NP-MRD: Showing NP-Card for (7e,9s,10s,11r,12r,13r,14r,15r,16s,17s,18e)-4,10,12,14,16,22-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione (NP0292777)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 00:28:18 UTC

Updated at

2022-09-10 00:28:18 UTC

NP-MRD ID

NP0292777

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7e,9s,10s,11r,12r,13r,14r,15r,16s,17s,18e)-4,10,12,14,16,22-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102202282D          

 45 47  0  0  1  0            999 V2000
    4.7513   -1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365   -1.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078   -1.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0035   -0.5292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214   -0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4005    0.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5436    0.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3856    0.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1633   -0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8104   -0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2675   -1.6023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0216   -1.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4964   -2.4198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3142   -2.3111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889   -3.2604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3050   -3.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2541   -4.0610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0066   -4.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8119   -4.7671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4450   -5.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1969   -5.3267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6644   -6.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4554   -5.7001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7234   -6.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6410   -5.8611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6900   -6.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8119   -5.7978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6380   -6.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266   -5.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3458   -5.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7584   -5.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8659   -4.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416   -4.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421   -3.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7194   -3.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4606   -4.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -3.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547   -3.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304   -2.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580   -2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8094   -2.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371   -2.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695   -3.1973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   -1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -0.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  7  5  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  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  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
  2 42  1  0  0  0  0
 42 43  2  0  0  0  0
 40 44  1  0  0  0  0
  3 44  1  0  0  0  0
 44 45  2  0  0  0  0
M  END

     RDKit          3D

 90 92  0  0  0  0  0  0  0  0999 V2000
   -2.4490    2.0383   -3.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598    1.8867   -1.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697    2.6726   -0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    3.8724   -1.1831 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795    4.5456   -1.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650    4.3500   -3.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655    5.7019   -1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077    5.7769   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787    5.4412    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.2703   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930    2.9862    0.2265 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9743    2.7113    1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438    1.9665   -0.7275 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1043    1.7502   -1.6666 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6029    0.6541   -0.2806 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0057    0.6280    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375   -0.2017    0.5051 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4703    0.4745    0.7175 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670   -1.5813   -0.0960 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2899   -2.6340    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895   -1.9632   -0.4679 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6380   -0.9392   -1.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983   -2.3351    0.5449 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6485   -2.8274    1.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553   -3.4444    0.0715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6198   -3.9491    1.0876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787   -3.0168   -1.1428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9045   -3.6173   -2.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9925   -3.6484   -1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0503   -2.9235   -0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2594   -3.0984   -1.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542   -1.9923    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3165   -2.0324    0.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282   -0.9821    0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1301   -1.2077    2.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603   -2.3400    2.7516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4111   -0.3704    2.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2360   -0.6676    4.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8789    0.7261    2.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0381    1.0171    0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591    0.1749    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168    0.6234   -1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3960    0.0936   -2.2770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3871    2.2569    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519    2.9142    1.4329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858    1.7791   -3.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759    1.2056   -3.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0455    2.9036   -3.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525    3.7942   -3.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145    6.6336   -1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963    6.2487    0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5911    6.1306    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3032    4.2020   -0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050    3.1441    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4823    3.6101    2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379    2.6296    2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212    1.8784    1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9794    2.3585   -1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341    1.7438   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7299    0.0587   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389    0.0629    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4518    1.6454    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7374    0.0695   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0926   -0.4027    1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896    0.4099    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991   -1.5053   -1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823   -2.5655    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727   -3.6132    0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045   -2.5692    1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059   -2.8567   -1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416   -0.3026   -0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687   -1.4156    0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1146   -1.9995    2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237   -3.7463    1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2590   -3.0961    2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430   -4.2748   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362   -4.7065    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5990   -1.9630   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987   -4.4888   -2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305   -4.0827   -3.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718   -2.8857   -2.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0212   -4.7342   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2233   -2.2515   -2.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2494   -4.0906   -2.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1673   -2.9599   -1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1813   -3.0490    2.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -1.7549    4.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3535   -0.1365    4.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254   -0.2638    4.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874    1.4455    2.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  2  0
  7  5  1  0
  5  6  1  0
  5  4  2  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  2 42  1  0
 42 43  2  0
 42 41  1  0
 41 40  2  0
 40 39  1  0
 39 37  2  0
 37 38  1  0
 37 35  1  0
 35 36  1  0
 35 34  2  0
 34 32  1  0
 32 33  2  0
 32 30  1  0
 30 31  1  0
 30 29  2  0
 29 27  1  0
 27 28  1  0
 27 25  1  0
 25 26  1  0
 25 23  1  0
 23 24  1  0
 23 21  1  0
 21 22  1  0
 21 19  1  0
 19 20  1  0
 19 17  1  0
 17 18  1  0
 17 15  1  0
 15 16  1  0
 15 13  1  0
 13 14  1  0
 40 44  1  0
 44 45  2  0
 13 11  1  0
 44  3  1  0
 34 41  1  0
 12 55  1  0
 12 56  1  0
 12 57  1  0
 11 54  1  1
 10 53  1  0
  9 52  1  0
  8 51  1  0
  7 50  1  0
  6 49  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 39 90  1  0
 38 87  1  0
 38 88  1  0
 38 89  1  0
 36 86  1  0
 31 83  1  0
 31 84  1  0
 31 85  1  0
 29 82  1  0
 27 78  1  6
 28 79  1  0
 28 80  1  0
 28 81  1  0
 25 76  1  6
 26 77  1  0
 23 72  1  1
 24 73  1  0
 24 74  1  0
 24 75  1  0
 21 70  1  6
 22 71  1  0
 19 66  1  6
 20 67  1  0
 20 68  1  0
 20 69  1  0
 17 64  1  1
 18 65  1  0
 15 60  1  6
 16 61  1  0
 16 62  1  0
 16 63  1  0
 13 58  1  6
 14 59  1  0
M  END


  Mrv1652309102202282D          

 45 47  0  0  1  0            999 V2000
    4.7513   -1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365   -1.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078   -1.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0035   -0.5292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214   -0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4005    0.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5436    0.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3856    0.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1633   -0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8104   -0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2675   -1.6023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0216   -1.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4964   -2.4198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3142   -2.3111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889   -3.2604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3050   -3.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2541   -4.0610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0066   -4.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8119   -4.7671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4450   -5.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1969   -5.3267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6644   -6.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4554   -5.7001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7234   -6.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6410   -5.8611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6900   -6.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8119   -5.7978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6380   -6.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266   -5.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3458   -5.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7584   -5.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8659   -4.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416   -4.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421   -3.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7194   -3.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4606   -4.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -3.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547   -3.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304   -2.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580   -2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8094   -2.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371   -2.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695   -3.1973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   -1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -0.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  7  5  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  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  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
  2 42  1  0  0  0  0
 42 43  2  0  0  0  0
 40 44  1  0  0  0  0
  3 44  1  0  0  0  0
 44 45  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0292777

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1\C=C/C=CC(O)=NC2=C(C)C(=O)C3=C(C=C(C)C(O)=C3C(=O)\C(C)=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H45NO9/c1-15-11-9-10-12-24(37)36-27-19(5)34(44)25-23(35(27)45)14-18(4)31(41)26(25)30(40)17(3)13-16(2)29(39)21(7)33(43)22(8)32(42)20(6)28(15)38/h9-16,20-22,28-29,32-33,38-39,41-43H,1-8H3,(H,36,37)/b11-9-,12-10?,17-13-/t15-,16-,20+,21+,22+,28-,29-,32+,33+/m0/s1

> <INCHI_KEY>
YIELQFCSZNNHLS-LQZVTDETSA-N

> <FORMULA>
C35H45NO9

> <MOLECULAR_WEIGHT>
623.743

> <EXACT_MASS>
623.309432033

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
67.71093442907383

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7E,9S,10S,11R,12R,13R,14R,15R,16S,17S,18E)-4,10,12,14,16,22-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0^{5,27}]octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione

> <JCHEM_LOGP>
4.049521287000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.971962918741674

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.146834865082105

> <JCHEM_PKA_STRONGEST_BASIC>
0.9496975013145932

> <JCHEM_POLAR_SURFACE_AREA>
184.95

> <JCHEM_REFRACTIVITY>
176.0181000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(7E,9S,10S,11R,12R,13R,14R,15R,16S,17S,18E)-4,10,12,14,16,22-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0^{5,27}]octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       8.869  -3.108   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.348  -3.349   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.361  -2.139   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       7.473  -0.988   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       8.813  -0.142   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.214   1.277   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.348   0.227   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.920   0.059   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.371  -0.585   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.579  -1.636   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.433  -2.991   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.840  -2.367   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.860  -4.517   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      17.387  -4.314   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      15.846  -6.086   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.369  -6.312   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.408  -7.581   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.812  -8.212   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      14.582  -8.898   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.764  -9.886   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.434  -9.943   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.307 -11.212   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.050 -10.640   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.550 -12.097   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.530 -10.941   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.621 -12.478   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.982 -10.823   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.658 -12.328   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.516 -10.290   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.245  -9.380   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.149 -10.461   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.350  -8.092   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.998  -8.829   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.745  -6.625   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.210  -6.927   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.727  -8.389   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.170  -5.784   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.662  -6.099   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.670  -4.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.215  -3.923   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.244  -5.108   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.789  -4.792   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.783  -5.968   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.805  -2.443   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.822  -1.257   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   42                                                  
CONECT    3    2    4   44                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   41                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   44                                                  
CONECT   41   40   34   42                                                  
CONECT   42   41    2   43                                                  
CONECT   43   42                                                            
CONECT   44   40    3   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₅NO₉

Average Mass

623.7430 Da

Monoisotopic Mass

623.30943 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]1\C=C/C=CC(O)=NC2=C(C)C(=O)C3=C(C=C(C)C(O)=C3C(=O)\C(C)=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C2=O

InChI Identifier

InChI=1S/C35H45NO9/c1-15-11-9-10-12-24(37)36-27-19(5)34(44)25-23(35(27)45)14-18(4)31(41)26(25)30(40)17(3)13-16(2)29(39)21(7)33(43)22(8)32(42)20(6)28(15)38/h9-16,20-22,28-29,32-33,38-39,41-43H,1-8H3,(H,36,37)/b11-9-,12-10?,17-13-/t15-,16-,20+,21+,22+,28-,29-,32+,33+/m0/s1

InChI Key

YIELQFCSZNNHLS-LQZVTDETSA-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

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (7e,9s,10s,11r,12r,13r,14r,15r,16s,17s,18e)-4,10,12,14,16,22-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione (NP0292777)

MOL for NP0292777 ((7e,9s,10s,11r,12r,13r,14r,15r,16s,17s,18e)-4,10,12,14,16,22-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione)

3D MOL for NP0292777 ((7e,9s,10s,11r,12r,13r,14r,15r,16s,17s,18e)-4,10,12,14,16,22-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione)

3D SDF for NP0292777 ((7e,9s,10s,11r,12r,13r,14r,15r,16s,17s,18e)-4,10,12,14,16,22-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione)

3D-SDF for NP0292777 ((7e,9s,10s,11r,12r,13r,14r,15r,16s,17s,18e)-4,10,12,14,16,22-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione)

PDB for NP0292777 ((7e,9s,10s,11r,12r,13r,14r,15r,16s,17s,18e)-4,10,12,14,16,22-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione)

3D PDB for NP0292777 ((7e,9s,10s,11r,12r,13r,14r,15r,16s,17s,18e)-4,10,12,14,16,22-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione)

SMILES for NP0292777 ((7e,9s,10s,11r,12r,13r,14r,15r,16s,17s,18e)-4,10,12,14,16,22-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione)

INCHI for NP0292777 ((7e,9s,10s,11r,12r,13r,14r,15r,16s,17s,18e)-4,10,12,14,16,22-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione)

Structure for NP0292777 ((7e,9s,10s,11r,12r,13r,14r,15r,16s,17s,18e)-4,10,12,14,16,22-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione)

3D Structure for NP0292777 ((7e,9s,10s,11r,12r,13r,14r,15r,16s,17s,18e)-4,10,12,14,16,22-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione)