NP-MRD: Showing NP-Card for 9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3,10-diethyl-7-hydroxy-2,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione (NP0239164)

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Record Information

Version

2.0

Created at

2022-09-06 22:41:35 UTC

Updated at

2022-09-06 22:41:36 UTC

NP-MRD ID

NP0239164

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3,10-diethyl-7-hydroxy-2,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione

Description

9-{[4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3,10-diethyl-7-hydroxy-2,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]Heptadec-14-ene-5,13-dione belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. 9-{[4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3,10-diethyl-7-hydroxy-2,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]Heptadec-14-ene-5,13-dione is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201503572D          

 40 42  0  0  0  0            999 V2000
    4.1277   -1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883   -0.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260    0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031    0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425   -0.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048   -1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196   -0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590   -1.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573    0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344    0.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2721    0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112    0.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1902    1.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    1.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1078    2.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9570   -0.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8553    1.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7799   -0.1344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2422   -0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1405    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 21 22  2  0  0  0  0
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 26 28  1  0  0  0  0
  3 28  1  0  0  0  0
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 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004201503572D          

 40 42  0  0  0  0            999 V2000
    4.1277   -1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883   -0.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260    0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031    0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425   -0.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048   -1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196   -0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590   -1.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573    0.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344    0.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2721    0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112    0.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1902    1.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    1.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179    0.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539    2.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310    2.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391    2.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997    3.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    3.7892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849    2.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078    2.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243    1.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014    1.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3866    1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2095    1.1147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6718    0.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3112   -0.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7735   -0.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4129   -1.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964   -0.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9570   -0.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4947    0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8553    1.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7799   -0.1344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2422   -0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1405    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  3 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 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
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0239164

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1CC(C)C(=O)C=CC2(C)OC2C(C)C(CC)OC(=O)CC(O)C(C)C1OC1OC(C)CC(C1O)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H53NO8/c1-10-21-14-17(3)23(33)12-13-31(7)29(40-31)20(6)25(11-2)38-26(35)16-24(34)19(5)28(21)39-30-27(36)22(32(8)9)15-18(4)37-30/h12-13,17-22,24-25,27-30,34,36H,10-11,14-16H2,1-9H3

> <INCHI_KEY>
QBBYUEGIXAMUPX-UHFFFAOYSA-N

> <FORMULA>
C31H53NO8

> <MOLECULAR_WEIGHT>
567.764

> <EXACT_MASS>
567.377117671

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
62.321696689231295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3,10-diethyl-7-hydroxy-2,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
4.157248190000001

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.61856446518101

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.824939130173142

> <JCHEM_PKA_STRONGEST_BASIC>
8.380998108539577

> <JCHEM_POLAR_SURFACE_AREA>
118.06

> <JCHEM_REFRACTIVITY>
152.6787

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3,10-diethyl-7-hydroxy-2,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       7.705  -2.074   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.378  -0.689   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.515   0.586   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.979   0.476   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.306  -0.909   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.169  -2.184   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.770  -1.018   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.097  -2.403   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.907   0.257   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.371   0.148   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.508   1.423   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.768   0.560   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.355   2.699   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.181   2.808   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.717   2.918   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.580   1.642   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.390   4.303   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.527   5.578   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.991   5.469   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.926   4.413   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.599   5.798   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.736   7.073   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.135   5.907   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.998   4.632   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.535   4.741   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.325   3.247   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.789   3.137   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.188   1.971   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.724   2.081   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.587   0.805   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.914  -0.580   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.777  -1.855   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.104  -3.240   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.313  -1.746   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.986  -0.361   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.123   0.915   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.797   2.300   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      14.523  -0.251   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      15.386  -1.526   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.196   1.134   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   28                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   11   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26    3   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   30   37                                                  
CONECT   37   36                                                            
CONECT   38   35   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₅₃NO₈

Average Mass

567.7640 Da

Monoisotopic Mass

567.37712 Da

IUPAC Name

9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3,10-diethyl-7-hydroxy-2,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione

Traditional Name

9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3,10-diethyl-7-hydroxy-2,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione

CAS Registry Number

Not Available

SMILES

CCC1CC(C)C(=O)C=CC2(C)OC2C(C)C(CC)OC(=O)CC(O)C(C)C1OC1OC(C)CC(C1O)N(C)C

InChI Identifier

InChI=1S/C31H53NO8/c1-10-21-14-17(3)23(33)12-13-31(7)29(40-31)20(6)25(11-2)38-26(35)16-24(34)19(5)28(21)39-30-27(36)22(32(8)9)15-18(4)37-30/h12-13,17-22,24-25,27-30,34,36H,10-11,14-16H2,1-9H3

InChI Key

QBBYUEGIXAMUPX-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 aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Macrolide
Oxane
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Cyclic ketone
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Oxirane
Dialkyl ether
Acetal
Hydrocarbon derivative
Organonitrogen compound
Organic oxide
Alcohol
Organic nitrogen compound
Carbonyl group
Amine
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	3.06	ALOGPS
logP	4.16	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	12.82	ChemAxon
pKa (Strongest Basic)	8.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	118.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	152.68 m³·mol⁻¹	ChemAxon
Polarizability	62.32 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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 9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3,10-diethyl-7-hydroxy-2,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione (NP0239164)

MOL for NP0239164 (9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3,10-diethyl-7-hydroxy-2,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione)

3D MOL for NP0239164 (9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3,10-diethyl-7-hydroxy-2,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione)

3D SDF for NP0239164 (9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3,10-diethyl-7-hydroxy-2,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione)

3D-SDF for NP0239164 (9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3,10-diethyl-7-hydroxy-2,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione)

PDB for NP0239164 (9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3,10-diethyl-7-hydroxy-2,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione)

3D PDB for NP0239164 (9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3,10-diethyl-7-hydroxy-2,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione)

SMILES for NP0239164 (9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3,10-diethyl-7-hydroxy-2,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione)

INCHI for NP0239164 (9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3,10-diethyl-7-hydroxy-2,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione)

Structure for NP0239164 (9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3,10-diethyl-7-hydroxy-2,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione)

3D Structure for NP0239164 (9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3,10-diethyl-7-hydroxy-2,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione)