NP-MRD: Showing NP-Card for 3-oxo-3-({5,7,9,11,23,25,27,31,33,34,35-undecahydroxy-10,14,18,22,26,30-hexamethyl-15-[10-(n'-methylcarbamimidamido)decan-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-3-yl}oxy)propanoic acid (NP0250205)

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Record Information

Version

2.0

Created at

2022-09-07 12:58:49 UTC

Updated at

2022-09-07 12:58:49 UTC

NP-MRD ID

NP0250205

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-oxo-3-({5,7,9,11,23,25,27,31,33,34,35-undecahydroxy-10,14,18,22,26,30-hexamethyl-15-[10-(n'-methylcarbamimidamido)decan-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-3-yl}oxy)propanoic acid

Description

3-Oxo-3-({5,7,9,11,23,25,27,31,33,34,35-undecahydroxy-10,14,18,22,26,30-hexamethyl-15-[10-(N'-methylcarbamimidamido)decan-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]Heptatriaconta-12,18-dien-3-yl}oxy)propanoic 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-oxo-3-({5,7,9,11,23,25,27,31,33,34,35-undecahydroxy-10,14,18,22,26,30-hexamethyl-15-[10-(n'-methylcarbamimidamido)decan-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-3-yl}oxy)propanoic acid is found in Streptomyces hygroscopicus. 3-Oxo-3-({5,7,9,11,23,25,27,31,33,34,35-undecahydroxy-10,14,18,22,26,30-hexamethyl-15-[10-(N'-methylcarbamimidamido)decan-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]Heptatriaconta-12,18-dien-3-yl}oxy)propanoic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241513132D          

 77 78  0  0  0  0            999 V2000
   -9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    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
   -2.1434    1.2375    0.0000 C   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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    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
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 O   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    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
    7.1447    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    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  2  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  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 22 23  1  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
 47 49  1  0  0  0  0
 42 49  1  0  0  0  0
 49 50  1  0  0  0  0
 45 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  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
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 66 64  1  4  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 16 68  1  0  0  0  0
 68 69  1  0  0  0  0
 52 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 71 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 74 76  1  0  0  0  0
 20 77  1  0  0  0  0
M  END

     RDKit          3D

178179  0  0  0  0  0  0  0  0999 V2000
   14.1089   -0.3027    3.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1440   -1.0127    2.5478 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8283   -0.7226    1.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8947   -1.7332    0.3203 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1645   -2.3430   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4298    0.6066    1.0336 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3539    1.1950    1.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0061    0.5847    1.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6399    0.7340    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2523    0.1031   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8568    0.2373   -1.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4976   -0.3586   -1.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4855    0.3451   -1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0565   -0.1875   -1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    0.6276   -0.3563 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7161    0.3765    1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7354    0.4754   -0.4503 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2102   -0.7500   -0.2204 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386   -1.6965   -0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1497   -1.7566   -0.7749 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717   -2.8714   -1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4778   -3.4161   -2.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1368   -3.4819   -0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4093   -3.6029    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1548   -4.0330    1.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   -5.3741    0.8917 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8427   -6.4355    1.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355   -5.3666    0.3876 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1328   -6.1102   -0.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870   -5.8824    1.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313   -5.1903    1.2148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8864   -3.8614    0.8796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492   -5.8744    0.2578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0250   -5.2489   -1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5113   -5.8029    0.7152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6767   -6.2838    1.9921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0515   -4.3928    0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5475   -4.4710    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2434   -3.2147    0.9162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6534   -3.6369    1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2348   -2.1574   -0.1388 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9214   -2.7431   -1.3661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4908   -1.3412   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3011    0.0802    0.2916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7402    0.0472    1.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4317    0.7199   -0.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2897    2.0692   -0.3342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2632    2.5898   -1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8579    4.0026   -1.0650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5132    4.5849    0.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2611    5.7343   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3750    6.2875   -1.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9566    6.3587    1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6920    7.5791    0.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3471    8.2639    1.4427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6394    7.9665   -0.7018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475    4.0319   -0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8204    5.4503   -0.9350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5327    5.9102    0.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327    5.4273   -1.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619    4.5248   -1.0375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0893    3.5047   -1.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805    5.3198   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082    4.8169    0.8707 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6010    5.7877    1.6287 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8105    3.5231    0.7769 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6004    2.8304    2.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241513132D          

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   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 O   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    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
    7.1447    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    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  2  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  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 22 23  1  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
 47 49  1  0  0  0  0
 42 49  1  0  0  0  0
 49 50  1  0  0  0  0
 45 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  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
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 66 64  1  4  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 16 68  1  0  0  0  0
 68 69  1  0  0  0  0
 52 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 71 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 74 76  1  0  0  0  0
 20 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0250205

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C56H101N3O18/c1-32-17-15-18-36(5)54(73)76-52(34(3)16-13-11-9-10-12-14-23-59-55(57)58-8)35(4)20-22-44(63)37(6)46(65)26-40(61)24-39(60)25-41(75-51(71)30-50(69)70)27-42-28-48(67)53(72)56(74,77-42)31-49(68)33(2)19-21-43(62)38(7)47(66)29-45(32)64/h18,20,22,32-35,37-49,52-53,60-68,72,74H,9-17,19,21,23-31H2,1-8H3,(H,69,70)(H3,57,58,59)

> <INCHI_KEY>
QSNSHXCNOZBDFE-UHFFFAOYSA-N

> <FORMULA>
C56H101N3O18

> <MOLECULAR_WEIGHT>
1104.427

> <EXACT_MASS>
1103.708013424

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
178

> <JCHEM_AVERAGE_POLARIZABILITY>
121.43361389084842

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-oxo-3-({5,7,9,11,23,25,27,31,33,34,35-undecahydroxy-10,14,18,22,26,30-hexamethyl-15-[10-(N'-methylcarbamimidamido)decan-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-3-yl}oxy)propanoic acid

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.0335936616748427

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.9351941689843

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.199519924523651

> <JCHEM_PKA_STRONGEST_BASIC>
12.400249973582

> <JCHEM_POLAR_SURFACE_AREA>
369.57

> <JCHEM_REFRACTIVITY>
300.03079999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxo-3-({5,7,9,11,23,25,27,31,33,34,35-undecahydroxy-10,14,18,22,26,30-hexamethyl-15-[10-(N'-methylcarbamimidamido)decan-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-3-yl}oxy)propanoic acid

> <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     -17.338   2.310   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0     -16.004   1.540   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0     -14.670   2.310   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0     -14.670   3.850   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0     -13.337   1.540   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      18.672  -4.620   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      21.339  -1.540   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      18.672  -0.000   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      21.339   1.540   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      22.673   2.310   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      21.339  -0.000   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      22.673  -0.770   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      16.004   3.080   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      13.337   3.080   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      14.670   5.390   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      12.003   5.390   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      13.337   7.700   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      -0.000  -3.080   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                                                       
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                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   68                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   77                                                  
CONECT   21   20   22                                                       
CONECT   22   21   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   49                                             
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   51                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   42   50                                                  
CONECT   50   49                                                            
CONECT   51   45   52                                                       
CONECT   52   51   53   70                                                  
CONECT   53   52   54                                                       
CONECT   54   53   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   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   16   69                                                  
CONECT   69   68                                                            
CONECT   70   52   71                                                       
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   74                                                       
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74                                                            
CONECT   77   20                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  156    0
END

View in JSmol

Synonyms

Value	Source
3-oxo-3-({5,7,9,11,23,25,27,31,33,34,35-undecahydroxy-10,14,18,22,26,30-hexamethyl-15-[10-(n'-methylcarbamimidamido)decan-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-3-yl}oxy)propanoate	Generator

Chemical Formula

C₅₆H₁₀₁N₃O₁₈

Average Mass

1104.4270 Da

Monoisotopic Mass

1103.70801 Da

IUPAC Name

3-oxo-3-({5,7,9,11,23,25,27,31,33,34,35-undecahydroxy-10,14,18,22,26,30-hexamethyl-15-[10-(N'-methylcarbamimidamido)decan-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-3-yl}oxy)propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C56H101N3O18/c1-32-17-15-18-36(5)54(73)76-52(34(3)16-13-11-9-10-12-14-23-59-55(57)58-8)35(4)20-22-44(63)37(6)46(65)26-40(61)24-39(60)25-41(75-51(71)30-50(69)70)27-42-28-48(67)53(72)56(74,77-42)31-49(68)33(2)19-21-43(62)38(7)47(66)29-45(32)64/h18,20,22,32-35,37-49,52-53,60-68,72,74H,9-17,19,21,23-31H2,1-8H3,(H,69,70)(H3,57,58,59)

InChI Key

QSNSHXCNOZBDFE-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	1.11	ALOGPS
logP	1.03	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.2	ChemAxon
pKa (Strongest Basic)	12.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	369.57 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	300.03 m³·mol⁻¹	ChemAxon
Polarizability	121.43 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

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-oxo-3-({5,7,9,11,23,25,27,31,33,34,35-undecahydroxy-10,14,18,22,26,30-hexamethyl-15-[10-(n'-methylcarbamimidamido)decan-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-3-yl}oxy)propanoic acid (NP0250205)

MOL for NP0250205 (3-oxo-3-({5,7,9,11,23,25,27,31,33,34,35-undecahydroxy-10,14,18,22,26,30-hexamethyl-15-[10-(n'-methylcarbamimidamido)decan-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-3-yl}oxy)propanoic acid)

3D MOL for NP0250205 (3-oxo-3-({5,7,9,11,23,25,27,31,33,34,35-undecahydroxy-10,14,18,22,26,30-hexamethyl-15-[10-(n'-methylcarbamimidamido)decan-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-3-yl}oxy)propanoic acid)

3D SDF for NP0250205 (3-oxo-3-({5,7,9,11,23,25,27,31,33,34,35-undecahydroxy-10,14,18,22,26,30-hexamethyl-15-[10-(n'-methylcarbamimidamido)decan-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-3-yl}oxy)propanoic acid)

3D-SDF for NP0250205 (3-oxo-3-({5,7,9,11,23,25,27,31,33,34,35-undecahydroxy-10,14,18,22,26,30-hexamethyl-15-[10-(n'-methylcarbamimidamido)decan-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-3-yl}oxy)propanoic acid)

PDB for NP0250205 (3-oxo-3-({5,7,9,11,23,25,27,31,33,34,35-undecahydroxy-10,14,18,22,26,30-hexamethyl-15-[10-(n'-methylcarbamimidamido)decan-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-3-yl}oxy)propanoic acid)

3D PDB for NP0250205 (3-oxo-3-({5,7,9,11,23,25,27,31,33,34,35-undecahydroxy-10,14,18,22,26,30-hexamethyl-15-[10-(n'-methylcarbamimidamido)decan-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-3-yl}oxy)propanoic acid)

SMILES for NP0250205 (3-oxo-3-({5,7,9,11,23,25,27,31,33,34,35-undecahydroxy-10,14,18,22,26,30-hexamethyl-15-[10-(n'-methylcarbamimidamido)decan-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-3-yl}oxy)propanoic acid)

INCHI for NP0250205 (3-oxo-3-({5,7,9,11,23,25,27,31,33,34,35-undecahydroxy-10,14,18,22,26,30-hexamethyl-15-[10-(n'-methylcarbamimidamido)decan-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-3-yl}oxy)propanoic acid)

Structure for NP0250205 (3-oxo-3-({5,7,9,11,23,25,27,31,33,34,35-undecahydroxy-10,14,18,22,26,30-hexamethyl-15-[10-(n'-methylcarbamimidamido)decan-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-3-yl}oxy)propanoic acid)

3D Structure for NP0250205 (3-oxo-3-({5,7,9,11,23,25,27,31,33,34,35-undecahydroxy-10,14,18,22,26,30-hexamethyl-15-[10-(n'-methylcarbamimidamido)decan-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-3-yl}oxy)propanoic acid)