NP-MRD: Showing NP-Card for (1r,2s,5s,7s,9s,11r,13s,17r)-5-{[(4as,5r,7s,8ar)-1-ethyl-7-methyl-octahydro-2h-quinolin-5-yl]methyl}-6-(4-bromobenzoyloxy)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecan-2-yl 4-bromobenzoate (NP0220547)

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Record Information

Version

2.0

Created at

2022-09-05 21:53:33 UTC

Updated at

2022-09-05 21:53:33 UTC

NP-MRD ID

NP0220547

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,5s,7s,9s,11r,13s,17r)-5-{[(4as,5r,7s,8ar)-1-ethyl-7-methyl-octahydro-2h-quinolin-5-yl]methyl}-6-(4-bromobenzoyloxy)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecan-2-yl 4-bromobenzoate

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052223532D          

 53 60  0  0  1  0            999 V2000
    8.6182    0.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9638    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2015    0.4706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0938    1.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3316    1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6771    1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7848    0.2840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1303   -0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3681    0.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7136   -0.4048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8214   -1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047   -1.4093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6113   -2.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063   -2.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9947   -1.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130   -3.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080   -3.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146   -4.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263   -4.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2329   -5.6232    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2312   -4.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0246   -3.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969   -0.5914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5352   -0.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437   -0.4576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0190   -0.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405   -0.4954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4682   -0.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923   -1.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420   -1.8069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6475   -1.2727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3179   -1.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529   -2.1032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2481   -2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -2.6199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346   -3.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514   -0.0891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437    0.7288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815    1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270    0.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737    1.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038    2.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583    3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506    4.3162    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5205    3.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6282    2.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2381   -1.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0003   -1.3518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1080   -2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6548   -0.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5470   -0.0316    0.0000 C   0  0  1  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  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
 10  9  1  6  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  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  1  0  0  0
 34 33  1  6  0  0  0
 13 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  1  0  0  0
 36 37  1  0  0  0  0
 24 38  1  6  0  0  0
 10 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 42 48  1  0  0  0  0
  8 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  1  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
  7 53  1  0  0  0  0
 53  3  1  6  0  0  0
M  END


  Mrv1652309052223532D          

 53 60  0  0  1  0            999 V2000
    8.6182    0.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9638    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2015    0.4706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0938    1.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3316    1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6771    1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7848    0.2840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1303   -0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3681    0.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7136   -0.4048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8214   -1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047   -1.4093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6113   -2.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063   -2.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9947   -1.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130   -3.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080   -3.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146   -4.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263   -4.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2329   -5.6232    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2312   -4.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0246   -3.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969   -0.5914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5352   -0.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437   -0.4576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0190   -0.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405   -0.4954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4682   -0.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923   -1.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420   -1.8069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6475   -1.2727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3179   -1.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529   -2.1032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2481   -2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -2.6199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346   -3.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514   -0.0891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437    0.7288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815    1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270    0.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737    1.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038    2.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583    3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506    4.3162    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5205    3.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6282    2.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2381   -1.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0003   -1.3518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1080   -2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6548   -0.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5470   -0.0316    0.0000 C   0  0  1  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  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
 10  9  1  6  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  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  1  0  0  0
 34 33  1  6  0  0  0
 13 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  1  0  0  0
 36 37  1  0  0  0  0
 24 38  1  6  0  0  0
 10 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 42 48  1  0  0  0  0
  8 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  1  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
  7 53  1  0  0  0  0
 53  3  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0220547

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1CCC[C@H]2[C@@H](C[C@@H]3CC[C@]4(OC(=O)C5=CC=C(Br)C=C5)[C@@H]5C[C@@H]6[C@@H](C[C@@H](C)C[C@@H]6N(C)C5)C[C@@H]4N3OC(=O)C3=CC=C(Br)C=C3)C[C@H](C)C[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C44H59Br2N3O4/c1-5-48-18-6-7-37-31(19-28(3)22-40(37)48)23-36-16-17-44(52-42(50)29-8-12-34(45)13-9-29)33-25-38-32(20-27(2)21-39(38)47(4)26-33)24-41(44)49(36)53-43(51)30-10-14-35(46)15-11-30/h8-15,27-28,31-33,36-41H,5-7,16-26H2,1-4H3/t27-,28+,31-,32+,33?,36+,37+,38-,39+,40-,41+,44+/m1/s1

> <INCHI_KEY>
RJCCHLYUKYVJCO-NJJHDIBKSA-N

> <FORMULA>
C44H59Br2N3O4

> <MOLECULAR_WEIGHT>
853.781

> <EXACT_MASS>
851.287233

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
87.53560930950535

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,7S,9S,11R,13S,17R)-5-{[(4aS,5R,7S,8aR)-1-ethyl-7-methyl-decahydroquinolin-5-yl]methyl}-6-(4-bromobenzoyloxy)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0^{2,7}.0^{13,17}]heptadecan-2-yl 4-bromobenzoate

> <JCHEM_LOGP>
10.171055439666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.523314605752246

> <JCHEM_POLAR_SURFACE_AREA>
62.32

> <JCHEM_REFRACTIVITY>
218.28769999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,7S,9S,11R,13S,17R)-5-{[(4aS,5R,7S,8aR)-1-ethyl-7-methyl-octahydro-2H-quinolin-5-yl]methyl}-6-(4-bromobenzoyloxy)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0^{2,7}.0^{13,17}]heptadecan-2-yl 4-bromobenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      16.087   1.227   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.866   0.289   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      13.443   0.879   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      13.242   2.405   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.819   2.995   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.597   2.057   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.798   0.530   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.577  -0.407   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.154   0.182   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.932  -0.756   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.133  -2.282   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.911  -3.220   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.489  -2.631   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.874  -4.122   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.358  -4.533   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.457  -3.454   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.744  -6.024   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.228  -6.435   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.614  -7.926   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.516  -9.006   0.000  0.00  0.00           C+0
HETATM   21 Br   UNK     0       7.901 -10.497   0.000  0.00  0.00          Br+0
HETATM   22  C   UNK     0       6.032  -8.594   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.646  -7.103   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.288  -1.104   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.866  -0.258   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.388  -0.854   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.035  -0.131   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.382  -0.925   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.741  -0.199   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.292  -2.501   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.078  -3.373   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.209  -2.376   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.460  -3.169   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.459  -3.926   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.330  -5.144   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       0.702  -4.890   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -0.251  -6.100   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       5.509  -0.166   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0       5.308   1.360   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.885   1.950   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.664   1.012   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.684   3.476   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.262   4.066   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.060   5.593   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.282   6.530   0.000  0.00  0.00           C+0
HETATM   46 Br   UNK     0       3.081   8.057   0.000  0.00  0.00          Br+0
HETATM   47  C   UNK     0       4.705   5.941   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.906   4.414   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.778  -1.934   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.201  -2.523   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.402  -4.050   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.422  -1.586   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.221  -0.059   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   53                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   53                                                  
CONECT    8    7    9   49                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   38                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   24   34                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   17                                                       
CONECT   24   13   25   38                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   26   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   13   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   31   37                                                  
CONECT   37   36                                                            
CONECT   38   24   10   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   42                                                       
CONECT   49    8   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52    7    3                                                  
MASTER        0    0    0    0    0    0    0    0   53    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₅₉Br₂N₃O₄

Average Mass

853.7810 Da

Monoisotopic Mass

851.28723 Da

IUPAC Name

(1R,2S,5S,7S,9S,11R,13S,17R)-5-{[(4aS,5R,7S,8aR)-1-ethyl-7-methyl-decahydroquinolin-5-yl]methyl}-6-(4-bromobenzoyloxy)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0^{2,7}.0^{13,17}]heptadecan-2-yl 4-bromobenzoate

Traditional Name

(1R,2S,5S,7S,9S,11R,13S,17R)-5-{[(4aS,5R,7S,8aR)-1-ethyl-7-methyl-octahydro-2H-quinolin-5-yl]methyl}-6-(4-bromobenzoyloxy)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0^{2,7}.0^{13,17}]heptadecan-2-yl 4-bromobenzoate

CAS Registry Number

Not Available

SMILES

CCN1CCC[C@H]2[C@@H](C[C@@H]3CC[C@]4(OC(=O)C5=CC=C(Br)C=C5)[C@@H]5C[C@@H]6[C@@H](C[C@@H](C)C[C@@H]6N(C)C5)C[C@@H]4N3OC(=O)C3=CC=C(Br)C=C3)C[C@H](C)C[C@@H]12

InChI Identifier

InChI=1S/C44H59Br2N3O4/c1-5-48-18-6-7-37-31(19-28(3)22-40(37)48)23-36-16-17-44(52-42(50)29-8-12-34(45)13-9-29)33-25-38-32(20-27(2)21-39(38)47(4)26-33)24-41(44)49(36)53-43(51)30-10-14-35(46)15-11-30/h8-15,27-28,31-33,36-41H,5-7,16-26H2,1-4H3/t27-,28+,31-,32+,33?,36+,37+,38-,39+,40-,41+,44+/m1/s1

InChI Key

RJCCHLYUKYVJCO-NJJHDIBKSA-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
Huperzia lucidula	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	10.17	ChemAxon
pKa (Strongest Basic)	9.52	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	62.32 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	218.29 m³·mol⁻¹	ChemAxon
Polarizability	87.54 Å³	ChemAxon
Number of Rings	8	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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,5s,7s,9s,11r,13s,17r)-5-{[(4as,5r,7s,8ar)-1-ethyl-7-methyl-octahydro-2h-quinolin-5-yl]methyl}-6-(4-bromobenzoyloxy)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecan-2-yl 4-bromobenzoate (NP0220547)

MOL for NP0220547 ((1r,2s,5s,7s,9s,11r,13s,17r)-5-{[(4as,5r,7s,8ar)-1-ethyl-7-methyl-octahydro-2h-quinolin-5-yl]methyl}-6-(4-bromobenzoyloxy)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecan-2-yl 4-bromobenzoate)

3D MOL for NP0220547 ((1r,2s,5s,7s,9s,11r,13s,17r)-5-{[(4as,5r,7s,8ar)-1-ethyl-7-methyl-octahydro-2h-quinolin-5-yl]methyl}-6-(4-bromobenzoyloxy)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecan-2-yl 4-bromobenzoate)

3D SDF for NP0220547 ((1r,2s,5s,7s,9s,11r,13s,17r)-5-{[(4as,5r,7s,8ar)-1-ethyl-7-methyl-octahydro-2h-quinolin-5-yl]methyl}-6-(4-bromobenzoyloxy)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecan-2-yl 4-bromobenzoate)

3D-SDF for NP0220547 ((1r,2s,5s,7s,9s,11r,13s,17r)-5-{[(4as,5r,7s,8ar)-1-ethyl-7-methyl-octahydro-2h-quinolin-5-yl]methyl}-6-(4-bromobenzoyloxy)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecan-2-yl 4-bromobenzoate)

PDB for NP0220547 ((1r,2s,5s,7s,9s,11r,13s,17r)-5-{[(4as,5r,7s,8ar)-1-ethyl-7-methyl-octahydro-2h-quinolin-5-yl]methyl}-6-(4-bromobenzoyloxy)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecan-2-yl 4-bromobenzoate)

3D PDB for NP0220547 ((1r,2s,5s,7s,9s,11r,13s,17r)-5-{[(4as,5r,7s,8ar)-1-ethyl-7-methyl-octahydro-2h-quinolin-5-yl]methyl}-6-(4-bromobenzoyloxy)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecan-2-yl 4-bromobenzoate)

SMILES for NP0220547 ((1r,2s,5s,7s,9s,11r,13s,17r)-5-{[(4as,5r,7s,8ar)-1-ethyl-7-methyl-octahydro-2h-quinolin-5-yl]methyl}-6-(4-bromobenzoyloxy)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecan-2-yl 4-bromobenzoate)

INCHI for NP0220547 ((1r,2s,5s,7s,9s,11r,13s,17r)-5-{[(4as,5r,7s,8ar)-1-ethyl-7-methyl-octahydro-2h-quinolin-5-yl]methyl}-6-(4-bromobenzoyloxy)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecan-2-yl 4-bromobenzoate)

Structure for NP0220547 ((1r,2s,5s,7s,9s,11r,13s,17r)-5-{[(4as,5r,7s,8ar)-1-ethyl-7-methyl-octahydro-2h-quinolin-5-yl]methyl}-6-(4-bromobenzoyloxy)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecan-2-yl 4-bromobenzoate)

3D Structure for NP0220547 ((1r,2s,5s,7s,9s,11r,13s,17r)-5-{[(4as,5r,7s,8ar)-1-ethyl-7-methyl-octahydro-2h-quinolin-5-yl]methyl}-6-(4-bromobenzoyloxy)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecan-2-yl 4-bromobenzoate)