NP-MRD: Showing NP-Card for (1r,2r,3e,5s,7s,8s,13s)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl (2e)-3-phenylprop-2-enoate (NP0208516)

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Record Information

Version

2.0

Created at

2022-09-05 05:32:53 UTC

Updated at

2022-09-05 05:32:53 UTC

NP-MRD ID

NP0208516

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3e,5s,7s,8s,13s)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl (2e)-3-phenylprop-2-enoate

Description

(1R,2R,5S,7S,8S,13S)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]Hexadeca-3,11-dien-5-yl (2E)-3-phenylprop-2-enoate belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system. (1r,2r,3e,5s,7s,8s,13s)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl (2e)-3-phenylprop-2-enoate is found in Taxus wallichiana. Based on a literature review very few articles have been published on (1R,2R,5S,7S,8S,13S)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]Hexadeca-3,11-dien-5-yl (2E)-3-phenylprop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052207322D          

 45 48  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309052207322D          

 45 48  0  0  1  0            999 V2000
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    1.0164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.1105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2539    0.6039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9039   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824   -0.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824   -1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -1.5395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7289   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -0.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7289    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0289   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 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
 40 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0208516

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1C[C@H]2[C@H](OC(C)=O)\C=C3/C[C@@](C)([C@H](C[C@@H]3OC(=O)\C=C\C3=CC=CC=C3)OC(C)=O)C(=O)C(=O)C(=C1C)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H40O10/c1-19-26(42-20(2)36)16-25-28(43-21(3)37)15-24-18-35(7,33(41)32(40)31(19)34(25,5)6)29(44-22(4)38)17-27(24)45-30(39)14-13-23-11-9-8-10-12-23/h8-15,25-29H,16-18H2,1-7H3/b14-13+,24-15+/t25-,26-,27-,28+,29-,35-/m0/s1

> <INCHI_KEY>
YVSSEWCMPIXNDO-YZDGTUHKSA-N

> <FORMULA>
C35H40O10

> <MOLECULAR_WEIGHT>
620.695

> <EXACT_MASS>
620.262147488

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
64.36299060845207

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3E,5S,7S,8S,13S)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1^{4,8}]hexadeca-3,11-dien-5-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_LOGP>
5.003248615666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.354183375246422

> <JCHEM_POLAR_SURFACE_AREA>
139.34000000000003

> <JCHEM_REFRACTIVITY>
163.73639999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3E,5S,7S,8S,13S)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1^{4,8}]hexadeca-3,11-dien-5-yl (2E)-3-phenylprop-2-enoate

> <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      -0.413   1.127   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.183  -0.206   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.723  -0.206   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.413  -1.540   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.127  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.897  -0.206   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.437  -0.206   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.207   1.127   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.437   2.461   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.207   3.795   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.437   5.128   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.747   3.795   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.747   1.127   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.517  -0.206   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.747  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.517  -2.874   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.287  -4.207   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.747  -4.207   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.517  -5.541   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.207  -4.207   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.437  -5.541   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.437  -2.874   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.897  -2.874   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.127  -4.207   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.207  -1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.567  -0.817   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.567  -2.263   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.057  -2.874   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.827  -4.207   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.367  -4.207   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.137  -2.874   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      11.137  -5.541   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.827  -1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.057  -0.206   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.827   1.127   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.367   1.127   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.137   2.461   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      11.137  -0.206   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.677  -0.206   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.447  -1.540   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.987  -1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.757  -2.874   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.987  -4.207   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.447  -4.207   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.677  -2.874   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   25                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14                                                       
CONECT   14   13   15   34                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18   28                                             
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   25                                                  
CONECT   23   22    5   24                                                  
CONECT   24   23                                                            
CONECT   25   22    7   26   27                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   16   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34                                                       
CONECT   34   33   14   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,5S,7S,8S,13S)-2,7,13-Tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1,]hexadeca-3,11-dien-5-yl (2E)-3-phenylprop-2-enoic acid	Generator

Chemical Formula

C₃₅H₄₀O₁₀

Average Mass

620.6950 Da

Monoisotopic Mass

620.26215 Da

IUPAC Name

(1R,2R,3E,5S,7S,8S,13S)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1^{4,8}]hexadeca-3,11-dien-5-yl (2E)-3-phenylprop-2-enoate

Traditional Name

(1R,2R,3E,5S,7S,8S,13S)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1^{4,8}]hexadeca-3,11-dien-5-yl (2E)-3-phenylprop-2-enoate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1C[C@H]2[C@H](OC(C)=O)\C=C3/C[C@@](C)([C@H](C[C@@H]3OC(=O)\C=C\C3=CC=CC=C3)OC(C)=O)C(=O)C(=O)C(=C1C)C2(C)C

InChI Identifier

InChI=1S/C35H40O10/c1-19-26(42-20(2)36)16-25-28(43-21(3)37)15-24-18-35(7,33(41)32(40)31(19)34(25,5)6)29(44-22(4)38)17-27(24)45-30(39)14-13-23-11-9-8-10-12-23/h8-15,25-29H,16-18H2,1-7H3/b14-13+,24-15+/t25-,26-,27-,28+,29-,35-/m0/s1

InChI Key

YVSSEWCMPIXNDO-YZDGTUHKSA-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 wallichiana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Taxanes and derivatives

Alternative Parents

Substituents

Taxane diterpenoid
Tetracarboxylic acid or derivatives
Cinnamic acid ester
Cinnamic acid or derivatives
Styrene
Fatty acid ester
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	5	ChemAxon
pKa (Strongest Basic)	-6.4	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	139.34 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	163.74 m³·mol⁻¹	ChemAxon
Polarizability	64.36 Å³	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

162895021

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,3e,5s,7s,8s,13s)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl (2e)-3-phenylprop-2-enoate (NP0208516)

MOL for NP0208516 ((1r,2r,3e,5s,7s,8s,13s)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl (2e)-3-phenylprop-2-enoate)

3D MOL for NP0208516 ((1r,2r,3e,5s,7s,8s,13s)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl (2e)-3-phenylprop-2-enoate)

3D SDF for NP0208516 ((1r,2r,3e,5s,7s,8s,13s)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl (2e)-3-phenylprop-2-enoate)

3D-SDF for NP0208516 ((1r,2r,3e,5s,7s,8s,13s)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl (2e)-3-phenylprop-2-enoate)

PDB for NP0208516 ((1r,2r,3e,5s,7s,8s,13s)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl (2e)-3-phenylprop-2-enoate)

3D PDB for NP0208516 ((1r,2r,3e,5s,7s,8s,13s)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl (2e)-3-phenylprop-2-enoate)

SMILES for NP0208516 ((1r,2r,3e,5s,7s,8s,13s)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl (2e)-3-phenylprop-2-enoate)

INCHI for NP0208516 ((1r,2r,3e,5s,7s,8s,13s)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl (2e)-3-phenylprop-2-enoate)

Structure for NP0208516 ((1r,2r,3e,5s,7s,8s,13s)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl (2e)-3-phenylprop-2-enoate)

3D Structure for NP0208516 ((1r,2r,3e,5s,7s,8s,13s)-2,7,13-tris(acetyloxy)-8,12,15,15-tetramethyl-9,10-dioxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl (2e)-3-phenylprop-2-enoate)