NP-MRD: Showing NP-Card for 4,9,13-tris(acetyloxy)-6-(hydroxymethyl)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl benzoate (NP0170463)

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Record Information

Version

2.0

Created at

2022-09-03 06:38:31 UTC

Updated at

2022-09-03 06:38:31 UTC

NP-MRD ID

NP0170463

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,9,13-tris(acetyloxy)-6-(hydroxymethyl)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl benzoate

Description

4,9,13-Tris(acetyloxy)-6-(hydroxymethyl)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]Hexadec-10-en-8-yl benzoate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 4,9,13-tris(acetyloxy)-6-(hydroxymethyl)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl benzoate is found in Euphorbia trigona. 4,9,13-Tris(acetyloxy)-6-(hydroxymethyl)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]Hexadec-10-en-8-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004171509132D          

 44 48  0  0  0  0            999 V2000
   -0.9590    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6670   -1.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619   -1.9370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263   -2.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059   -2.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6113   -3.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842   -0.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6478   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591    0.1397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3000   -1.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636   -0.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -1.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6046   -2.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8410   -2.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887   -2.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3837   -0.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3837    0.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1314    0.5370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660   -1.9957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631   -0.5980    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
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 10 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
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 15 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  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  4 34  1  0  0  0  0
 34 35  2  0  0  0  0
 26 36  1  0  0  0  0
 25 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
  6 40  1  0  0  0  0
  2 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
M  END


  Mrv1533004171509132D          

 44 48  0  0  0  0            999 V2000
   -0.9590    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6670   -1.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619   -1.9370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263   -2.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059   -2.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6113   -3.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842   -0.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6478   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591    0.1397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3000   -1.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636   -0.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -1.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6046   -2.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8410   -2.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887   -2.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3837   -0.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3837    0.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1314    0.5370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660   -1.9957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631   -0.5980    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
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 10 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
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 15 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  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  4 34  1  0  0  0  0
 34 35  2  0  0  0  0
 26 36  1  0  0  0  0
 25 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
  6 40  1  0  0  0  0
  2 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
M  END
> <DATABASE_ID>
NP0170463

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC23OC2(C=C(C)C(OC(C)=O)C(OC(=O)C2=CC=CC=C2)C2C(C(OC(C)=O)C(C)C3=O)C2(C)CO)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O11/c1-16-13-33-29(42-21(6)37)17(2)14-32(33,44-33)28(38)18(3)26(41-20(5)36)23-24(31(23,7)15-34)27(25(16)40-19(4)35)43-30(39)22-11-9-8-10-12-22/h8-13,17-18,23-27,29,34H,14-15H2,1-7H3

> <INCHI_KEY>
HQNSYEBVSCFDMN-UHFFFAOYSA-N

> <FORMULA>
C33H40O11

> <MOLECULAR_WEIGHT>
612.672

> <EXACT_MASS>
612.257062108

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
63.33897884552986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,9,13-tris(acetyloxy)-6-(hydroxymethyl)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl benzoate

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
3.057363466999999

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.200625917792973

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.05236576149316

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7589120579095736

> <JCHEM_POLAR_SURFACE_AREA>
155.02999999999997

> <JCHEM_REFRACTIVITY>
153.25190000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,9,13-tris(acetyloxy)-6-(hydroxymethyl)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -1.790   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.250   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.655   2.016   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.120   1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.453   0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.120   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.541  -0.905   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.017  -2.370   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.112  -3.616   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.557  -2.370   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.462  -3.616   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.836  -5.023   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.304  -5.184   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.741  -6.268   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.033  -0.905   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.250  -1.848   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.676  -1.265   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.884   0.261   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.893  -2.208   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.319  -1.625   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.536  -2.568   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.329  -4.094   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.903  -4.677   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.686  -3.734   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.454  -0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.121   3.850   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.788   3.850   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.454   6.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.787  -0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.453   2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.453   3.850   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.788   0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.050  -0.113   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.050   1.653   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      11.445   1.002   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.655  -0.476   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.179  -1.941   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.327  -2.261   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.803  -3.725   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.358  -1.116   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   40                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6   34                                             
CONECT    5    4    6                                                       
CONECT    6    5    4    7   40                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   15   26   36                                                  
CONECT   26   25   27   36                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32    4   35                                                  
CONECT   35   34                                                            
CONECT   36   26   25   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40    6    2   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Value	Source
4,9,13-Tris(acetyloxy)-6-(hydroxymethyl)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0,.0,]hexadec-10-en-8-yl benzoic acid	Generator
4,9,13-Tris(acetyloxy)-6-(hydroxymethyl)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl benzoic acid	Generator

Chemical Formula

C₃₃H₄₀O₁₁

Average Mass

612.6720 Da

Monoisotopic Mass

612.25706 Da

IUPAC Name

4,9,13-tris(acetyloxy)-6-(hydroxymethyl)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl benzoate

Traditional Name

4,9,13-tris(acetyloxy)-6-(hydroxymethyl)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl benzoate

CAS Registry Number

Not Available

SMILES

CC1CC23OC2(C=C(C)C(OC(C)=O)C(OC(=O)C2=CC=CC=C2)C2C(C(OC(C)=O)C(C)C3=O)C2(C)CO)C1OC(C)=O

InChI Identifier

InChI=1S/C33H40O11/c1-16-13-33-29(42-21(6)37)17(2)14-32(33,44-33)28(38)18(3)26(41-20(5)36)23-24(31(23,7)15-34)27(25(16)40-19(4)35)43-30(39)22-11-9-8-10-12-22/h8-13,17-18,23-27,29,34H,14-15H2,1-7H3

InChI Key

HQNSYEBVSCFDMN-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Euphorbia trigona	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

Ingol
Diterpenoid
Lathyrane diterpenoid
Tetracarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Oxane
Carboxylic acid ester
Ketone
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Dialkyl ether
Ether
Oxirane
Carbonyl group
Organic oxygen compound
Organic oxide
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Alcohol
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	2.73	ALOGPS
logP	3.06	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	15.05	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	155.03 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	153.25 m³·mol⁻¹	ChemAxon
Polarizability	63.34 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

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 4,9,13-tris(acetyloxy)-6-(hydroxymethyl)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl benzoate (NP0170463)

MOL for NP0170463 (4,9,13-tris(acetyloxy)-6-(hydroxymethyl)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl benzoate)

3D MOL for NP0170463 (4,9,13-tris(acetyloxy)-6-(hydroxymethyl)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl benzoate)

3D SDF for NP0170463 (4,9,13-tris(acetyloxy)-6-(hydroxymethyl)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl benzoate)

3D-SDF for NP0170463 (4,9,13-tris(acetyloxy)-6-(hydroxymethyl)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl benzoate)

PDB for NP0170463 (4,9,13-tris(acetyloxy)-6-(hydroxymethyl)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl benzoate)

3D PDB for NP0170463 (4,9,13-tris(acetyloxy)-6-(hydroxymethyl)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl benzoate)

SMILES for NP0170463 (4,9,13-tris(acetyloxy)-6-(hydroxymethyl)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl benzoate)

INCHI for NP0170463 (4,9,13-tris(acetyloxy)-6-(hydroxymethyl)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl benzoate)

Structure for NP0170463 (4,9,13-tris(acetyloxy)-6-(hydroxymethyl)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl benzoate)

3D Structure for NP0170463 (4,9,13-tris(acetyloxy)-6-(hydroxymethyl)-3,6,10,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-8-yl benzoate)