSA-N

> <FORMULA>
C49H78N8O12

> <MOLECULAR_WEIGHT>
971.207

> <EXACT_MASS>
970.573919984

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
102.69490476983363

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,8S,14S,17S,20S,25S,28R,29S)-8-(butan-2-yl)-28-ethyl-3,9,18,23,26-pentahydroxy-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,25,29-octamethyl-2,14-bis(propan-2-yl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,23,26-pentaene-6,12,15,21,30-pentone

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
5.533962986037519

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.5319023541831753

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4961120221405193

> <JCHEM_PKA_STRONGEST_BASIC>
4.029883959744769

> <JCHEM_POLAR_SURFACE_AREA>
276.47999999999996

> <JCHEM_REFRACTIVITY>
257.4011000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,8S,14S,17S,20S,25S,28R,29S)-28-ethyl-3,9,18,23,26-pentahydroxy-2,14-diisopropyl-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,25,29-octamethyl-8-(sec-butyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,23,26-pentaene-6,12,15,21,30-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      13.337  21.560   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337  20.020   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  19.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337  18.480   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      14.242  19.726   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      14.670  17.710   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      14.670  16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.003  16.170   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      13.337  13.860   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      14.670  13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337  12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.868  12.159   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.629  10.143   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      10.669  10.780   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0       9.336   6.930   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.679   2.670   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.658   2.670   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   49  N   UNK     0       4.001   6.930   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       6.668  11.550   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       9.336  13.090   0.000  0.00  0.00           O+0
HETATM   64  N   UNK     0       8.002  15.400   0.000  0.00  0.00           N+0
HETATM   65  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       9.336  17.710   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       8.002  18.480   0.000  0.00  0.00           O+0
HETATM   68  N   UNK     0      10.669  18.480   0.000  0.00  0.00           N+0
HETATM   69  C   UNK     0       9.764  19.726   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   68                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   32                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31                                                       
CONECT   31   30   24                                                       
CONECT   32   22   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   51                                                            
CONECT   53   50   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59   62                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   58   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66    5   69                                                  
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  140    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₉H₇₈N₈O₁₂

Average Mass

971.2070 Da

Monoisotopic Mass

970.57392 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(C)[C@@H]1N(C)C(=O)CN=C(O)[C@@H](OC(=O)[C@@H](C)[C@@H](CC)N=C(O)[C@H](C)N=C(O)C(C)(C)C(=O)[C@H](C)N=C(O)[C@H](CC2=CC=C(OC)C=C2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CN=C1O)C(C)C

InChI Identifier

InChI=1S/C49H78N8O12/c1-17-28(7)39-44(63)50-24-36(58)56(14)38(26(3)4)46(65)55(13)35(23-32-19-21-33(68-16)22-20-32)43(62)52-30(9)41(60)49(11,12)48(67)53-31(10)42(61)54-34(18-2)29(8)47(66)69-40(27(5)6)45(64)51-25-37(59)57(39)15/h19-22,26-31,34-35,38-40H,17-18,23-25H2,1-16H3,(H,50,63)(H,51,64)(H,52,62)(H,53,67)(H,54,61)/t28?,29-,30-,31-,34+,35-,38-,39-,40-/m0/s1

InChI Key

NDFBQYCGCBEBOD-ZDKALMRWSA-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 cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Macrolide
Macrolactam
Alpha-amino acid or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Ketone
Lactam
Lactone
Carboxylic acid ester
Cyclic ketone
Carboxamide group
Carboxylic acid derivative
Oxacycle
Azacycle
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	4.04	ALOGPS
logS	-4.9	ALOGPS

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00027761

Chemspider ID

78440287

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586364

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,8s,14s,17s,20s,25s,28r,29s)-28-ethyl-3,9,18,23,26-pentahydroxy-2,14-diisopropyl-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,25,29-octamethyl-8-(sec-butyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,23,26-pentaene-6,12,15,21,30-pentone (NP0172576)

MOL for NP0172576 ((2s,8s,14s,17s,20s,25s,28r,29s)-28-ethyl-3,9,18,23,26-pentahydroxy-2,14-diisopropyl-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,25,29-octamethyl-8-(sec-butyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,23,26-pentaene-6,12,15,21,30-pentone)

3D MOL for NP0172576 ((2s,8s,14s,17s,20s,25s,28r,29s)-28-ethyl-3,9,18,23,26-pentahydroxy-2,14-diisopropyl-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,25,29-octamethyl-8-(sec-butyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,23,26-pentaene-6,12,15,21,30-pentone)

3D SDF for NP0172576 ((2s,8s,14s,17s,20s,25s,28r,29s)-28-ethyl-3,9,18,23,26-pentahydroxy-2,14-diisopropyl-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,25,29-octamethyl-8-(sec-butyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,23,26-pentaene-6,12,15,21,30-pentone)

3D-SDF for NP0172576 ((2s,8s,14s,17s,20s,25s,28r,29s)-28-ethyl-3,9,18,23,26-pentahydroxy-2,14-diisopropyl-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,25,29-octamethyl-8-(sec-butyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,23,26-pentaene-6,12,15,21,30-pentone)

PDB for NP0172576 ((2s,8s,14s,17s,20s,25s,28r,29s)-28-ethyl-3,9,18,23,26-pentahydroxy-2,14-diisopropyl-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,25,29-octamethyl-8-(sec-butyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,23,26-pentaene-6,12,15,21,30-pentone)

3D PDB for NP0172576 ((2s,8s,14s,17s,20s,25s,28r,29s)-28-ethyl-3,9,18,23,26-pentahydroxy-2,14-diisopropyl-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,25,29-octamethyl-8-(sec-butyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,23,26-pentaene-6,12,15,21,30-pentone)

SMILES for NP0172576 ((2s,8s,14s,17s,20s,25s,28r,29s)-28-ethyl-3,9,18,23,26-pentahydroxy-2,14-diisopropyl-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,25,29-octamethyl-8-(sec-butyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,23,26-pentaene-6,12,15,21,30-pentone)

INCHI for NP0172576 ((2s,8s,14s,17s,20s,25s,28r,29s)-28-ethyl-3,9,18,23,26-pentahydroxy-2,14-diisopropyl-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,25,29-octamethyl-8-(sec-butyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,23,26-pentaene-6,12,15,21,30-pentone)

Structure for NP0172576 ((2s,8s,14s,17s,20s,25s,28r,29s)-28-ethyl-3,9,18,23,26-pentahydroxy-2,14-diisopropyl-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,25,29-octamethyl-8-(sec-butyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,23,26-pentaene-6,12,15,21,30-pentone)

3D Structure for NP0172576 ((2s,8s,14s,17s,20s,25s,28r,29s)-28-ethyl-3,9,18,23,26-pentahydroxy-2,14-diisopropyl-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,25,29-octamethyl-8-(sec-butyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,23,26-pentaene-6,12,15,21,30-pentone)