NP-MRD: Showing NP-Card for (1r,2r,5s,7r,8r,9r,11r,12s,13s,15s)-8,15-bis(acetyloxy)-11,13-dihydroxy-2,10,10,12-tetramethyl-6-methylidene-14-oxatetracyclo[9.3.1.1⁹,¹³.0²,⁷]hexadecan-5-yl (2e)-3-phenylprop-2-enoate (NP0233865)

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Record Information

Version

2.0

Created at

2022-09-06 15:37:38 UTC

Updated at

2022-09-06 15:37:39 UTC

NP-MRD ID

NP0233865

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,5s,7r,8r,9r,11r,12s,13s,15s)-8,15-bis(acetyloxy)-11,13-dihydroxy-2,10,10,12-tetramethyl-6-methylidene-14-oxatetracyclo[9.3.1.1⁹,¹³.0²,⁷]hexadecan-5-yl (2e)-3-phenylprop-2-enoate

Description

(1R,2R,5S,7R,8R,9R,11R,12S,13S,15S)-8,15-bis(acetyloxy)-11,13-dihydroxy-2,10,10,12-tetramethyl-6-methylidene-14-oxatetracyclo[9.3.1.1⁹,¹³.0²,⁷]Hexadecan-5-yl (2E)-3-phenylprop-2-enoate belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. (1r,2r,5s,7r,8r,9r,11r,12s,13s,15s)-8,15-bis(acetyloxy)-11,13-dihydroxy-2,10,10,12-tetramethyl-6-methylidene-14-oxatetracyclo[9.3.1.1⁹,¹³.0²,⁷]hexadecan-5-yl (2e)-3-phenylprop-2-enoate is found in Taxus cuspidata. Based on a literature review very few articles have been published on (1R,2R,5S,7R,8R,9R,11R,12S,13S,15S)-8,15-bis(acetyloxy)-11,13-dihydroxy-2,10,10,12-tetramethyl-6-methylidene-14-oxatetracyclo[9.3.1.1⁹,¹³.0²,⁷]Hexadecan-5-yl (2E)-3-phenylprop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062217372D          

 42 46  0  0  1  0            999 V2000
    5.0840   -1.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861   -0.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0926    0.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4137    1.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6131    3.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309062217372D          

 42 46  0  0  1  0            999 V2000
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    6.6131    3.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920    3.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    2.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802    1.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590    1.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0514    0.9863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1418    0.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0650    0.1614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4763   -0.4728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3953   -1.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742   -2.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3874   -2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492   -2.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294   -0.3109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7743   -0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915    0.6859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9413    0.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608    1.1046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964    1.5501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7282    2.0831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7693    2.9653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3874    3.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037    4.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    3.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1057    1.4522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6333    2.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635    1.3543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4536    1.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108    0.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897    1.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555    0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19  2  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 30 29  1  6  0  0  0
 17 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 27 38  1  0  0  0  0
 38 39  1  1  0  0  0
 36 40  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0233865

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1[C@]2(O)C[C@H]3[C@@H](OC(C)=O)[C@@H]4C(=C)[C@H](CC[C@@]4(C)[C@@H](O2)[C@H](OC(C)=O)[C@]1(O)C3(C)C)OC(=O)\C=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H42O9/c1-18-24(41-25(36)14-13-22-11-9-8-10-12-22)15-16-31(7)26(18)27(39-20(3)34)23-17-32(37)19(2)33(38,30(23,5)6)29(28(31)42-32)40-21(4)35/h8-14,19,23-24,26-29,37-38H,1,15-17H2,2-7H3/b14-13+/t19-,23+,24+,26+,27-,28+,29+,31-,32+,33+/m1/s1

> <INCHI_KEY>
ZNDNIKJPCFPZJG-OMQSHQQQSA-N

> <FORMULA>
C33H42O9

> <MOLECULAR_WEIGHT>
582.69

> <EXACT_MASS>
582.282882932

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
61.50761102080952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,7R,8R,9R,11R,12S,13S,15S)-8,15-bis(acetyloxy)-11,13-dihydroxy-2,10,10,12-tetramethyl-6-methylidene-14-oxatetracyclo[9.3.1.1^{9,13}.0^{2,7}]hexadecan-5-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_LOGP>
4.106987184333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.177296191508542

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.72226764335281

> <JCHEM_PKA_STRONGEST_BASIC>
-3.650961974425144

> <JCHEM_POLAR_SURFACE_AREA>
128.59

> <JCHEM_REFRACTIVITY>
151.92780000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,7R,8R,9R,11R,12S,13S,15S)-8,15-bis(acetyloxy)-11,13-dihydroxy-2,10,10,12-tetramethyl-6-methylidene-14-oxatetracyclo[9.3.1.1^{9,13}.0^{2,7}]hexadecan-5-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       9.490  -1.932   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.934  -0.447   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.255   0.345   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.703  -0.372   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      13.116   0.298   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      14.383  -0.577   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      13.240   1.833   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.972   2.708   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.096   4.243   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.829   5.118   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.953   6.653   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.345   7.313   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.612   6.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.488   4.903   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.230   1.885   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.883   2.633   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.563   1.841   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.865   1.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.588   0.301   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.489  -0.883   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.338  -2.517   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.552  -3.882   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.323  -5.215   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.012  -3.883   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.908  -0.580   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.312  -0.375   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.344   1.280   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.757   0.765   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.967   2.062   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.340   2.893   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.093   3.888   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.169   5.535   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.323   6.606   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.980   8.108   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.795   6.153   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.931   2.711   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.049   4.163   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.359   2.528   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.847   3.071   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.500   0.995   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.954   2.121   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.450   0.418   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    3   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   30                                             
CONECT   18   17                                                            
CONECT   19   17    2   20                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26   40                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29   38                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   17   31                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   37   38   40                                             
CONECT   37   36                                                            
CONECT   38   36   27   39                                                  
CONECT   39   38                                                            
CONECT   40   36   25   41   42                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,5S,7R,8R,9R,11R,12S,13S,15S)-8,15-Bis(acetyloxy)-11,13-dihydroxy-2,10,10,12-tetramethyl-6-methylidene-14-oxatetracyclo[9.3.1.1,.0,]hexadecan-5-yl (2E)-3-phenylprop-2-enoic acid	Generator

Chemical Formula

C₃₃H₄₂O₉

Average Mass

582.6900 Da

Monoisotopic Mass

582.28288 Da

IUPAC Name

(1R,2R,5S,7R,8R,9R,11R,12S,13S,15S)-8,15-bis(acetyloxy)-11,13-dihydroxy-2,10,10,12-tetramethyl-6-methylidene-14-oxatetracyclo[9.3.1.1^{9,13}.0^{2,7}]hexadecan-5-yl (2E)-3-phenylprop-2-enoate

Traditional Name

(1R,2R,5S,7R,8R,9R,11R,12S,13S,15S)-8,15-bis(acetyloxy)-11,13-dihydroxy-2,10,10,12-tetramethyl-6-methylidene-14-oxatetracyclo[9.3.1.1^{9,13}.0^{2,7}]hexadecan-5-yl (2E)-3-phenylprop-2-enoate

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@]2(O)C[C@H]3[C@@H](OC(C)=O)[C@@H]4C(=C)[C@H](CC[C@@]4(C)[C@@H](O2)[C@H](OC(C)=O)[C@]1(O)C3(C)C)OC(=O)\C=C\C1=CC=CC=C1

InChI Identifier

InChI=1S/C33H42O9/c1-18-24(41-25(36)14-13-22-11-9-8-10-12-22)15-16-31(7)26(18)27(39-20(3)34)23-17-32(37)19(2)33(38,30(23,5)6)29(28(31)42-32)40-21(4)35/h8-14,19,23-24,26-29,37-38H,1,15-17H2,2-7H3/b14-13+/t19-,23+,24+,26+,27-,28+,29+,31-,32+,33+/m1/s1

InChI Key

ZNDNIKJPCFPZJG-OMQSHQQQSA-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 cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid esters

Direct Parent

Cinnamic acid esters

Alternative Parents

Substituents

Cinnamic acid ester
Tricarboxylic acid or derivatives
Styrene
Fatty acid ester
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Fatty acyl
Tertiary alcohol
Cyclic alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Organic oxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	4.11	ChemAxon
pKa (Strongest Acidic)	11.72	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	128.59 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	151.93 m³·mol⁻¹	ChemAxon
Polarizability	61.51 Å³	ChemAxon
Number of Rings	5	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

163190376

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,5s,7r,8r,9r,11r,12s,13s,15s)-8,15-bis(acetyloxy)-11,13-dihydroxy-2,10,10,12-tetramethyl-6-methylidene-14-oxatetracyclo[9.3.1.1⁹,¹³.0²,⁷]hexadecan-5-yl (2e)-3-phenylprop-2-enoate (NP0233865)

MOL for NP0233865 ((1r,2r,5s,7r,8r,9r,11r,12s,13s,15s)-8,15-bis(acetyloxy)-11,13-dihydroxy-2,10,10,12-tetramethyl-6-methylidene-14-oxatetracyclo[9.3.1.1⁹,¹³.0²,⁷]hexadecan-5-yl (2e)-3-phenylprop-2-enoate)

3D MOL for NP0233865 ((1r,2r,5s,7r,8r,9r,11r,12s,13s,15s)-8,15-bis(acetyloxy)-11,13-dihydroxy-2,10,10,12-tetramethyl-6-methylidene-14-oxatetracyclo[9.3.1.1⁹,¹³.0²,⁷]hexadecan-5-yl (2e)-3-phenylprop-2-enoate)

3D SDF for NP0233865 ((1r,2r,5s,7r,8r,9r,11r,12s,13s,15s)-8,15-bis(acetyloxy)-11,13-dihydroxy-2,10,10,12-tetramethyl-6-methylidene-14-oxatetracyclo[9.3.1.1⁹,¹³.0²,⁷]hexadecan-5-yl (2e)-3-phenylprop-2-enoate)

3D-SDF for NP0233865 ((1r,2r,5s,7r,8r,9r,11r,12s,13s,15s)-8,15-bis(acetyloxy)-11,13-dihydroxy-2,10,10,12-tetramethyl-6-methylidene-14-oxatetracyclo[9.3.1.1⁹,¹³.0²,⁷]hexadecan-5-yl (2e)-3-phenylprop-2-enoate)

PDB for NP0233865 ((1r,2r,5s,7r,8r,9r,11r,12s,13s,15s)-8,15-bis(acetyloxy)-11,13-dihydroxy-2,10,10,12-tetramethyl-6-methylidene-14-oxatetracyclo[9.3.1.1⁹,¹³.0²,⁷]hexadecan-5-yl (2e)-3-phenylprop-2-enoate)

3D PDB for NP0233865 ((1r,2r,5s,7r,8r,9r,11r,12s,13s,15s)-8,15-bis(acetyloxy)-11,13-dihydroxy-2,10,10,12-tetramethyl-6-methylidene-14-oxatetracyclo[9.3.1.1⁹,¹³.0²,⁷]hexadecan-5-yl (2e)-3-phenylprop-2-enoate)

SMILES for NP0233865 ((1r,2r,5s,7r,8r,9r,11r,12s,13s,15s)-8,15-bis(acetyloxy)-11,13-dihydroxy-2,10,10,12-tetramethyl-6-methylidene-14-oxatetracyclo[9.3.1.1⁹,¹³.0²,⁷]hexadecan-5-yl (2e)-3-phenylprop-2-enoate)

INCHI for NP0233865 ((1r,2r,5s,7r,8r,9r,11r,12s,13s,15s)-8,15-bis(acetyloxy)-11,13-dihydroxy-2,10,10,12-tetramethyl-6-methylidene-14-oxatetracyclo[9.3.1.1⁹,¹³.0²,⁷]hexadecan-5-yl (2e)-3-phenylprop-2-enoate)

Structure for NP0233865 ((1r,2r,5s,7r,8r,9r,11r,12s,13s,15s)-8,15-bis(acetyloxy)-11,13-dihydroxy-2,10,10,12-tetramethyl-6-methylidene-14-oxatetracyclo[9.3.1.1⁹,¹³.0²,⁷]hexadecan-5-yl (2e)-3-phenylprop-2-enoate)

3D Structure for NP0233865 ((1r,2r,5s,7r,8r,9r,11r,12s,13s,15s)-8,15-bis(acetyloxy)-11,13-dihydroxy-2,10,10,12-tetramethyl-6-methylidene-14-oxatetracyclo[9.3.1.1⁹,¹³.0²,⁷]hexadecan-5-yl (2e)-3-phenylprop-2-enoate)