NP-MRD: Showing NP-Card for 1,2,8,16-tetrakis(acetyloxy)-7,11-dihydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate (NP0222753)

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Record Information

Version

2.0

Created at

2022-09-06 00:40:22 UTC

Updated at

2022-09-06 00:40:23 UTC

NP-MRD ID

NP0222753

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,2,8,16-tetrakis(acetyloxy)-7,11-dihydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate

Description

1,2,8,16-Tetrakis(acetyloxy)-7,11-dihydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]Hexadecan-4-yl benzoate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 1,2,8,16-tetrakis(acetyloxy)-7,11-dihydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate is found in Euphorbia paralias. 1,2,8,16-Tetrakis(acetyloxy)-7,11-dihydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]Hexadecan-4-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004161522112D          

 48 52  0  0  0  0            999 V2000
    6.6234    1.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0255    1.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4320    1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036    1.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    0.6003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    2.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6638    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4399    3.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2887    3.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7412    4.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7848    2.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5742    2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1764    2.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9890    1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1996    1.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5974    1.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344    3.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9916    3.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1559    4.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    5.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8235    5.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    3.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    3.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714    2.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146    1.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862    1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4778    0.4268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928    1.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935    2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121    1.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735    3.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466    1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169    0.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0716    1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    0.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934   -0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3210   -1.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442   -1.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453    2.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4419    2.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9401    2.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3979    3.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7805    3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    4.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100    4.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730    5.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5255    5.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 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
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  2  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  4 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 33 40  1  0  0  0  0
 22 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 22 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
M  END


  Mrv1533004161522112D          

 48 52  0  0  0  0            999 V2000
    6.6234    1.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0255    1.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4320    1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036    1.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    0.6003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    2.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6638    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4399    3.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2887    3.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7412    4.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7848    2.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5742    2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1764    2.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9890    1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1996    1.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5974    1.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344    3.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9916    3.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1559    4.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    5.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8235    5.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    3.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    3.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714    2.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146    1.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862    1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4778    0.4268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928    1.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935    2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121    1.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735    3.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466    1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169    0.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0716    1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    0.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934   -0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3210   -1.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442   -1.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453    2.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4419    2.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9401    2.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3979    3.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7805    3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    4.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100    4.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730    5.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5255    5.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 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
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  2  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  4 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 33 40  1  0  0  0  0
 22 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 22 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0222753

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC2(O)C(C1OC(=O)C1=CC=CC=C1)C(OC(C)=O)C1(CC3C(C(O)C(C)(C)C3=O)C(C)(C1OC(C)=O)C2OC(C)=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H44O13/c1-16-14-34(43)24(25(16)47-29(42)21-12-10-9-11-13-21)28(44-17(2)36)35(48-20(5)39)15-22-23(27(41)32(6,7)26(22)40)33(8,30(34)45-18(3)37)31(35)46-19(4)38/h9-13,16,22-25,27-28,30-31,41,43H,14-15H2,1-8H3

> <INCHI_KEY>
IJZXVGYMXRRNJK-UHFFFAOYSA-N

> <FORMULA>
C35H44O13

> <MOLECULAR_WEIGHT>
672.724

> <EXACT_MASS>
672.278191477

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
68.52681964625151

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,8,16-tetrakis(acetyloxy)-7,11-dihydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.174898386333332

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.128957858356976

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.307799450445199

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1131304139697837

> <JCHEM_POLAR_SURFACE_AREA>
189.03

> <JCHEM_REFRACTIVITY>
162.72460000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,8,16-tetrakis(acetyloxy)-7,11-dihydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      12.364   2.098   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.248   3.292   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.140   2.223   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.780   2.946   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.006   1.121   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.048   4.462   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.573   4.677   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.021   5.948   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.606   6.427   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      14.450   7.799   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      14.532   5.121   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.005   5.568   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.129   4.516   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.780   3.016   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.306   2.569   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.182   3.622   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.278   5.796   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.318   7.429   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.624   9.181   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.023  10.688   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.871  10.233   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.830   6.323   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.383   5.796   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.613   4.462   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.881   2.946   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.521   2.223   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.759   0.797   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.413   3.292   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.921   3.970   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.143   2.254   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.088   4.677   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.004   5.868   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.060   1.956   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.258   0.576   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.600   1.956   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.831   0.234   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.268  -1.398   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.066  -2.799   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.056  -2.447   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.991   4.043   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.292   3.914   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.221   5.524   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.209   6.954   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      10.790   5.928   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.898   7.817   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.685   9.028   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.123   9.351   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.714  10.637   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6   35                                             
CONECT    5    4                                                            
CONECT    6    4    7   17                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    6   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23   40   45                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26   33                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   24   32                                                  
CONECT   32   31                                                            
CONECT   33   25   34   35   40                                             
CONECT   34   33                                                            
CONECT   35   33    4   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   33   22   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   22   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Value	Source
1,2,8,16-Tetrakis(acetyloxy)-7,11-dihydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0,.0,]hexadecan-4-yl benzoic acid	Generator
1,2,8,16-Tetrakis(acetyloxy)-7,11-dihydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoic acid	Generator

Chemical Formula

C₃₅H₄₄O₁₃

Average Mass

672.7240 Da

Monoisotopic Mass

672.27819 Da

IUPAC Name

1,2,8,16-tetrakis(acetyloxy)-7,11-dihydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate

Traditional Name

1,2,8,16-tetrakis(acetyloxy)-7,11-dihydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate

CAS Registry Number

Not Available

SMILES

CC1CC2(O)C(C1OC(=O)C1=CC=CC=C1)C(OC(C)=O)C1(CC3C(C(O)C(C)(C)C3=O)C(C)(C1OC(C)=O)C2OC(C)=O)OC(C)=O

InChI Identifier

InChI=1S/C35H44O13/c1-16-14-34(43)24(25(16)47-29(42)21-12-10-9-11-13-21)28(44-17(2)36)35(48-20(5)39)15-22-23(27(41)32(6,7)26(22)40)33(8,30(34)45-18(3)37)31(35)46-19(4)38/h9-13,16,22-25,27-28,30-31,41,43H,14-15H2,1-8H3

InChI Key

IJZXVGYMXRRNJK-UHFFFAOYSA-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
Euphorbia paralias	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Pentacarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Benzenoid
Monocyclic benzene moiety
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
Organic oxygen compound
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	2.62	ALOGPS
logP	2.17	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	13.31	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	189.03 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	162.72 m³·mol⁻¹	ChemAxon
Polarizability	68.53 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,2,8,16-tetrakis(acetyloxy)-7,11-dihydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate (NP0222753)

MOL for NP0222753 (1,2,8,16-tetrakis(acetyloxy)-7,11-dihydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate)

3D MOL for NP0222753 (1,2,8,16-tetrakis(acetyloxy)-7,11-dihydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate)

3D SDF for NP0222753 (1,2,8,16-tetrakis(acetyloxy)-7,11-dihydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate)

3D-SDF for NP0222753 (1,2,8,16-tetrakis(acetyloxy)-7,11-dihydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate)

PDB for NP0222753 (1,2,8,16-tetrakis(acetyloxy)-7,11-dihydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate)

3D PDB for NP0222753 (1,2,8,16-tetrakis(acetyloxy)-7,11-dihydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate)

SMILES for NP0222753 (1,2,8,16-tetrakis(acetyloxy)-7,11-dihydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate)

INCHI for NP0222753 (1,2,8,16-tetrakis(acetyloxy)-7,11-dihydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate)

Structure for NP0222753 (1,2,8,16-tetrakis(acetyloxy)-7,11-dihydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate)

3D Structure for NP0222753 (1,2,8,16-tetrakis(acetyloxy)-7,11-dihydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate)