NP-MRD: Showing NP-Card for 4,10,19-tris(acetyloxy)-9-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylbutanoate (NP0297694)

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Record Information

Version

2.0

Created at

2022-09-10 08:16:12 UTC

Updated at

2022-09-10 08:16:12 UTC

NP-MRD ID

NP0297694

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,10,19-tris(acetyloxy)-9-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylbutanoate

Description

4,10,19-Tris(acetyloxy)-9-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]Nonadecan-3-yl 2-methylbutanoate belongs to the class of organic compounds known as pyrimidine ribonucleoside diphosphates. These are pyrimidine ribonucleotides with diphosphate group linked to the ribose moiety. 4,10,19-tris(acetyloxy)-9-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylbutanoate is found in Consolida glandulosa. 4,10,19-Tris(acetyloxy)-9-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]Nonadecan-3-yl 2-methylbutanoate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261501522D          

 41 47  0  0  0  0            999 V2000
   10.2021   -2.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7349   -2.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6904   -0.4505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8439    1.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6917    1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4772    0.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784    0.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944    0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  8 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004261501522D          

 41 47  0  0  0  0            999 V2000
   10.2021   -2.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9944    0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    1.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743    1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919    0.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899   -0.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3131   -0.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310   -1.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976    1.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8615    3.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893    3.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    3.2105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    4.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5370    1.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5493    1.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3123    1.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280    1.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7201    2.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3705    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8800    2.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8526    1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7423    1.1398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3384    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0956    2.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1426    1.5977    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
  3  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 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  2  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 10 24  1  0  0  0  0
 14 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 14 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 10 32  1  0  0  0  0
 32 33  1  0  0  0  0
 12 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 11 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
  8 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0297694

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)OC1CC23C4C5CC67CC(=C)C(C(OC(C)=O)C26)C(OC(C)=O)C7(O)C3N5CC4(C)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H41NO9/c1-8-13(2)26(36)41-19-11-30-22-18-10-29-9-14(3)20(21(23(29)30)38-15(4)33)25(40-17(6)35)31(29,37)27(30)32(18)12-28(22,7)24(19)39-16(5)34/h13,18-25,27,37H,3,8-12H2,1-2,4-7H3

> <INCHI_KEY>
RKYOEZWPNIZUAN-UHFFFAOYSA-N

> <FORMULA>
C31H41NO9

> <MOLECULAR_WEIGHT>
571.667

> <EXACT_MASS>
571.278131904

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
60.16147263009001

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,10,19-tris(acetyloxy)-9-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylbutanoate

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
0.9556513106666673

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.872573873863072

> <JCHEM_PKA_STRONGEST_BASIC>
7.036150078400272

> <JCHEM_POLAR_SURFACE_AREA>
128.67000000000002

> <JCHEM_REFRACTIVITY>
141.16240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,10,19-tris(acetyloxy)-9-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      19.044  -4.097   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.418  -2.690   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.843  -2.523   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.305  -3.966   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.866  -1.340   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      17.016  -0.315   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      14.355  -0.841   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      13.848   0.767   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.278   1.095   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.909   2.330   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.491   2.460   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.197   1.463   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.890   0.422   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.357   1.046   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.680   0.249   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.590   1.302   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.938   1.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.196   2.785   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.605   2.103   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.638   0.214   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.381  -1.296   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.918  -1.398   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.525  -2.576   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.329   2.043   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.278   3.955   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.208   5.642   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.953   6.592   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.535   5.993   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.144   8.120   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.469   2.884   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.625   3.426   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.916   3.587   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      11.439   3.299   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      12.544   4.460   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.758   3.444   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.709   4.889   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.658   2.125   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      16.319   2.128   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      17.432   3.326   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      16.978   4.797   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      18.933   2.982   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   37                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   24   32                                             
CONECT   11   10   12   35                                                  
CONECT   12   11   13   33                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   24   30                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   25                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   10   14                                                  
CONECT   25   18   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   14   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   10   33                                                  
CONECT   33   32   12   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   11   36   37                                             
CONECT   36   35                                                            
CONECT   37   35    8   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   94    0
END

View in JSmol

Synonyms

Value	Source
4,10,19-Tris(acetyloxy)-9-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0,.0,.0,.0,.0,]nonadecan-3-yl 2-methylbutanoic acid	Generator
4,10,19-Tris(acetyloxy)-9-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylbutanoic acid	Generator

Chemical Formula

C₃₁H₄₁NO₉

Average Mass

571.6670 Da

Monoisotopic Mass

571.27813 Da

IUPAC Name

4,10,19-tris(acetyloxy)-9-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylbutanoate

Traditional Name

4,10,19-tris(acetyloxy)-9-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylbutanoate

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)OC1CC23C4C5CC67CC(=C)C(C(OC(C)=O)C26)C(OC(C)=O)C7(O)C3N5CC4(C)C1OC(C)=O

InChI Identifier

InChI=1S/C31H41NO9/c1-8-13(2)26(36)41-19-11-30-22-18-10-29-9-14(3)20(21(23(29)30)38-15(4)33)25(40-17(6)35)31(29,37)27(30)32(18)12-28(22,7)24(19)39-16(5)34/h13,18-25,27,37H,3,8-12H2,1-2,4-7H3

InChI Key

RKYOEZWPNIZUAN-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Consolida glandulosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine ribonucleoside diphosphates. These are pyrimidine ribonucleotides with diphosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine ribonucleotides

Direct Parent

Pyrimidine ribonucleoside diphosphates

Alternative Parents

Substituents

Pyrimidine ribonucleoside diphosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Pyrimidone
Hydropyrimidine
Monosaccharide
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Vinylogous amide
Heteroaromatic compound
Oxolane
1,2-diol
Urea
Secondary alcohol
Lactam
Azacycle
Oxacycle
Organoheterocyclic compound
Alcohol
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Organic anion
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

a pyrimidine-related compound (UDP )
a ribonucleoside diphosphate (UDP )

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.06	ALOGPS
logP	0.96	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	12.87	ChemAxon
pKa (Strongest Basic)	7.04	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	128.67 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	141.16 m³·mol⁻¹	ChemAxon
Polarizability	60.16 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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

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 4,10,19-tris(acetyloxy)-9-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylbutanoate (NP0297694)

MOL for NP0297694 (4,10,19-tris(acetyloxy)-9-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylbutanoate)

3D MOL for NP0297694 (4,10,19-tris(acetyloxy)-9-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylbutanoate)

3D SDF for NP0297694 (4,10,19-tris(acetyloxy)-9-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylbutanoate)

3D-SDF for NP0297694 (4,10,19-tris(acetyloxy)-9-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylbutanoate)

PDB for NP0297694 (4,10,19-tris(acetyloxy)-9-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylbutanoate)

3D PDB for NP0297694 (4,10,19-tris(acetyloxy)-9-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylbutanoate)

SMILES for NP0297694 (4,10,19-tris(acetyloxy)-9-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylbutanoate)

INCHI for NP0297694 (4,10,19-tris(acetyloxy)-9-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylbutanoate)

Structure for NP0297694 (4,10,19-tris(acetyloxy)-9-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylbutanoate)

3D Structure for NP0297694 (4,10,19-tris(acetyloxy)-9-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylbutanoate)