NP-MRD: Showing NP-Card for 3-{[13-(12-carbamimidamido-4-methyldodec-8-en-2-yl)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid (NP0254485)

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Record Information

Version

2.0

Created at

2022-09-07 18:39:32 UTC

Updated at

2022-09-07 18:39:32 UTC

NP-MRD ID

NP0254485

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[13-(12-carbamimidamido-4-methyldodec-8-en-2-yl)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid

Description

3-{[13-(12-Carbamimidamido-4-methyldodec-8-en-2-yl)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]Tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. 3-{[13-(12-carbamimidamido-4-methyldodec-8-en-2-yl)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid is found in Streptomyces hygroscopicus. Based on a literature review very few articles have been published on 3-{[13-(12-carbamimidamido-4-methyldodec-8-en-2-yl)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]Tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072220392D          

 73 74  0  0  0  0            999 V2000
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   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   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802   -4.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -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  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 20  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  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
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  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  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 47 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 65 63  1  4  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 18 67  1  0  0  0  0
 67 68  1  0  0  0  0
 45 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 42 72  1  0  0  0  0
 72 73  1  0  0  0  0
M  END

     RDKit          3D

166167  0  0  0  0  0  0  0  0999 V2000
   14.2246   -0.1019    2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8913   -0.8544    1.8087 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1219   -1.2886    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0759   -2.3415    0.4630 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4415   -0.7295   -0.4954 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0528   -0.3530   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5585    0.2127   -1.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0982    0.6181   -1.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9437    1.6496   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2106    1.5445    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3941    0.4169    1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9090    0.8015    1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3520    1.2891   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9264    1.7065   -0.1254 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6629    2.8304    0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    0.6846   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744   -0.1301    0.9172 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9293    0.5927    2.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -1.0427    0.4600 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9041   -1.8666    1.5397 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778   -3.0141    1.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9180   -3.1339    3.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320   -4.1103    1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735   -4.7117    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402   -5.2146    0.5914 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.6334   -4.7705   -0.3373 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7451   -5.3852   -1.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -5.1755    0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8084   -3.4977    0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5944   -0.9191    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6283    0.4896   -0.5612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2035    0.4121   -1.8369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3377    0.9711   -0.5908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2484    2.3422   -0.6055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8332    2.8174    0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7336    3.8561    0.6931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0959    4.9744   -0.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2432    6.2597    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0443    6.4563    1.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6346    7.3294   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0700    7.6628   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5283    4.4010   -0.2099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2833    5.3108    0.8255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021    3.8392   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353    3.5649    0.4883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9045    4.8095    0.9429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923    2.6397    0.1748 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0289    3.5064   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499    1.6250    1.2533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9254    1.8463    2.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1071    0.2285    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725   -0.6338    0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818   -0.1430    0.0658 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0389   -0.0300   -1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5235    3.0216   -1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6717    2.7221   -0.1240 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8748    2.9403   -0.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309072220392D          

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    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -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  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 20  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  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
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  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  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 47 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 65 63  1  4  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 18 67  1  0  0  0  0
 67 68  1  0  0  0  0
 45 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 42 72  1  0  0  0  0
 72 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0254485

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCCC=CCCCNC(N)=N)CC(C)C1OC(=O)C=CC(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(O)C2O)CC(CC(O)CC(O)C(C)C(O)C=CC1C)OC(=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C53H93N3O17/c1-30(14-12-10-8-9-11-13-21-56-52(54)55)22-34(5)50-33(4)16-19-41(59)35(6)43(61)24-37(57)23-38(71-49(68)28-47(65)66)25-39-26-45(63)51(69)53(70,73-39)29-46(64)32(3)15-18-40(58)36(7)44(62)27-42(60)31(2)17-20-48(67)72-50/h8-9,16-17,19-20,30-46,50-51,57-64,69-70H,10-15,18,21-29H2,1-7H3,(H,65,66)(H4,54,55,56)

> <INCHI_KEY>
GZWCSBWYVZFWGF-UHFFFAOYSA-N

> <FORMULA>
C53H93N3O17

> <MOLECULAR_WEIGHT>
1044.331

> <EXACT_MASS>
1043.650498547

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
166

> <JCHEM_AVERAGE_POLARIZABILITY>
114.46876388407998

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[13-(12-carbamimidamido-4-methyldodec-8-en-2-yl)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid

> <JCHEM_LOGP>
0.8559042645572624

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.92783592736247

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2093698632529506

> <JCHEM_PKA_STRONGEST_BASIC>
12.236053367166909

> <JCHEM_POLAR_SURFACE_AREA>
363.33000000000004

> <JCHEM_REFRACTIVITY>
285.7364

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{[13-(12-carbamimidamido-4-methyldodec-8-en-2-yl)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -9.336  -8.470   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0     -12.003  -8.470   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0     -10.669 -10.780   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.043  -7.567   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003  -8.470   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.670  -8.470   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.337 -10.780   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.670 -13.090   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.338 -13.090   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.004 -15.400   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.670 -16.170   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.338 -17.710   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      18.672 -16.940   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      16.004 -18.480   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      16.004 -20.020   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.337 -20.020   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      12.003 -20.790   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      12.003 -22.330   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      13.337 -23.100   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.669 -24.640   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      12.003 -25.410   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       9.336 -25.410   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.003 -17.710   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      10.669 -18.480   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      18.672 -20.020   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      20.005 -20.790   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      20.005 -17.710   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    2   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   67                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44   72                                             
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   69                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   55                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   47   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   18   68                                                  
CONECT   68   67                                                            
CONECT   69   45   70                                                       
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   42   73                                                  
CONECT   73   72                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  148    0
END

View in JSmol

Synonyms

Value	Source
3-{[13-(12-carbamimidamido-4-methyldodec-8-en-2-yl)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoate	Generator

Chemical Formula

C₅₃H₉₃N₃O₁₇

Average Mass

1044.3310 Da

Monoisotopic Mass

1043.65050 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(CCCC=CCCCNC(N)=N)CC(C)C1OC(=O)C=CC(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(O)C2O)CC(CC(O)CC(O)C(C)C(O)C=CC1C)OC(=O)CC(O)=O

InChI Identifier

InChI=1S/C53H93N3O17/c1-30(14-12-10-8-9-11-13-21-56-52(54)55)22-34(5)50-33(4)16-19-41(59)35(6)43(61)24-37(57)23-38(71-49(68)28-47(65)66)25-39-26-45(63)51(69)53(70,73-39)29-46(64)32(3)15-18-40(58)36(7)44(62)27-42(60)31(2)17-20-48(67)72-50/h8-9,16-17,19-20,30-46,50-51,57-64,69-70H,10-15,18,21-29H2,1-7H3,(H,65,66)(H4,54,55,56)

InChI Key

GZWCSBWYVZFWGF-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

Species Name	Source	Reference
Streptomyces hygroscopicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Tricarboxylic acid or derivatives
Monosaccharide
Oxane
1,3-dicarbonyl compound
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Guanidine
Hemiacetal
Lactone
Secondary alcohol
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Carboximidamide
Polyol
Hydrocarbon derivative
Imine
Alcohol
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	0.86	ChemAxon
pKa (Strongest Acidic)	3.21	ChemAxon
pKa (Strongest Basic)	12.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	363.33 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	285.74 m³·mol⁻¹	ChemAxon
Polarizability	114.47 Å³	ChemAxon
Number of Rings	2	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

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

160312

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{[13-(12-carbamimidamido-4-methyldodec-8-en-2-yl)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid (NP0254485)

MOL for NP0254485 (3-{[13-(12-carbamimidamido-4-methyldodec-8-en-2-yl)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid)

3D MOL for NP0254485 (3-{[13-(12-carbamimidamido-4-methyldodec-8-en-2-yl)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid)

3D SDF for NP0254485 (3-{[13-(12-carbamimidamido-4-methyldodec-8-en-2-yl)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid)

3D-SDF for NP0254485 (3-{[13-(12-carbamimidamido-4-methyldodec-8-en-2-yl)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid)

PDB for NP0254485 (3-{[13-(12-carbamimidamido-4-methyldodec-8-en-2-yl)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid)

3D PDB for NP0254485 (3-{[13-(12-carbamimidamido-4-methyldodec-8-en-2-yl)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid)

SMILES for NP0254485 (3-{[13-(12-carbamimidamido-4-methyldodec-8-en-2-yl)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid)

INCHI for NP0254485 (3-{[13-(12-carbamimidamido-4-methyldodec-8-en-2-yl)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid)

Structure for NP0254485 (3-{[13-(12-carbamimidamido-4-methyldodec-8-en-2-yl)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid)

3D Structure for NP0254485 (3-{[13-(12-carbamimidamido-4-methyldodec-8-en-2-yl)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid)