NP-MRD: Showing NP-Card for (3z)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-3-phenylpropanoate (NP0242380)

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Record Information

Version

2.0

Created at

2022-09-07 02:41:28 UTC

Updated at

2022-09-07 02:41:28 UTC

NP-MRD ID

NP0242380

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3z)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-3-phenylpropanoate

Description

2,7,13-Tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]Hexadeca-3,11-dien-5-yl 3-(dimethylamino)-3-phenylpropanoate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. (3z)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-3-phenylpropanoate is found in Taxus cuspidata. 2,7,13-Tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]Hexadeca-3,11-dien-5-yl 3-(dimethylamino)-3-phenylpropanoate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241517042D          

 48 51  0  0  0  0            999 V2000
   -3.2957   -0.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7082    0.2238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0582    0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2332   -1.2051    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
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
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  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 19  1  0  0  0  0
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  4 43  1  0  0  0  0
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 46 47  1  0  0  0  0
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 43 48  1  0  0  0  0
M  END

     RDKit          3D

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  6 53  1  0
  6 54  1  0
  5 52  1  1
  1 49  1  0
  1 50  1  0
  1 51  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
 41 85  1  0
 42 86  1  0
 43 87  1  0
 44 88  1  0
 45 89  1  0
M  END


  Mrv1533004241517042D          

 48 51  0  0  0  0            999 V2000
   -3.2957   -0.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7082    0.2238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5332    0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957    0.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4707    0.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0582    0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4707   -0.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332    0.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207   -0.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332   -1.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207   -1.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332   -2.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207   -3.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043   -3.3485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332   -4.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043   -1.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507   -2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -1.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043   -0.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517    0.9192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996    1.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926    1.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4546    2.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1642   -0.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892   -0.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4017   -1.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267   -1.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6392   -1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4642   -1.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267   -2.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892   -1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1642   -1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967   -2.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7999   -3.1717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717   -2.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -3.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517   -1.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232   -0.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4017   -2.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7082    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5332    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9457    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5332    3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7082    3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957    2.3673    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  2  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  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 16 37  1  0  0  0  0
 37 38  2  0  0  0  0
 34 39  1  0  0  0  0
 26 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 33 42  1  0  0  0  0
  4 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0242380

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(C)C(CC(=O)OC1CC(OC(C)=O)C2(C)C\C1=C/C(OC(C)=O)C1CC(OC(C)=O)C(C)=C(C(=O)C2=O)C1(C)C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H47NO10/c1-20-28(45-21(2)39)16-26-30(46-22(3)40)15-25-19-37(7,35(44)34(43)33(20)36(26,5)6)31(47-23(4)41)18-29(25)48-32(42)17-27(38(8)9)24-13-11-10-12-14-24/h10-15,26-31H,16-19H2,1-9H3/b25-15+

> <INCHI_KEY>
GTYRAMWEOJXFPW-MFKUBSTISA-N

> <FORMULA>
C37H47NO10

> <MOLECULAR_WEIGHT>
665.78

> <EXACT_MASS>
665.319996717

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
70.60390679775645

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-3-phenylpropanoate

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
4.3232347199999985

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.803238765250456

> <JCHEM_POLAR_SURFACE_AREA>
142.58

> <JCHEM_REFRACTIVITY>
175.73139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-3-phenylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -6.152  -0.916   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -6.922   0.418   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -8.462   0.418   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.152   1.752   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.612   1.752   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.842   0.418   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.612  -0.916   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.302   0.418   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.532  -0.916   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.302  -2.250   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.532  -3.583   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.302  -4.917   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.532  -6.251   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.008  -6.251   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.302  -7.584   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.008  -3.583   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.468  -5.048   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.778  -2.250   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.008  -0.916   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.254   0.251   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.794   0.251   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.270   1.716   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.239   2.860   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.733   2.540   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.715   4.325   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.040  -0.654   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.580  -0.654   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.350  -1.988   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.890  -1.988   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.660  -3.321   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.200  -3.321   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.890  -4.655   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.580  -3.321   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.040  -3.321   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.794  -4.488   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.360  -5.921   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.254  -4.488   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.778  -5.953   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.270  -1.988   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.910  -2.711   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.910  -1.265   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.350  -4.655   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.922   3.085   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.462   3.085   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.232   4.419   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.462   5.753   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.922   5.753   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.152   4.419   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   43                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17   18   37                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18    9   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27   39                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34   42                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   16   38                                                  
CONECT   38   37                                                            
CONECT   39   34   26   40   41                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   33                                                            
CONECT   43    4   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   43                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

View in JSmol

Synonyms

Value	Source
2,7,13-Tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1,]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-3-phenylpropanoic acid	Generator
2,7,13-Tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-3-phenylpropanoic acid	Generator

Chemical Formula

C₃₇H₄₇NO₁₀

Average Mass

665.7800 Da

Monoisotopic Mass

665.32000 Da

IUPAC Name

2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-3-phenylpropanoate

Traditional Name

2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-3-phenylpropanoate

CAS Registry Number

Not Available

SMILES

CN(C)C(CC(=O)OC1CC(OC(C)=O)C2(C)C\C1=C/C(OC(C)=O)C1CC(OC(C)=O)C(C)=C(C(=O)C2=O)C1(C)C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C37H47NO10/c1-20-28(45-21(2)39)16-26-30(46-22(3)40)15-25-19-37(7,35(44)34(43)33(20)36(26,5)6)31(47-23(4)41)18-29(25)48-32(42)17-27(38(8)9)24-13-11-10-12-14-24/h10-15,26-31H,16-19H2,1-9H3/b25-15+

InChI Key

GTYRAMWEOJXFPW-MFKUBSTISA-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
Taxus cuspidata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Aralkylamine
Fatty acid ester
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Tertiary aliphatic amine
Tertiary amine
Ketone
Carboxylic acid ester
Amino acid or derivatives
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	3.35	ALOGPS
logP	4.32	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	7.8	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	142.58 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	175.73 m³·mol⁻¹	ChemAxon
Polarizability	70.6 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

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 (3z)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-3-phenylpropanoate (NP0242380)

MOL for NP0242380 ((3z)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-3-phenylpropanoate)

3D MOL for NP0242380 ((3z)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-3-phenylpropanoate)

3D SDF for NP0242380 ((3z)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-3-phenylpropanoate)

3D-SDF for NP0242380 ((3z)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-3-phenylpropanoate)

PDB for NP0242380 ((3z)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-3-phenylpropanoate)

3D PDB for NP0242380 ((3z)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-3-phenylpropanoate)

SMILES for NP0242380 ((3z)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-3-phenylpropanoate)

INCHI for NP0242380 ((3z)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-3-phenylpropanoate)

Structure for NP0242380 ((3z)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-3-phenylpropanoate)

3D Structure for NP0242380 ((3z)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-3-phenylpropanoate)