NP-MRD: Showing NP-Card for triantaspirol C triacetate (NP0333606)

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Record Information

Version

2.0

Created at

2024-07-12 04:48:50 UTC

Updated at

2024-09-16 10:46:36 UTC

NP-MRD ID

NP0333606

Natural Product DOI

https://doi.org/10.57994/3085

Secondary Accession Numbers

None

Natural Product Identification

Common Name

triantaspirol C triacetate

Description

Triantaspirol C triacetate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review very few articles have been published on triantaspirol C triacetate.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03262307232D          

 47 53  0  0  1  0            999 V2000
    8.5378    1.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4518    0.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1193   -0.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0333   -0.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2797   -1.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1936   -2.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8612   -2.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7751   -3.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6148   -2.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6121   -0.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8052   -0.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6982    0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9444    0.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3925   -0.2431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7199    0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6354   -0.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9730   -0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052    1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857    1.3960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0803    2.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179    2.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374    2.5433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535    0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2159   -0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213   -1.2266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7837   -1.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6891   -2.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3515   -3.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320   -2.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -1.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7018   -1.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964   -0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911    0.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286    1.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769   -0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -0.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198   -0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426    0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520    0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9037    2.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608    2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232    1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7727    1.1770    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 11  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 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
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 17 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 37 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
 36 46  1  0  0  0  0
 13 47  2  0  0  0  0
M  END


  Mrv2104 03262307232D          

 47 53  0  0  1  0            999 V2000
    8.5378    1.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4518    0.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1193   -0.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0333   -0.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2797   -1.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1936   -2.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8612   -2.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7751   -3.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6148   -2.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6121   -0.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8052   -0.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6982    0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9444    0.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3925   -0.2431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7199    0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6354   -0.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9730   -0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052    1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857    1.3960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0803    2.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179    2.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374    2.5433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535    0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2159   -0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213   -1.2266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7837   -1.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6891   -2.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3515   -3.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320   -2.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -1.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7018   -1.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964   -0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911    0.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286    1.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769   -0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -0.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198   -0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426    0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520    0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9037    2.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608    2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232    1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7727    1.1770    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 11  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 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
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 17 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 37 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
 36 46  1  0  0  0  0
 13 47  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0333606

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1CCC2(OC3=CC=CC4=CC=CC(O2)=C34)C2=C1C(O[C@@]1(C)OC3=C(C1=O)C(C)=CC=C3OC(C)=O)=CC=C2OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H30O11/c1-18-12-13-28(43-21(4)39)33-29(18)34(40)35(5,47-33)44-26-14-15-27(42-20(3)38)32-31(26)23(41-19(2)37)16-17-36(32)45-24-10-6-8-22-9-7-11-25(46-36)30(22)24/h6-15,23H,16-17H2,1-5H3/t23-,35-/m0/s1

> <INCHI_KEY>
IBJNGFRHIWOYKG-NMRUTFGKSA-N

> <FORMULA>
C36H30O11

> <MOLECULAR_WEIGHT>
638.625

> <EXACT_MASS>
638.178811786

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
66.09639560058064

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(4S)-4,8-bis(acetyloxy)-3,4-dihydro-2H-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0^{5,13}]tridecane]-1'(13'),5',7',9',11'-pentaeneoxy]-2,4-dimethyl-3-oxo-2,3-dihydro-1-benzofuran-7-yl acetate

> <JCHEM_LOGP>
6.022769421333331

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.472289814569354

> <JCHEM_POLAR_SURFACE_AREA>
132.89000000000001

> <JCHEM_REFRACTIVITY>
164.28709999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(4S)-4,8-bis(acetyloxy)-3,4-dihydro-2H-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0^{5,13}]tridecane]-1'(13'),5',7',9',11'-pentaeneoxy]-2,4-dimethyl-3-oxo-1-benzofuran-7-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAR-23         0                                  
HETATM    1  C   UNK     0      15.937   2.223   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.777   0.691   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.023  -0.213   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.862  -1.745   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.455  -2.372   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      15.295  -3.903   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      16.541  -4.808   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.380  -6.340   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      17.948  -4.182   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      14.209  -1.467   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.703  -1.787   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.370   0.065   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.963   0.691   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.933  -0.454   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.677   0.438   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.519  -1.066   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.283  -0.148   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.460   1.382   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.223   2.300   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.810   1.688   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.573   2.606   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.750   4.136   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.513   5.054   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.163   4.748   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.633   0.158   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.870  -0.760   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.693  -2.290   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.930  -3.208   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.753  -4.737   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.990  -5.655   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.340  -5.349   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.280  -2.902   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.043  -1.984   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.220  -0.454   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.397   1.076   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.160   1.994   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.747   1.382   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.570  -0.148   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.807  -1.066   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.157  -0.760   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.080   0.158   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.097   1.688   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.510   2.300   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.687   3.830   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.100   4.442   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.337   3.524   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      12.642   2.197   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5   11   12                                                  
CONECT   11   10   14                                                       
CONECT   12   10    2   13                                                  
CONECT   13   12   14   47                                                  
CONECT   14   13   11   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   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   34                                                  
CONECT   26   25   17   27                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   25   35   39                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   46                                                  
CONECT   37   36   38   43                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   34                                                       
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   37   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   36                                                       
CONECT   47   13                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  106    0
END

View in JSmol

Synonyms

Value	Source
Triantaspirol C triacetic acid	Generator

Chemical Formula

C₃₆H₃₀O₁₁

Average Mass

638.6250 Da

Monoisotopic Mass

638.17881 Da

IUPAC Name

(2S)-2-[(4S)-4,8-bis(acetyloxy)-3,4-dihydro-2H-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0^{5,13}]tridecane]-1'(13'),5',7',9',11'-pentaeneoxy]-2,4-dimethyl-3-oxo-2,3-dihydro-1-benzofuran-7-yl acetate

Traditional Name

(2S)-2-[(4S)-4,8-bis(acetyloxy)-3,4-dihydro-2H-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0^{5,13}]tridecane]-1'(13'),5',7',9',11'-pentaeneoxy]-2,4-dimethyl-3-oxo-1-benzofuran-7-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1CCC2(OC3=CC=CC4=CC=CC(O2)=C34)C2=C1C(O[C@@]1(C)OC3=C(C1=O)C(C)=CC=C3OC(C)=O)=CC=C2OC(C)=O

InChI Identifier

InChI=1S/C36H30O11/c1-18-12-13-28(43-21(4)39)33-29(18)34(40)35(5,47-33)44-26-14-15-27(42-20(3)38)32-31(26)23(41-19(2)37)16-17-36(32)45-24-10-6-8-22-9-7-11-25(46-36)30(22)24/h6-15,23H,16-17H2,1-5H3/t23-,35-/m0/s1

InChI Key

IBJNGFRHIWOYKG-NMRUTFGKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCL3, experimental)	u3224002@iwate-u.ac.jp	The United Graduate School of Agricultural Sciences, Iwate University	ryuhi kanehara	2024-07-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCL3, experimental)	u3224002@iwate-u.ac.jp	The United Graduate School of Agricultural Sciences, Iwate University	ryuhi kanehara	2024-07-12	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Tetralin
Naphthalene
Coumaran
Tricarboxylic acid or derivatives
Benzofuran
Aryl alkyl ketone
Aryl ketone
Ketal
Alpha-branched alpha,beta-unsaturated-ketone
Benzenoid
3-furanone
Alpha,beta-unsaturated ketone
Enone
Enol ester
Dihydrofuran
Acryloyl-group
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	6.02	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	132.89 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	164.29 m³·mol⁻¹	ChemAxon
Polarizability	66.1 Å³	ChemAxon
Number of Rings	7	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

Not Available

Showing NP-Card for triantaspirol C triacetate (NP0333606)

MOL for NP0333606 (triantaspirol C triacetate)

3D MOL for NP0333606 (triantaspirol C triacetate)

3D SDF for NP0333606 (triantaspirol C triacetate)

3D-SDF for NP0333606 (triantaspirol C triacetate)

PDB for NP0333606 (triantaspirol C triacetate)

3D PDB for NP0333606 (triantaspirol C triacetate)

SMILES for NP0333606 (triantaspirol C triacetate)

INCHI for NP0333606 (triantaspirol C triacetate)

Structure for NP0333606 (triantaspirol C triacetate)

3D Structure for NP0333606 (triantaspirol C triacetate)