NP-MRD: Showing NP-Card for 3-{5,14,17,20,23-pentahydroxy-3-[(4-hydroxyphenyl)methyl]-21-methyl-2,11-dioxo-12,18-bis(sec-butyl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaen-15-yl}propanimidic acid (NP0262987)

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Record Information

Version

2.0

Created at

2022-09-08 06:01:41 UTC

Updated at

2022-09-08 06:01:41 UTC

NP-MRD ID

NP0262987

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{5,14,17,20,23-pentahydroxy-3-[(4-hydroxyphenyl)methyl]-21-methyl-2,11-dioxo-12,18-bis(sec-butyl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaen-15-yl}propanimidic acid

Description

3-[12,18-Bis(butan-2-yl)-5,14,17,20,23-pentahydroxy-3-[(4-hydroxyphenyl)methyl]-21-methyl-2,11-dioxo-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]Heptacosa-4,13,16,19,22-pentaen-15-yl]propanimidic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. 3-[12,18-Bis(butan-2-yl)-5,14,17,20,23-pentahydroxy-3-[(4-hydroxyphenyl)methyl]-21-methyl-2,11-dioxo-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]Heptacosa-4,13,16,19,22-pentaen-15-yl]propanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241511392D          

 56 59  0  0  0  0            999 V2000
    6.7774   -5.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022   -5.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0019   -4.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8267   -4.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5766   -3.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9762   -2.9886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7941   -3.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1092   -3.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2968   -2.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1146   -2.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9816   -1.6803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5762   -1.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3688   -1.3374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783   -0.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8410    0.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3343    1.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7899    0.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5857   -0.0785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5093    0.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0022    1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7597    1.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6833    1.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3565    2.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2801    3.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9533    3.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7029    3.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3761    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7793    2.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1061    2.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0865    0.6106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    1.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4435    1.8867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6598    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8910    0.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3689    0.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848   -0.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6130   -0.1319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8291   -0.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0744   -0.0558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6600   -1.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2747   -1.7468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9872   -2.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1737   -2.6577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5130   -3.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2254   -3.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120   -4.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244   -4.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110   -4.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6503   -5.4755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3265   -3.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7517   -3.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3521   -4.4469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761   -1.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7070   -2.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614   -0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305   -0.0962    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 44 50  1  0  0  0  0
 50 51  1  0  0  0  0
  5 51  1  0  0  0  0
 51 52  2  0  0  0  0
 40 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

     RDKit          3D

114117  0  0  0  0  0  0  0  0999 V2000
   -4.4462   -2.6430   -3.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2293   -2.4239   -2.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5241   -2.9181   -0.8983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3606   -2.7055    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0957   -2.5455   -0.7255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6467   -3.1566    0.5375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7114   -4.1931    0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -5.2336    1.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098   -4.1984    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2248   -4.3379   -1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4420   -3.0631    0.7020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260   -2.9192    0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2962   -2.5607    1.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158   -3.1381   -0.2734 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3185   -4.5982   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2312   -4.5231    0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7331   -3.1192    1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660   -2.4570   -0.1175 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5920   -1.4055   -0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7252   -1.6128   -1.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449   -0.0579   -1.1331 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1749    0.9381   -0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6520    0.8979    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6920    0.1399    1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0850    0.1713    2.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4389    0.9796    3.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8312    1.0178    4.6246 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934    1.7517    2.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0141    1.7091    1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901    0.2409   -0.3292 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998    1.0520   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026    1.9308    0.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834    1.1539   -1.5611 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1744    0.7004   -2.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799    1.8778   -3.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7518    2.9388   -2.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070    2.5703   -1.8973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913    3.2483   -1.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946    4.0050   -2.6090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5486    3.2538   -0.4663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5574    4.5822    0.1947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4961    4.5853    1.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515    5.0962    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598    5.3245   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8744    2.7888   -0.8266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8238    2.0960   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9734    2.6792    0.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7916    0.7599    0.5419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5242    0.8902    2.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5776    1.7242    2.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9442    1.2063    2.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0293    2.0101    3.0568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2433    0.1030    2.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7062   -0.0590   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7130   -1.1470   -0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802   -0.8480   -2.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0914   -3.1475   -4.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353   -1.6766   -3.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878   -3.2901   -3.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5586   -1.3613   -1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1481   -3.0859   -2.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5118   -4.0515   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6205   -3.6272    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3508   -2.2402    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914   -2.0143    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627   -3.0984   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031   -2.7407    1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -5.1699    0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609   -4.7780   -1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221   -3.3173   -1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571   -4.8955   -1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702   -2.2497    1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757   -3.0370   -1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5233   -5.3195   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8696   -4.7915   -1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420   -4.6797    1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0002   -5.3088    0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8390   -3.1745    0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5870   -2.6204    1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661   -0.0474   -2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7275    1.9351   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9852    0.7720   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437   -0.4976    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6056    0.4284    4.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    2.4081    3.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1962    2.3218    1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9327   -0.2897    0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662    0.6469   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841   -0.1703   -3.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168    0.5579   -3.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434    2.2265   -4.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499    1.6878   -3.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826    3.9708   -2.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245    2.7680   -1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0427    2.5572    0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241511392D          

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M  END
> <DATABASE_ID>
NP0262987

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1NC(=O)C(C)NC(=O)C2CCCN2C(=O)C(CC2=CC=C(O)C=C2)NC(=O)C2CCCN2C(=O)C(NC(=O)C(CCC(N)=O)NC1=O)C(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C39H58N8O9/c1-6-21(3)31-37(54)42-26(16-17-30(40)49)34(51)45-32(22(4)7-2)39(56)47-19-9-11-29(47)36(53)43-27(20-24-12-14-25(48)15-13-24)38(55)46-18-8-10-28(46)35(52)41-23(5)33(50)44-31/h12-15,21-23,26-29,31-32,48H,6-11,16-20H2,1-5H3,(H2,40,49)(H,41,52)(H,42,54)(H,43,53)(H,44,50)(H,45,51)

> <INCHI_KEY>
ABLJJFBJJTYMSL-UHFFFAOYSA-N

> <FORMULA>
C39H58N8O9

> <MOLECULAR_WEIGHT>
782.94

> <EXACT_MASS>
782.43267548

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
81.80303883522937

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[12,18-bis(butan-2-yl)-3-[(4-hydroxyphenyl)methyl]-21-methyl-2,5,11,14,17,20,23-heptaoxo-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosan-15-yl]propanamide

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
-0.35350632600000154

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.68019829294318

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.500649606766428

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5872072340405543

> <JCHEM_POLAR_SURFACE_AREA>
249.44

> <JCHEM_REFRACTIVITY>
202.86570000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{3-[(4-hydroxyphenyl)methyl]-21-methyl-2,5,11,14,17,20,23-heptaoxo-12,18-bis(sec-butyl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosan-15-yl}propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      12.651  -9.621   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.191  -9.593   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.937  -8.246   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.477  -8.218   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.143  -6.926   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      14.889  -5.579   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      16.416  -5.781   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      17.004  -7.204   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      17.354  -4.560   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.881  -4.762   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      16.766  -3.137   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      17.876  -2.069   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      19.355  -2.496   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      17.506  -0.574   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.370   0.701   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.424   1.916   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.408   1.449   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      16.027  -0.147   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      15.884   1.387   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      16.804   2.622   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      14.485   2.030   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.342   3.563   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.599   4.454   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.456   5.987   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.713   6.877   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.112   6.234   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      19.369   7.124   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      18.255   4.701   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.998   3.810   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      13.228   1.140   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      11.940   1.984   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.028   3.522   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.565   1.291   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.130   1.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.155   0.657   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.932  -0.206   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      10.478  -0.246   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       9.014  -0.726   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.606  -0.104   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.699  -2.234   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       9.846  -3.261   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       9.309  -4.704   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.791  -4.961   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      10.291  -5.891   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.754  -7.334   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.236  -7.591   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.699  -9.034   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.180  -9.291   0.000  0.00  0.00           O+0
HETATM   49  N   UNK     0       8.681 -10.221   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      11.809  -5.634   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      12.603  -6.954   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      11.857  -8.301   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       7.235  -2.714   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.920  -4.221   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.088  -1.687   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.404  -0.180   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   51                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   23                                                       
CONECT   30   21   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   37                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   33   38                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   53                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   50                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   44   51                                                       
CONECT   51   50    5   52                                                  
CONECT   52   51                                                            
CONECT   53   40   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  118    0
END

View in JSmol

Synonyms

Value	Source
3-[12,18-Bis(butan-2-yl)-5,14,17,20,23-pentahydroxy-3-[(4-hydroxyphenyl)methyl]-21-methyl-2,11-dioxo-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0,]heptacosa-4,13,16,19,22-pentaen-15-yl]propanimidate	Generator
3-[12,18-Bis(butan-2-yl)-5,14,17,20,23-pentahydroxy-3-[(4-hydroxyphenyl)methyl]-21-methyl-2,11-dioxo-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaen-15-yl]propanimidate	Generator

Chemical Formula

C₃₉H₅₈N₈O₉

Average Mass

782.9400 Da

Monoisotopic Mass

782.43268 Da

IUPAC Name

3-[12,18-bis(butan-2-yl)-3-[(4-hydroxyphenyl)methyl]-21-methyl-2,5,11,14,17,20,23-heptaoxo-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosan-15-yl]propanamide

Traditional Name

3-{3-[(4-hydroxyphenyl)methyl]-21-methyl-2,5,11,14,17,20,23-heptaoxo-12,18-bis(sec-butyl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosan-15-yl}propanamide

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC(=O)C(C)NC(=O)C2CCCN2C(=O)C(CC2=CC=C(O)C=C2)NC(=O)C2CCCN2C(=O)C(NC(=O)C(CCC(N)=O)NC1=O)C(C)CC

InChI Identifier

InChI=1S/C39H58N8O9/c1-6-21(3)31-37(54)42-26(16-17-30(40)49)34(51)45-32(22(4)7-2)39(56)47-19-9-11-29(47)36(53)43-27(20-24-12-14-25(48)15-13-24)38(55)46-18-8-10-28(46)35(52)41-23(5)33(50)44-31/h12-15,21-23,26-29,31-32,48H,6-11,16-20H2,1-5H3,(H2,40,49)(H,41,52)(H,42,54)(H,43,53)(H,44,50)(H,45,51)

InChI Key

ABLJJFBJJTYMSL-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Carboxamide group
Lactam
Organoheterocyclic compound
Azacycle
Polyol
Carboximidic acid derivative
Carboximidic acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.15	ALOGPS
logP	-0.35	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	249.44 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	202.87 m³·mol⁻¹	ChemAxon
Polarizability	81.8 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{5,14,17,20,23-pentahydroxy-3-[(4-hydroxyphenyl)methyl]-21-methyl-2,11-dioxo-12,18-bis(sec-butyl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaen-15-yl}propanimidic acid (NP0262987)

MOL for NP0262987 (3-{5,14,17,20,23-pentahydroxy-3-[(4-hydroxyphenyl)methyl]-21-methyl-2,11-dioxo-12,18-bis(sec-butyl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaen-15-yl}propanimidic acid)

3D MOL for NP0262987 (3-{5,14,17,20,23-pentahydroxy-3-[(4-hydroxyphenyl)methyl]-21-methyl-2,11-dioxo-12,18-bis(sec-butyl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaen-15-yl}propanimidic acid)

3D SDF for NP0262987 (3-{5,14,17,20,23-pentahydroxy-3-[(4-hydroxyphenyl)methyl]-21-methyl-2,11-dioxo-12,18-bis(sec-butyl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaen-15-yl}propanimidic acid)

3D-SDF for NP0262987 (3-{5,14,17,20,23-pentahydroxy-3-[(4-hydroxyphenyl)methyl]-21-methyl-2,11-dioxo-12,18-bis(sec-butyl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaen-15-yl}propanimidic acid)

PDB for NP0262987 (3-{5,14,17,20,23-pentahydroxy-3-[(4-hydroxyphenyl)methyl]-21-methyl-2,11-dioxo-12,18-bis(sec-butyl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaen-15-yl}propanimidic acid)

3D PDB for NP0262987 (3-{5,14,17,20,23-pentahydroxy-3-[(4-hydroxyphenyl)methyl]-21-methyl-2,11-dioxo-12,18-bis(sec-butyl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaen-15-yl}propanimidic acid)

SMILES for NP0262987 (3-{5,14,17,20,23-pentahydroxy-3-[(4-hydroxyphenyl)methyl]-21-methyl-2,11-dioxo-12,18-bis(sec-butyl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaen-15-yl}propanimidic acid)

INCHI for NP0262987 (3-{5,14,17,20,23-pentahydroxy-3-[(4-hydroxyphenyl)methyl]-21-methyl-2,11-dioxo-12,18-bis(sec-butyl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaen-15-yl}propanimidic acid)

Structure for NP0262987 (3-{5,14,17,20,23-pentahydroxy-3-[(4-hydroxyphenyl)methyl]-21-methyl-2,11-dioxo-12,18-bis(sec-butyl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaen-15-yl}propanimidic acid)

3D Structure for NP0262987 (3-{5,14,17,20,23-pentahydroxy-3-[(4-hydroxyphenyl)methyl]-21-methyl-2,11-dioxo-12,18-bis(sec-butyl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0⁶,¹⁰]heptacosa-4,13,16,19,22-pentaen-15-yl}propanimidic acid)