Np mrd loader

Showing NP-Card for 1-(1r,5s)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-(1r,3r,5s,6r)-6-(propanoyloxy)-8-azabicyclo[3.2.1]octan-3-yl 3,4-diphenylcyclobutane-1,2-dicarboxylate (NP0236783)

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Record Information
Version2.0
Created at2022-09-06 19:46:11 UTC
Updated at2022-09-06 19:46:12 UTC
NP-MRD IDNP0236783
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-(1r,5s)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-(1r,3r,5s,6r)-6-(propanoyloxy)-8-azabicyclo[3.2.1]octan-3-yl 3,4-diphenylcyclobutane-1,2-dicarboxylate
DescriptionMooniine A belongs to the class of organic compounds known as cyclobutane lignans. These are lignans with a structure characterized by to phenylpropanoid units coupled together through the C7-C7' and C8-C8' bonds, forming a cyclobutane ring with the C7, C7', C8', and C8 atoms. Based on a literature review very few articles have been published on Mooniine A.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0236783 (1-(1r,5s)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-(1r,3r,5s,6r)-6-(propanoyloxy)-8-azabicyclo[3.2.1]octan-3-yl 3,4-diphenylcyclobutane-1,2-dicarboxylate)


  Mrv1652309062221462D          

 44 50  0  0  1  0            999 V2000
   -2.9692   -5.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876   -5.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5443   -5.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826   -4.5864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8627   -5.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194   -5.5159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1194   -4.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257   -4.1765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3300   -4.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -5.1034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5129   -5.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9254   -4.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129   -3.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504   -4.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338   -4.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338   -5.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193   -6.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483   -6.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483   -7.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3050   -7.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1214   -8.1971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6358   -8.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4608   -8.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9751   -8.1971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7916   -7.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483   -8.4288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483   -9.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172   -4.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -4.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547   -3.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9797   -3.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3922   -4.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9797   -5.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547   -5.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338   -3.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338   -2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193   -2.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193   -1.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338   -1.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483   -1.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483   -2.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -5.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257   -6.0303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7574   -5.1034    0.0000 N   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
  6  5  1  6  0  0  0
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  7  8  1  0  0  0  0
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 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 24 26  1  6  0  0  0
 21 26  1  6  0  0  0
 26 27  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 28 35  1  0  0  0  0
 14 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 10 42  1  0  0  0  0
 42 43  1  0  0  0  0
  6 43  1  0  0  0  0
 43 44  1  6  0  0  0
  8 44  1  6  0  0  0
M  END
Download

3D MOL for NP0236783 (1-(1r,5s)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-(1r,3r,5s,6r)-6-(propanoyloxy)-8-azabicyclo[3.2.1]octan-3-yl 3,4-diphenylcyclobutane-1,2-dicarboxylate)

Download
3D SDF for NP0236783 (1-(1r,5s)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-(1r,3r,5s,6r)-6-(propanoyloxy)-8-azabicyclo[3.2.1]octan-3-yl 3,4-diphenylcyclobutane-1,2-dicarboxylate)

  Mrv1652309062221462D          

 44 50  0  0  1  0            999 V2000
   -2.9692   -5.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876   -5.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5443   -5.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826   -4.5864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8627   -5.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194   -5.5159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1194   -4.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257   -4.1765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3300   -4.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -5.1034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5129   -5.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9254   -4.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129   -3.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504   -4.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338   -4.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338   -5.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193   -6.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483   -6.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483   -7.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3050   -7.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1214   -8.1971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6358   -8.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4608   -8.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9751   -8.1971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7916   -7.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483   -8.4288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483   -9.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172   -4.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -4.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547   -3.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9797   -3.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3922   -4.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9797   -5.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547   -5.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338   -3.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338   -2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193   -2.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193   -1.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338   -1.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483   -1.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483   -2.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -5.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257   -6.0303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7574   -5.1034    0.0000 N   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
  6  5  1  6  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  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 24 26  1  6  0  0  0
 21 26  1  6  0  0  0
 26 27  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 28 35  1  0  0  0  0
 14 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 10 42  1  0  0  0  0
 42 43  1  0  0  0  0
  6 43  1  0  0  0  0
 43 44  1  6  0  0  0
  8 44  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0236783

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)O[C@@H]1C[C@H]2C[C@H](C[C@@H]1N2)OC(=O)C1C(C(C1C1=CC=CC=C1)C1=CC=CC=C1)C(=O)OC1C[C@@H]2CC[C@H](C1)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C36H44N2O6/c1-3-30(39)44-29-17-23-16-26(20-28(29)37-23)42-35(40)33-31(21-10-6-4-7-11-21)32(22-12-8-5-9-13-22)34(33)36(41)43-27-18-24-14-15-25(19-27)38(24)2/h4-13,23-29,31-34,37H,3,14-20H2,1-2H3/t23-,24-,25+,26-,27?,28+,29-,31?,32?,33?,34?/m1/s1

> <INCHI_KEY>
RIVCLOHZRRTVNF-IIELSGQRSA-N

> <FORMULA>
C36H44N2O6

> <MOLECULAR_WEIGHT>
600.756

> <EXACT_MASS>
600.319937145

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
65.43374880444959

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-(1R,3R,5S,6R)-6-(propanoyloxy)-8-azabicyclo[3.2.1]octan-3-yl 3,4-diphenylcyclobutane-1,2-dicarboxylate

> <JCHEM_LOGP>
4.072389111

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.977437792843252

> <JCHEM_POLAR_SURFACE_AREA>
94.17

> <JCHEM_REFRACTIVITY>
164.17579999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-(1R,3R,5S,6R)-6-(propanoyloxy)-8-azabicyclo[3.2.1]octan-3-yl 3,4-diphenylcyclobutane-1,2-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0236783 (1-(1r,5s)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-(1r,3r,5s,6r)-6-(propanoyloxy)-8-azabicyclo[3.2.1]octan-3-yl 3,4-diphenylcyclobutane-1,2-dicarboxylate)
Download
PDB for NP0236783 (1-(1r,5s)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-(1r,3r,5s,6r)-6-(propanoyloxy)-8-azabicyclo[3.2.1]octan-3-yl 3,4-diphenylcyclobutane-1,2-dicarboxylate)
HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.543  -9.898   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.270 -10.765   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.883 -10.097   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.768  -8.561   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -1.610 -10.965   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.223 -10.296   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.223  -8.756   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.981  -7.796   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.483  -8.139   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.151  -9.526   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.691  -9.526   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.461  -8.193   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.691  -6.859   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.001  -8.193   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.090  -9.282   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.090 -10.822   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.756 -11.592   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       9.423 -11.592   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.423 -13.132   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.036 -13.800   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.693 -15.301   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.653 -16.505   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.193 -16.505   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.154 -15.301   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.811 -13.800   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       9.423 -15.734   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       9.423 -17.274   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.179  -8.193   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.719  -8.193   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.489  -6.859   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.029  -6.859   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.799  -8.193   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.029  -9.526   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.489  -9.526   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.090  -7.104   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.090  -5.564   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.756  -4.794   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.756  -3.254   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.090  -2.484   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.423  -3.254   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.423  -4.794   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.483 -10.914   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.981 -11.257   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       1.414  -9.526   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   43                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   44                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   42                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   35                                                  
CONECT   15   14   16   28                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   19                                                       
CONECT   26   24   21   27                                                  
CONECT   27   26                                                            
CONECT   28   15   29   35                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   28   14   36                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   10   43                                                       
CONECT   43   42    6   44                                                  
CONECT   44   43    8                                                       
MASTER        0    0    0    0    0    0    0    0   44    0  100    0
END

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3D PDB for NP0236783 (1-(1r,5s)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-(1r,3r,5s,6r)-6-(propanoyloxy)-8-azabicyclo[3.2.1]octan-3-yl 3,4-diphenylcyclobutane-1,2-dicarboxylate)
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SMILES for NP0236783 (1-(1r,5s)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-(1r,3r,5s,6r)-6-(propanoyloxy)-8-azabicyclo[3.2.1]octan-3-yl 3,4-diphenylcyclobutane-1,2-dicarboxylate)
CCC(=O)O[C@@H]1C[C@H]2C[C@H](C[C@@H]1N2)OC(=O)C1C(C(C1C1=CC=CC=C1)C1=CC=CC=C1)C(=O)OC1C[C@@H]2CC[C@H](C1)N2C
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INCHI for NP0236783 (1-(1r,5s)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-(1r,3r,5s,6r)-6-(propanoyloxy)-8-azabicyclo[3.2.1]octan-3-yl 3,4-diphenylcyclobutane-1,2-dicarboxylate)
InChI=1S/C36H44N2O6/c1-3-30(39)44-29-17-23-16-26(20-28(29)37-23)42-35(40)33-31(21-10-6-4-7-11-21)32(22-12-8-5-9-13-22)34(33)36(41)43-27-18-24-14-15-25(19-27)38(24)2/h4-13,23-29,31-34,37H,3,14-20H2,1-2H3/t23-,24-,25+,26-,27?,28+,29-,31?,32?,33?,34?/m1/s1
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SynonymsNot Available
Chemical FormulaC36H44N2O6
Average Mass600.7560 Da
Monoisotopic Mass600.31994 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CCC(=O)O[C@@H]1C[C@H]2C[C@H](C[C@@H]1N2)OC(=O)C1C(C(C1C1=CC=CC=C1)C1=CC=CC=C1)C(=O)OC1C[C@@H]2CC[C@H](C1)N2C
InChI Identifier
InChI=1S/C36H44N2O6/c1-3-30(39)44-29-17-23-16-26(20-28(29)37-23)42-35(40)33-31(21-10-6-4-7-11-21)32(22-12-8-5-9-13-22)34(33)36(41)43-27-18-24-14-15-25(19-27)38(24)2/h4-13,23-29,31-34,37H,3,14-20H2,1-2H3/t23-,24-,25+,26-,27?,28+,29-,31?,32?,33?,34?/m1/s1
InChI KeyRIVCLOHZRRTVNF-IIELSGQRSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclobutane lignans. These are lignans with a structure characterized by to phenylpropanoid units coupled together through the C7-C7' and C8-C8' bonds, forming a cyclobutane ring with the C7, C7', C8', and C8 atoms.
KingdomOrganic compounds  
Super ClassLignans, neolignans and related compounds  
ClassCyclobutane lignans  
Sub ClassNot Available
Direct ParentCyclobutane lignans  
Alternative Parents
Substituents
  • Cyclobutane lignan skeleton
    • 

  • Dibenzylbutane lignan skeleton
    • 

  • Stilbene
    • 

  • Tricarboxylic acid or derivatives
    • 

  • Tropane alkaloid
    • 

  • Monocyclic benzene moiety
    • 

  • Piperidine
    • 

  • N-alkylpyrrolidine
    • 

  • Benzenoid
    • 

  • Pyrrolidine
    • 

  • Carboxylic acid ester
    • 

  • Amino acid or derivatives
    • 

  • Tertiary aliphatic amine
    • 

  • Tertiary amine
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid derivative
    • 

  • Secondary aliphatic amine
    • 

  • Secondary amine
    • 

  • Organonitrogen compound
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Amine
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00049233  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102316678  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]