NP-MRD: Showing NP-Card for 2,11,12-tris(acetyloxy)-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.0³,⁷.0¹⁶,¹⁸]octadeca-3,8-dien-14-yl acetate (NP0218434)

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Record Information

Version

2.0

Created at

2022-09-05 19:06:02 UTC

Updated at

2022-09-05 19:06:03 UTC

NP-MRD ID

NP0218434

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,11,12-tris(acetyloxy)-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.0³,⁷.0¹⁶,¹⁸]octadeca-3,8-dien-14-yl acetate

Description

2,11,12-Tris(acetyloxy)-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.0³,⁷.0¹⁶,¹⁸]Octadeca-3,8-dien-14-yl acetate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 2,11,12-tris(acetyloxy)-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.0³,⁷.0¹⁶,¹⁸]octadeca-3,8-dien-14-yl acetate is found in Briareum excavatum. 2,11,12-Tris(acetyloxy)-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.0³,⁷.0¹⁶,¹⁸]Octadeca-3,8-dien-14-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004241506362D          

 39 42  0  0  0  0            999 V2000
    2.7067    6.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537    5.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225    4.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684    4.9060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337    4.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302    3.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7614    4.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4578    3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231    2.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0124    2.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454    1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0275    0.7077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7232    1.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6919    2.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954    2.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    2.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2334    1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0469    1.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457    0.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2642    2.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295    1.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8759    1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1947    0.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983    1.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018    1.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8365    2.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1401    2.9356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089    2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741    1.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876    2.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677    2.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713    3.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025    3.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    4.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407    4.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443    5.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719    5.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2519    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961    4.8459    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  4  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  5 33  1  0  0  0  0
 33 34  1  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
 13 38  1  0  0  0  0
  7 39  1  0  0  0  0
M  END


  Mrv1533004241506362D          

 39 42  0  0  0  0            999 V2000
    2.7067    6.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537    5.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225    4.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684    4.9060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337    4.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302    3.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7614    4.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4578    3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231    2.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0124    2.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454    1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0275    0.7077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7232    1.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6919    2.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954    2.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    2.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2334    1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0469    1.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457    0.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2642    2.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295    1.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8759    1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1947    0.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983    1.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018    1.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8365    2.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1401    2.9356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089    2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741    1.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876    2.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677    2.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713    3.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025    3.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    4.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407    4.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443    5.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719    5.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2519    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961    4.8459    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  4  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  5 33  1  0  0  0  0
 33 34  1  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
 13 38  1  0  0  0  0
  7 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0218434

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1CC2OC2(C)C2C(OC(C)=O)C3=C(C)C(=O)OC3C=C(C)CC(OC(C)=O)C(OC(C)=O)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O11/c1-12-9-18-22(13(2)26(33)38-18)23(36-16(5)31)24-27(7,20(35-15(4)30)11-21-28(24,8)39-21)25(37-17(6)32)19(10-12)34-14(3)29/h9,18-21,23-25H,10-11H2,1-8H3

> <INCHI_KEY>
SIERWQKBIDHPSU-UHFFFAOYSA-N

> <FORMULA>
C28H36O11

> <MOLECULAR_WEIGHT>
548.585

> <EXACT_MASS>
548.225761979

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
55.03988759897152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,11,12-tris(acetyloxy)-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.0³,⁷.0¹⁶,¹⁸]octadeca-3,8-dien-14-yl acetate

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.2351253976666658

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.592738562683174

> <JCHEM_PKA_STRONGEST_BASIC>
-4.224305487784989

> <JCHEM_POLAR_SURFACE_AREA>
144.03000000000003

> <JCHEM_REFRACTIVITY>
132.70250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,11,12-tris(acetyloxy)-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.0³,⁷.0¹⁶,¹⁸]octadeca-3,8-dien-14-yl acetate

> <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       5.052  11.522   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.394   9.712   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.029   8.998   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.288   9.158   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.223   7.619   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.523   6.794   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.888   7.507   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.188   6.682   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.123   5.143   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.223   4.065   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.538   2.686   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.251   1.321   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.817   2.821   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.758   4.430   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.458   5.255   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.921   3.812   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.902   2.625   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.421   2.882   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.365   1.182   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.093   4.542   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.028   3.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.235   2.047   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.964   1.465   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.663   2.290   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.363   3.116   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.428   4.654   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.128   5.480   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.763   4.767   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.698   3.228   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.537   5.592   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.793   5.368   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.493   6.193   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.858   6.906   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.558   7.732   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.623   9.270   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.323  10.096   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.988   9.983   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.937   1.811   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.953   9.046   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   33                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   39                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   38                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21   31                                                  
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   21   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   20   32   33                                             
CONECT   32   31                                                            
CONECT   33   31    5   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   13                                                            
CONECT   39    7                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

View in JSmol

Synonyms

Value	Source
2,11,12-Tris(acetyloxy)-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.0,.0,]octadeca-3,8-dien-14-yl acetic acid	Generator
2,11,12-Tris(acetyloxy)-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.0³,⁷.0¹⁶,¹⁸]octadeca-3,8-dien-14-yl acetic acid	Generator

Chemical Formula

C₂₈H₃₆O₁₁

Average Mass

548.5850 Da

Monoisotopic Mass

548.22576 Da

IUPAC Name

2,11,12-tris(acetyloxy)-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.0³,⁷.0¹⁶,¹⁸]octadeca-3,8-dien-14-yl acetate

Traditional Name

2,11,12-tris(acetyloxy)-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.0³,⁷.0¹⁶,¹⁸]octadeca-3,8-dien-14-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CC2OC2(C)C2C(OC(C)=O)C3=C(C)C(=O)OC3C=C(C)CC(OC(C)=O)C(OC(C)=O)C12C

InChI Identifier

InChI=1S/C28H36O11/c1-12-9-18-22(13(2)26(33)38-18)23(36-16(5)31)24-27(7,20(35-15(4)30)11-21-28(24,8)39-21)25(37-17(6)32)19(10-12)34-14(3)29/h9,18-21,23-25H,10-11H2,1-8H3

InChI Key

SIERWQKBIDHPSU-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Briareum excavatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Briarane diterpenoid
Pentacarboxylic acid or derivatives
Oxepane
2-furanone
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Ether
Oxirane
Oxacycle
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.03	ALOGPS
logP	1.24	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.59	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	144.03 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	132.7 m³·mol⁻¹	ChemAxon
Polarizability	55.04 Å³	ChemAxon
Number of Rings	4	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 2,11,12-tris(acetyloxy)-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.0³,⁷.0¹⁶,¹⁸]octadeca-3,8-dien-14-yl acetate (NP0218434)

MOL for NP0218434 (2,11,12-tris(acetyloxy)-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.0³,⁷.0¹⁶,¹⁸]octadeca-3,8-dien-14-yl acetate)

3D MOL for NP0218434 (2,11,12-tris(acetyloxy)-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.0³,⁷.0¹⁶,¹⁸]octadeca-3,8-dien-14-yl acetate)

3D SDF for NP0218434 (2,11,12-tris(acetyloxy)-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.0³,⁷.0¹⁶,¹⁸]octadeca-3,8-dien-14-yl acetate)

3D-SDF for NP0218434 (2,11,12-tris(acetyloxy)-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.0³,⁷.0¹⁶,¹⁸]octadeca-3,8-dien-14-yl acetate)

PDB for NP0218434 (2,11,12-tris(acetyloxy)-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.0³,⁷.0¹⁶,¹⁸]octadeca-3,8-dien-14-yl acetate)

3D PDB for NP0218434 (2,11,12-tris(acetyloxy)-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.0³,⁷.0¹⁶,¹⁸]octadeca-3,8-dien-14-yl acetate)

SMILES for NP0218434 (2,11,12-tris(acetyloxy)-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.0³,⁷.0¹⁶,¹⁸]octadeca-3,8-dien-14-yl acetate)

INCHI for NP0218434 (2,11,12-tris(acetyloxy)-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.0³,⁷.0¹⁶,¹⁸]octadeca-3,8-dien-14-yl acetate)

Structure for NP0218434 (2,11,12-tris(acetyloxy)-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.0³,⁷.0¹⁶,¹⁸]octadeca-3,8-dien-14-yl acetate)

3D Structure for NP0218434 (2,11,12-tris(acetyloxy)-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.0³,⁷.0¹⁶,¹⁸]octadeca-3,8-dien-14-yl acetate)