NP-MRD: Showing NP-Card for (2z)-n-{3-[14,17-bis({3-[(2z)-n,5-dihydroxy-3-methylpent-2-enamido]propyl})-3,6,9,12,15,18-hexahydroxy-5,8-bis(hydroxymethyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]propyl}-n,5-dihydroxy-3-methylpent-2-enamide (NP0302734)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 16:30:28 UTC

Updated at

2022-09-10 16:30:28 UTC

NP-MRD ID

NP0302734

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2z)-n-{3-[14,17-bis({3-[(2z)-n,5-dihydroxy-3-methylpent-2-enamido]propyl})-3,6,9,12,15,18-hexahydroxy-5,8-bis(hydroxymethyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]propyl}-n,5-dihydroxy-3-methylpent-2-enamide

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102218302D          

 67 67  0  0  0  0            999 V2000
   -2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    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
    0.0000    4.1250    0.0000 N   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
   -0.7145    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 N   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
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    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
    7.8592    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  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    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 19  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 25  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  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  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 45 31  1  4  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 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
 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 62 48  1  4  0  0  0
 62 63  2  0  0  0  0
 11 63  1  0  0  0  0
 63 64  1  0  0  0  0
  2 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
M  END

     RDKit          3D

134134  0  0  0  0  0  0  0  0999 V2000
    3.6686    3.4047    3.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648    3.1328    3.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917    2.1137    4.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467    1.6646    4.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5504    2.2511    4.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    0.4973    5.3605 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118   -0.0946    5.7554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612   -0.1117    5.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641   -1.1791    4.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9964   -0.6962    3.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5852   -1.8363    2.8644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1227   -1.2862    1.6996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186   -1.7103    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004   -0.8990   -0.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7314   -3.1657    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6832   -3.5410   -0.5862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6042   -3.9697   -1.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8108   -4.2399   -2.4322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490   -4.2455   -2.5334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0837   -5.7471   -2.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9891   -6.1441   -3.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5870   -3.8491   -3.8571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663   -3.3694   -4.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467   -3.1550   -5.9893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5197   -3.0204   -4.8042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1565   -2.7155   -6.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7789   -1.5600   -6.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211   -2.1219   -3.8394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9364   -1.3412   -2.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9169   -0.4629   -2.4609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816   -1.1446   -2.3699 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3527   -0.2038   -2.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425    1.2082   -3.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474    1.6941   -4.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    3.1505   -4.0220 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9532    3.8331   -4.7505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8965    3.8999   -3.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963    5.1212   -3.1700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035    3.2792   -2.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855    3.8673   -1.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0030    3.0508   -1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8682    5.2771   -1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8292    5.4163    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9652    4.8448    0.6489 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280   -0.9097   -1.0119 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525   -1.2842    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330   -0.3697    1.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0761   -2.6904    0.6108 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3965   -3.4011    0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792   -3.5205   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697   -4.2320    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607   -3.4522    1.1400 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -3.6619    2.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2070   -2.4597    0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3806   -2.3531   -0.5076 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9166   -1.6298    1.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8019   -0.7178    1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4097    0.0318    2.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841   -0.3967    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9912    1.0442   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4706    1.2805   -1.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284   -2.7542    1.6920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479   -2.7927    2.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604   -3.7370    3.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714    4.0662    2.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5934    4.0842    1.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7773    4.9894    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461    3.2518    4.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1004    2.7154    2.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8147    4.4421    3.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6055    1.4959    4.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -0.5012    4.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071    0.7591    5.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572   -0.4315    6.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2607   -1.6609    5.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183   -1.9286    4.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8783   -0.0431    3.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740   -0.1603    3.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880   -2.3397    3.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0624   -0.6108   -0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0376   -3.6725    1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7352   -3.6177    0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3188   -5.0961   -2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705   -3.7071   -2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9792   -6.1045   -1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9826   -6.2576   -2.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363   -6.2077   -4.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3671   -2.3436   -6.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964   -4.0069   -4.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0869   -2.6551   -6.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5431   -3.5534   -6.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2810   -0.7451   -6.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503    0.0317   -1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225   -2.1791   -2.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8358   -0.6729   -3.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2558   -0.2274   -2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    1.6206   -2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0460    1.7397   -3.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293    1.2425   -4.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985    1.5033   -5.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590    4.3930   -4.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604    2.1790   -2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503    2.6941   -0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1580    2.1471   -1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9133    3.6442   -1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8487    5.7272   -1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0856    5.9224   -1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8295    6.5001    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026    4.9334    0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7466    4.4158    1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0420   -0.6344    1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4106   -3.2412   -0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109   -2.8616    1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437   -4.4062    1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036   -4.1983   -1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575   -2.6206   -0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458   -4.3381   -0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3379   -5.2192    0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9472   -2.8019    2.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6794   -1.7967    2.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8288    0.9526    2.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3927   -0.6362    3.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726    0.2576    2.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4427   -0.4102    0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0257   -1.0842   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8995    1.1728   -0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4302    1.7810    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    0.4999   -2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0771   -4.4773    3.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326    3.8693    3.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639    5.1240    3.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353    3.0953    1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549    4.4308    1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3067    5.6251    0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 65  1  0
 65 66  1  0
 66 67  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 31 45  1  0
 45 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  2  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 48 62  1  0
 62 63  2  3
 63 64  1  0
 63 11  1  0
  1 68  1  0
  1 69  1  0
  1 70  1  0
 65130  1  0
 65131  1  0
 66132  1  0
 66133  1  0
 67134  1  0
  3 71  1  0
  7 72  1  0
  8 73  1  0
  8 74  1  0
  9 75  1  0
  9 76  1  0
 10 77  1  0
 10 78  1  0
 11 79  1  1
 14 80  1  0
 15 81  1  0
 15 82  1  0
 18 83  1  0
 19 84  1  1
 20 85  1  0
 20 86  1  0
 21 87  1  0
 24 88  1  0
 25 89  1  1
 26 90  1  0
 26 91  1  0
 27 92  1  0
 30 93  1  0
 31 94  1  1
 32 95  1  0
 32 96  1  0
 33 97  1  0
 33 98  1  0
 34 99  1  0
 34100  1  0
 36101  1  0
 39102  1  0
 41103  1  0
 41104  1  0
 41105  1  0
 42106  1  0
 42107  1  0
 43108  1  0
 43109  1  0
 44110  1  0
 47111  1  0
 48112  1  6
 49113  1  0
 49114  1  0
 50115  1  0
 50116  1  0
 51117  1  0
 51118  1  0
 53119  1  0
 56120  1  0
 58121  1  0
 58122  1  0
 58123  1  0
 59124  1  0
 59125  1  0
 60126  1  0
 60127  1  0
 61128  1  0
 64129  1  0
M  END


  Mrv1652309102218302D          

 67 67  0  0  0  0            999 V2000
   -2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    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
    0.0000    4.1250    0.0000 N   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
   -0.7145    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 N   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
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    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
    7.8592    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  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    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 19  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 25  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  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  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 45 31  1  4  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 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
 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 62 48  1  4  0  0  0
 62 63  2  0  0  0  0
 11 63  1  0  0  0  0
 63 64  1  0  0  0  0
  2 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0302734

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CCO)=C\C(=O)N(O)CCCC1N=C(O)CN=C(O)C(CO)N=C(O)C(CO)N=C(O)C(CCCN(O)C(=O)\C=C(\C)CCO)N=C(O)C(CCCN(O)C(=O)\C=C(\C)CCO)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H67N9O17/c1-25(10-16-51)19-34(57)48(65)13-4-7-28-38(61)44-29(8-5-14-49(66)35(58)20-26(2)11-17-52)39(62)45-30(9-6-15-50(67)36(59)21-27(3)12-18-53)40(63)47-32(24-55)41(64)46-31(23-54)37(60)42-22-33(56)43-28/h19-21,28-32,51-55,65-67H,4-18,22-24H2,1-3H3,(H,42,60)(H,43,56)(H,44,61)(H,45,62)(H,46,64)(H,47,63)/b25-19-,26-20-,27-21-

> <INCHI_KEY>
BTHUUTBVHUBHNR-NUXAPDCQSA-N

> <FORMULA>
C41H67N9O17

> <MOLECULAR_WEIGHT>
958.033

> <EXACT_MASS>
957.465491733

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
95.94035798496006

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-N-{3-[14,17-bis({3-[(2Z)-N,5-dihydroxy-3-methylpent-2-enamido]propyl})-3,6,9,12,15,18-hexahydroxy-5,8-bis(hydroxymethyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]propyl}-N,5-dihydroxy-3-methylpent-2-enamide

> <JCHEM_LOGP>
-2.0639488656666654

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.151133313805652

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.655331108118789

> <JCHEM_PKA_STRONGEST_BASIC>
-5.509292807864687

> <JCHEM_POLAR_SURFACE_AREA>
418.3100000000001

> <JCHEM_REFRACTIVITY>
240.6656000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-N-{3-[14,17-bis({3-[(2Z)-N,5-dihydroxy-3-methylpent-2-enamido]propyl})-3,6,9,12,15,18-hexahydroxy-5,8-bis(hydroxymethyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]propyl}-N,5-dihydroxy-3-methylpent-2-enamide

> <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      -4.001  17.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  16.940   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  14.630   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000  15.400   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -1.334  13.090   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0      -2.667  12.320   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.000  12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.000   7.700   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334  10.010   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -2.667   6.160   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      -2.667   3.080   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.000  -1.540   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      -0.000   1.540   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   36  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   45  N   UNK     0       2.667   3.080   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0       9.336   5.390   0.000  0.00  0.00           N+0
HETATM   53  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      10.669   7.700   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      14.670   5.390   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      13.337   7.700   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      12.003  10.010   0.000  0.00  0.00           O+0
HETATM   62  N   UNK     0       2.667   6.160   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -1.334  17.710   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       0.000  16.940   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       1.334  17.710   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   65                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   63                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   45                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   31   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   62                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60                                                            
CONECT   62   48   63                                                       
CONECT   63   62   11   64                                                  
CONECT   64   63                                                            
CONECT   65    2   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  134    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₇N₉O₁₇

Average Mass

958.0330 Da

Monoisotopic Mass

957.46549 Da

IUPAC Name

(2Z)-N-{3-[14,17-bis({3-[(2Z)-N,5-dihydroxy-3-methylpent-2-enamido]propyl})-3,6,9,12,15,18-hexahydroxy-5,8-bis(hydroxymethyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]propyl}-N,5-dihydroxy-3-methylpent-2-enamide

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C(CCO)=C\C(=O)N(O)CCCC1N=C(O)CN=C(O)C(CO)N=C(O)C(CO)N=C(O)C(CCCN(O)C(=O)\C=C(\C)CCO)N=C(O)C(CCCN(O)C(=O)\C=C(\C)CCO)N=C1O

InChI Identifier

InChI=1S/C41H67N9O17/c1-25(10-16-51)19-34(57)48(65)13-4-7-28-38(61)44-29(8-5-14-49(66)35(58)20-26(2)11-17-52)39(62)45-30(9-6-15-50(67)36(59)21-27(3)12-18-53)40(63)47-32(24-55)41(64)46-31(23-54)37(60)42-22-33(56)43-28/h19-21,28-32,51-55,65-67H,4-18,22-24H2,1-3H3,(H,42,60)(H,43,56)(H,44,61)(H,45,62)(H,46,64)(H,47,63)/b25-19-,26-20-,27-21-

InChI Key

BTHUUTBVHUBHNR-NUXAPDCQSA-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
Aspergillus fumigatus	LOTUS Database	35616633

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
logP	-2.1	ChemAxon
pKa (Strongest Acidic)	2.66	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	418.31 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	240.67 m³·mol⁻¹	ChemAxon
Polarizability	95.94 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2z)-n-{3-[14,17-bis({3-[(2z)-n,5-dihydroxy-3-methylpent-2-enamido]propyl})-3,6,9,12,15,18-hexahydroxy-5,8-bis(hydroxymethyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]propyl}-n,5-dihydroxy-3-methylpent-2-enamide (NP0302734)

MOL for NP0302734 ((2z)-n-{3-[14,17-bis({3-[(2z)-n,5-dihydroxy-3-methylpent-2-enamido]propyl})-3,6,9,12,15,18-hexahydroxy-5,8-bis(hydroxymethyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]propyl}-n,5-dihydroxy-3-methylpent-2-enamide)

3D MOL for NP0302734 ((2z)-n-{3-[14,17-bis({3-[(2z)-n,5-dihydroxy-3-methylpent-2-enamido]propyl})-3,6,9,12,15,18-hexahydroxy-5,8-bis(hydroxymethyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]propyl}-n,5-dihydroxy-3-methylpent-2-enamide)

3D SDF for NP0302734 ((2z)-n-{3-[14,17-bis({3-[(2z)-n,5-dihydroxy-3-methylpent-2-enamido]propyl})-3,6,9,12,15,18-hexahydroxy-5,8-bis(hydroxymethyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]propyl}-n,5-dihydroxy-3-methylpent-2-enamide)

3D-SDF for NP0302734 ((2z)-n-{3-[14,17-bis({3-[(2z)-n,5-dihydroxy-3-methylpent-2-enamido]propyl})-3,6,9,12,15,18-hexahydroxy-5,8-bis(hydroxymethyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]propyl}-n,5-dihydroxy-3-methylpent-2-enamide)

PDB for NP0302734 ((2z)-n-{3-[14,17-bis({3-[(2z)-n,5-dihydroxy-3-methylpent-2-enamido]propyl})-3,6,9,12,15,18-hexahydroxy-5,8-bis(hydroxymethyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]propyl}-n,5-dihydroxy-3-methylpent-2-enamide)

3D PDB for NP0302734 ((2z)-n-{3-[14,17-bis({3-[(2z)-n,5-dihydroxy-3-methylpent-2-enamido]propyl})-3,6,9,12,15,18-hexahydroxy-5,8-bis(hydroxymethyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]propyl}-n,5-dihydroxy-3-methylpent-2-enamide)

SMILES for NP0302734 ((2z)-n-{3-[14,17-bis({3-[(2z)-n,5-dihydroxy-3-methylpent-2-enamido]propyl})-3,6,9,12,15,18-hexahydroxy-5,8-bis(hydroxymethyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]propyl}-n,5-dihydroxy-3-methylpent-2-enamide)

INCHI for NP0302734 ((2z)-n-{3-[14,17-bis({3-[(2z)-n,5-dihydroxy-3-methylpent-2-enamido]propyl})-3,6,9,12,15,18-hexahydroxy-5,8-bis(hydroxymethyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]propyl}-n,5-dihydroxy-3-methylpent-2-enamide)

Structure for NP0302734 ((2z)-n-{3-[14,17-bis({3-[(2z)-n,5-dihydroxy-3-methylpent-2-enamido]propyl})-3,6,9,12,15,18-hexahydroxy-5,8-bis(hydroxymethyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]propyl}-n,5-dihydroxy-3-methylpent-2-enamide)

3D Structure for NP0302734 ((2z)-n-{3-[14,17-bis({3-[(2z)-n,5-dihydroxy-3-methylpent-2-enamido]propyl})-3,6,9,12,15,18-hexahydroxy-5,8-bis(hydroxymethyl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]propyl}-n,5-dihydroxy-3-methylpent-2-enamide)