NP-MRD: Showing NP-Card for n-[1-oxo-1-({3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl}oxy)propan-2-yl]cyclohex-1-ene-1-carboximidic acid (NP0287518)

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Record Information

Version

2.0

Created at

2022-09-09 16:41:46 UTC

Updated at

2022-09-09 16:41:46 UTC

NP-MRD ID

NP0287518

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[1-oxo-1-({3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl}oxy)propan-2-yl]cyclohex-1-ene-1-carboximidic acid

Description

N-[1-oxo-1-({3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]Tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl}oxy)propan-2-yl]cyclohex-1-ene-1-carboximidic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. N-[1-oxo-1-({3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]Tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl}oxy)propan-2-yl]cyclohex-1-ene-1-carboximidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241504172D          

 46 48  0  0  0  0            999 V2000
    7.7991   -8.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0355   -8.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832   -7.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -8.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -8.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183   -9.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483   -7.9099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    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
    2.1434   -7.8375    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    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   -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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    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
    5.0013   -6.1875    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
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 27 28  2  0  0  0  0
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  3 30  1  0  0  0  0
 23 31  1  0  0  0  0
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 32 33  2  0  0  0  0
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 34 35  1  0  0  0  0
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 39 44  1  0  0  0  0
 13 45  2  0  0  0  0
  8 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END

     RDKit          3D

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 25 72  1  0
 25 73  1  0
 42 91  1  0
M  END


  Mrv1533004241504172D          

 46 48  0  0  0  0            999 V2000
    7.7991   -8.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0355   -8.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832   -7.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -8.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -8.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183   -9.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483   -7.9099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    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
    2.1434   -7.8375    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    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   -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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    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
    7.8592   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    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
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    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
    5.0013   -6.1875    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
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  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
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  4  0  0  0
 25 26  2  0  0  0  0
 27 26  1  4  0  0  0
 27 28  2  0  0  0  0
 29 28  1  4  0  0  0
 29 30  2  0  0  0  0
  3 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 39 44  1  0  0  0  0
 13 45  2  0  0  0  0
  8 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0287518

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(=O)NC2=CC(O)=CC(CCC=C(C)C(O)C(C)C(CC=CC=CC=C1)OC(=O)C(C)NC(=O)C1=CCCCC1)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C36H48N2O8/c1-23-14-13-17-27-20-28(39)21-30(34(27)42)38-32(40)22-29(45-4)18-11-6-5-7-12-19-31(24(2)33(23)41)46-36(44)25(3)37-35(43)26-15-9-8-10-16-26/h5-7,11-12,14-15,18,20-21,24-25,29,31,33,39,41-42H,8-10,13,16-17,19,22H2,1-4H3,(H,37,43)(H,38,40)

> <INCHI_KEY>
SGUFCVVYQXHUGM-UHFFFAOYSA-N

> <FORMULA>
C36H48N2O8

> <MOLECULAR_WEIGHT>
636.786

> <EXACT_MASS>
636.341066514

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
70.84321623286222

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15,22,24-trihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20(24),21-heptaen-13-yl 2-[(cyclohex-1-en-1-yl)formamido]propanoate

> <ALOGPS_LOGP>
5.09

> <JCHEM_LOGP>
5.1548433509999985

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.195515066520235

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.359356654513537

> <JCHEM_PKA_STRONGEST_BASIC>
-0.25033361293859147

> <JCHEM_POLAR_SURFACE_AREA>
154.42

> <JCHEM_REFRACTIVITY>
183.50760000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15,22,24-trihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20(24),21-heptaen-13-yl 2-(cyclohex-1-en-1-ylformamido)propanoate

> <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      14.558 -15.125   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.133 -15.708   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.915 -14.765   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.439 -16.230   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.899 -16.230   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.994 -17.476   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       9.424 -14.765   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      14.670  -5.390   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   30                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   45                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   45                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29    3                                                       
CONECT   31   23   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
CONECT   45   13    8   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

View in JSmol

Synonyms

Value	Source
N-[1-oxo-1-({3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl}oxy)propan-2-yl]cyclohex-1-ene-1-carboximidate	Generator

Chemical Formula

C₃₆H₄₈N₂O₈

Average Mass

636.7860 Da

Monoisotopic Mass

636.34107 Da

IUPAC Name

15,22,24-trihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20(24),21-heptaen-13-yl 2-[(cyclohex-1-en-1-yl)formamido]propanoate

Traditional Name

15,22,24-trihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20(24),21-heptaen-13-yl 2-(cyclohex-1-en-1-ylformamido)propanoate

CAS Registry Number

Not Available

SMILES

COC1CC(=O)NC2=CC(O)=CC(CCC=C(C)C(O)C(C)C(CC=CC=CC=C1)OC(=O)C(C)NC(=O)C1=CCCCC1)=C2O

InChI Identifier

InChI=1S/C36H48N2O8/c1-23-14-13-17-27-20-28(39)21-30(34(27)42)38-32(40)22-29(45-4)18-11-6-5-7-12-19-31(24(2)33(23)41)46-36(44)25(3)37-35(43)26-15-9-8-10-16-26/h5-7,11-12,14-15,18,20-21,24-25,29,31,33,39,41-42H,8-10,13,16-17,19,22H2,1-4H3,(H,37,43)(H,38,40)

InChI Key

SGUFCVVYQXHUGM-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Alanine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Cyclic carboximidic acid
Carboxylic acid ester
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Polyol
Azacycle
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.09	ALOGPS
logP	5.15	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	9.36	ChemAxon
pKa (Strongest Basic)	-0.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	154.42 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	183.51 m³·mol⁻¹	ChemAxon
Polarizability	70.84 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85047527

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[1-oxo-1-({3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl}oxy)propan-2-yl]cyclohex-1-ene-1-carboximidic acid (NP0287518)

MOL for NP0287518 (n-[1-oxo-1-({3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl}oxy)propan-2-yl]cyclohex-1-ene-1-carboximidic acid)

3D MOL for NP0287518 (n-[1-oxo-1-({3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl}oxy)propan-2-yl]cyclohex-1-ene-1-carboximidic acid)

3D SDF for NP0287518 (n-[1-oxo-1-({3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl}oxy)propan-2-yl]cyclohex-1-ene-1-carboximidic acid)

3D-SDF for NP0287518 (n-[1-oxo-1-({3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl}oxy)propan-2-yl]cyclohex-1-ene-1-carboximidic acid)

PDB for NP0287518 (n-[1-oxo-1-({3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl}oxy)propan-2-yl]cyclohex-1-ene-1-carboximidic acid)

3D PDB for NP0287518 (n-[1-oxo-1-({3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl}oxy)propan-2-yl]cyclohex-1-ene-1-carboximidic acid)

SMILES for NP0287518 (n-[1-oxo-1-({3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl}oxy)propan-2-yl]cyclohex-1-ene-1-carboximidic acid)

INCHI for NP0287518 (n-[1-oxo-1-({3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl}oxy)propan-2-yl]cyclohex-1-ene-1-carboximidic acid)

Structure for NP0287518 (n-[1-oxo-1-({3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl}oxy)propan-2-yl]cyclohex-1-ene-1-carboximidic acid)

3D Structure for NP0287518 (n-[1-oxo-1-({3,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(24),2,6,8,10,16,20,22-octaen-13-yl}oxy)propan-2-yl]cyclohex-1-ene-1-carboximidic acid)