NP-MRD: Showing NP-Card for 3-oxo-3-({5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,18,22,24,26,30-hexamethyl-15-[4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12-dien-3-yl}oxy)propanoic acid (NP0152724)

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Record Information

Version

2.0

Created at

2022-09-02 09:15:26 UTC

Updated at

2022-09-02 09:15:27 UTC

NP-MRD ID

NP0152724

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-oxo-3-({5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,18,22,24,26,30-hexamethyl-15-[4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12-dien-3-yl}oxy)propanoic acid

Description

3-Oxo-3-({5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,18,22,24,26,30-hexamethyl-15-[4-methyl-12-(N'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]Heptatriaconta-10,12-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-({5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,18,22,24,26,30-hexamethyl-15-[4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12-dien-3-yl}oxy)propanoic acid is found in Streptomyces hygroscopicus. 3-Oxo-3-({5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,18,22,24,26,30-hexamethyl-15-[4-methyl-12-(N'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]Heptatriaconta-10,12-dien-3-yl}oxy)propanoic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181501262D          

 80 81  0  0  0  0            999 V2000
   -9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.1250    0.0000 N   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
   -5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    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
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    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
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    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
    7.1447    9.0750    0.0000 C   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
    7.8592   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.9000    0.0000 O   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   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   12.7875    0.0000 C   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   11.5500    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
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   10.3125    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
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.0750    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
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 O   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
    8.5737    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0586    9.7424    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
   10.0026    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4875    9.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    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  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
  9  8  1  4  0  0  0
  9 10  2  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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  4  0  0  0
 21 22  2  0  0  0  0
 23 22  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 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
 32 33  1  0  0  0  0
 32 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
 37 38  1  0  0  0  0
 38 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
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 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
 58 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
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 70 71  2  0  0  0  0
 70 72  1  0  0  0  0
 19 72  1  0  0  0  0
 43 73  1  0  0  0  0
 37 73  1  0  0  0  0
 35 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  2  0  0  0  0
 75 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
 78 80  1  0  0  0  0
M  END

     RDKit          3D

185186  0  0  0  0  0  0  0  0999 V2000
   13.0090    4.9070    2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6612    5.1082    1.2139 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6947    4.4011    0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4873    4.8018   -0.1822 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0045    5.7596   -1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0359    3.2489    1.6796 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7360    2.1699    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8101    1.4996    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5804    0.9454    0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7353    0.3110   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4931    0.6879   -0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6863   -0.0056   -1.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4411   -0.6319   -0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6174   -1.3447   -1.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3608   -1.9989   -1.4051 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8382   -2.9656   -0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3644   -0.9887   -1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0783   -1.4582   -0.4407 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2664   -2.2254    0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1508   -0.2880   -0.1822 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8628    0.6264    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716    1.3086    1.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    2.5877    1.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4391    3.4124    0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5422    3.1673   -0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1055    2.9220   -0.2427 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8655    2.4596    1.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    4.1992   -0.3773 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1054    5.2654   -1.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697    3.9508   -1.1511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3204    5.0451   -1.9477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888    3.6079   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070    4.2601   -0.5879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5270    5.4697    0.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5458    3.3582   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7881    4.1516    0.2208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6671    4.3467   -0.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9154    5.5847   -1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2892    6.5268   -0.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8622    5.8201   -2.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8663    7.2673   -2.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6162    7.6908   -3.7391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0715    8.1756   -2.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3980    3.5906    1.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7807    3.0649    1.3610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7893    3.9961    0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1554    3.5562    1.3296 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.1022    4.3200    0.6605 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3147    2.1248    0.8336 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4039    1.5745    1.4903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1078    1.2703    1.1781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0790    1.2256    2.5924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3441   -0.1077    0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0984   -0.7652    0.1157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1205   -0.7019    1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4283   -2.1892   -0.2749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8991   -2.3878   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8830   -3.0924    0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8979   -4.5479    0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8817   -4.9811   -0.5583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1666   -3.9007   -1.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9926   -6.1134   -0.0281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9631   -7.2850    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004181501262D          

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    6.4302    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    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
    7.1447    9.0750    0.0000 C   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
    7.8592   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.9000    0.0000 O   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   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   12.7875    0.0000 C   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   11.5500    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
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   10.3125    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
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.0750    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
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 O   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
    8.5737    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0586    9.7424    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
   10.0026    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4875    9.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    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  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
  9  8  1  4  0  0  0
  9 10  2  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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  4  0  0  0
 21 22  2  0  0  0  0
 23 22  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 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
 32 33  1  0  0  0  0
 32 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
 37 38  1  0  0  0  0
 38 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
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 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
 58 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
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 70 71  2  0  0  0  0
 70 72  1  0  0  0  0
 19 72  1  0  0  0  0
 43 73  1  0  0  0  0
 37 73  1  0  0  0  0
 35 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  2  0  0  0  0
 75 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
 78 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0152724

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC(=N)NCCCC=CCCCC(C)CC(C)C1CC=CC=CC(O)C(C)C(O)CC(O)CC(CC2CC(O)C(O)C(O)(CC(O)C(C)CCC(O)C(C)C(O)C(C)C(O)C(C)CCC(O)C(C)C(=O)O1)O2)OC(=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C59H105N3O18/c1-34(19-15-12-10-11-13-18-26-62-58(60)61-9)27-37(4)51-21-17-14-16-20-45(64)38(5)48(67)29-42(63)28-43(78-53(72)32-52(70)71)30-44-31-49(68)56(75)59(77,80-44)33-50(69)35(2)22-24-46(65)39(6)55(74)41(8)54(73)36(3)23-25-47(66)40(7)57(76)79-51/h10-11,14,16-17,20,34-51,54-56,63-69,73-75,77H,12-13,15,18-19,21-33H2,1-9H3,(H,70,71)(H3,60,61,62)

> <INCHI_KEY>
QJBZWXDRESIVAD-UHFFFAOYSA-N

> <FORMULA>
C59H105N3O18

> <MOLECULAR_WEIGHT>
1144.492

> <EXACT_MASS>
1143.739313553

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
185

> <JCHEM_AVERAGE_POLARIZABILITY>
126.57032327093562

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-oxo-3-({5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,18,22,24,26,30-hexamethyl-15-[4-methyl-12-(N'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12-dien-3-yl}oxy)propanoic acid

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.745237982795224

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.935581392770384

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.199525073575907

> <JCHEM_PKA_STRONGEST_BASIC>
12.410973178339853

> <JCHEM_POLAR_SURFACE_AREA>
369.57

> <JCHEM_REFRACTIVITY>
314.9731

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxo-3-({5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,18,22,24,26,30-hexamethyl-15-[4-methyl-12-(N'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12-dien-3-yl}oxy)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0     -17.338   6.930   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0     -16.004   7.700   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0     -14.670   6.930   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0     -14.670   5.390   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0     -13.337   7.700   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.669   7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.000   7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336  10.010   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669  12.320   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.003  11.550   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.003  14.630   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.337  13.860   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.337  16.940   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.337  18.480   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.670  19.250   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.004  18.480   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.338  19.250   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      18.672  18.480   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      17.338  20.790   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      18.672  21.560   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      16.004  21.560   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      17.338  22.330   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      16.004  23.100   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.670  23.870   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      14.670  25.410   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      13.337  23.100   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.337  21.560   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.003  23.870   0.000  0.00  0.00           C+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  21.560   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      12.003  20.790   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       9.336  20.790   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.002  21.560   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.336  19.250   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       8.002  18.480   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.668  19.250   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.002  16.940   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       9.336  16.170   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.335  16.940   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       6.668  14.630   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       6.668  11.550   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      14.670  20.790   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      14.670  16.170   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      16.004  16.940   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      16.909  18.186   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      17.338  16.170   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      18.672  16.940   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      19.577  18.186   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      20.005  16.170   0.000  0.00  0.00           O+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                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   72                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   74                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   73                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45   73                                             
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   19                                                       
CONECT   73   43   37                                                       
CONECT   74   35   75                                                       
CONECT   75   74   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75   78                                                       
CONECT   78   77   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  162    0
END

View in JSmol

Synonyms

Value	Source
3-oxo-3-({5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,18,22,24,26,30-hexamethyl-15-[4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12-dien-3-yl}oxy)propanoate	Generator

Chemical Formula

C₅₉H₁₀₅N₃O₁₈

Average Mass

1144.4920 Da

Monoisotopic Mass

1143.73931 Da

IUPAC Name

3-oxo-3-({5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,18,22,24,26,30-hexamethyl-15-[4-methyl-12-(N'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12-dien-3-yl}oxy)propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CNC(=N)NCCCC=CCCCC(C)CC(C)C1CC=CC=CC(O)C(C)C(O)CC(O)CC(CC2CC(O)C(O)C(O)(CC(O)C(C)CCC(O)C(C)C(O)C(C)C(O)C(C)CCC(O)C(C)C(=O)O1)O2)OC(=O)CC(O)=O

InChI Identifier

InChI=1S/C59H105N3O18/c1-34(19-15-12-10-11-13-18-26-62-58(60)61-9)27-37(4)51-21-17-14-16-20-45(64)38(5)48(67)29-42(63)28-43(78-53(72)32-52(70)71)30-44-31-49(68)56(75)59(77,80-44)33-50(69)35(2)22-24-46(65)39(6)55(74)41(8)54(73)36(3)23-25-47(66)40(7)57(76)79-51/h10-11,14,16-17,20,34-51,54-56,63-69,73-75,77H,12-13,15,18-19,21-33H2,1-9H3,(H,70,71)(H3,60,61,62)

InChI Key

QJBZWXDRESIVAD-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
Carboxylic acid ester
Guanidine
Hemiacetal
Lactone
Secondary alcohol
Oxacycle
Polyol
Organoheterocyclic compound
Carboximidamide
Carboxylic acid
Carboxylic acid derivative
Alcohol
Organic nitrogen compound
Organic oxygen compound
Imine
Carbonyl group
Organonitrogen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organopnictogen compound
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	2.03	ALOGPS
logP	1.75	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.2	ChemAxon
pKa (Strongest Basic)	12.41	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	15	ChemAxon
Refractivity	314.97 m³·mol⁻¹	ChemAxon
Polarizability	126.57 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-({5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,18,22,24,26,30-hexamethyl-15-[4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12-dien-3-yl}oxy)propanoic acid (NP0152724)

MOL for NP0152724 (3-oxo-3-({5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,18,22,24,26,30-hexamethyl-15-[4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12-dien-3-yl}oxy)propanoic acid)

3D MOL for NP0152724 (3-oxo-3-({5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,18,22,24,26,30-hexamethyl-15-[4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12-dien-3-yl}oxy)propanoic acid)

3D SDF for NP0152724 (3-oxo-3-({5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,18,22,24,26,30-hexamethyl-15-[4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12-dien-3-yl}oxy)propanoic acid)

3D-SDF for NP0152724 (3-oxo-3-({5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,18,22,24,26,30-hexamethyl-15-[4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12-dien-3-yl}oxy)propanoic acid)

PDB for NP0152724 (3-oxo-3-({5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,18,22,24,26,30-hexamethyl-15-[4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12-dien-3-yl}oxy)propanoic acid)

3D PDB for NP0152724 (3-oxo-3-({5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,18,22,24,26,30-hexamethyl-15-[4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12-dien-3-yl}oxy)propanoic acid)

SMILES for NP0152724 (3-oxo-3-({5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,18,22,24,26,30-hexamethyl-15-[4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12-dien-3-yl}oxy)propanoic acid)

INCHI for NP0152724 (3-oxo-3-({5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,18,22,24,26,30-hexamethyl-15-[4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12-dien-3-yl}oxy)propanoic acid)

Structure for NP0152724 (3-oxo-3-({5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,18,22,24,26,30-hexamethyl-15-[4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12-dien-3-yl}oxy)propanoic acid)

3D Structure for NP0152724 (3-oxo-3-({5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,18,22,24,26,30-hexamethyl-15-[4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12-dien-3-yl}oxy)propanoic acid)