NP-MRD: Showing NP-Card for (1r,2r,3r,4s,5s,7r,8r,9r,10s,14r,16r)-1,8,16-tris(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate (NP0247517)

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Record Information

Version

2.0

Created at

2022-09-07 09:24:00 UTC

Updated at

2022-09-07 09:24:00 UTC

NP-MRD ID

NP0247517

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3r,4s,5s,7r,8r,9r,10s,14r,16r)-1,8,16-tris(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate

Description

Acetoxyacetic acid (3aS,4R,5R,5aR,7S,8S,8aR,9R,10R,11aR,12R)-5,10,12-triacetoxy-8-(benzoyloxy)tetradecahydro-5a-hydroxy-2,2,4,7-tetramethyl-4,10-methano-1-oxo-1H-dicyclopenta[a,e]cyclononene-9-yl ester belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. (1r,2r,3r,4s,5s,7r,8r,9r,10s,14r,16r)-1,8,16-tris(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate is found in Euphorbia paralias and Euphorbia segetalis. Based on a literature review very few articles have been published on Acetoxyacetic acid (3aS,4R,5R,5aR,7S,8S,8aR,9R,10R,11aR,12R)-5,10,12-triacetoxy-8-(benzoyloxy)tetradecahydro-5a-hydroxy-2,2,4,7-tetramethyl-4,10-methano-1-oxo-1H-dicyclopenta[a,e]cyclononene-9-yl ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072211242D          

 51 55  0  0  1  0            999 V2000
    6.4465   -3.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6189   -3.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2572   -4.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1322   -2.9556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1586   -2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9067   -1.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740   -1.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8933   -0.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344    0.6664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8469    1.3809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6638    1.2660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5509    0.8078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4345    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1122    1.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5073   -0.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142   -0.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5691   -1.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0171   -1.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101   -1.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8106    2.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4320    2.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036    2.1933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0138    3.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0716    2.7236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9363    3.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    4.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664    5.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  5  6  1  0  0  0  0
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  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
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 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  2  0  0  0  0
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 31 47  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
M  END

     RDKit          3D

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  9 42  1  0
 42 41  1  0
 41 40  1  0
 40 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 38 39  2  0
 33 31  1  0
 31 32  1  1
 31 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 31 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 42 43  1  6
 43 44  1  0
 44 45  1  0
 44 46  2  0
 11 21  1  0
 20 15  1  0
 47 42  1  0
 26 24  1  0
 38 40  1  0
 22 66  1  0
 22 67  1  0
 22 68  1  0
 21 65  1  1
 23 69  1  0
 23 70  1  0
 25 71  1  0
 10 58  1  6
 11 59  1  1
 16 60  1  0
 17 61  1  0
 18 62  1  0
 19 63  1  0
 20 64  1  0
  9 57  1  1
  5 55  1  0
  5 56  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
 41 89  1  0
 41 90  1  0
 40 88  1  1
 33 79  1  6
 34 80  1  0
 34 81  1  0
 36 82  1  0
 36 83  1  0
 36 84  1  0
 37 85  1  0
 37 86  1  0
 37 87  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 47 94  1  1
 50 95  1  0
 50 96  1  0
 50 97  1  0
 26 72  1  1
 29 73  1  0
 29 74  1  0
 29 75  1  0
 45 91  1  0
 45 92  1  0
 45 93  1  0
M  END


  Mrv1652309072211242D          

 51 55  0  0  1  0            999 V2000
    6.4465   -3.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6189   -3.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2572   -4.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1322   -2.9556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1586   -2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9067   -1.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740   -1.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8933   -0.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344    0.6664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8469    1.3809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6638    1.2660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5509    0.8078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4345    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1122    1.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5073   -0.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142   -0.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5691   -1.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0171   -1.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101   -1.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9552   -0.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0255    2.0076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8106    2.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4320    2.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036    2.1933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0138    3.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0716    2.7236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9363    3.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    4.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664    5.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0235    5.2973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466    2.7236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7212    3.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146    2.1933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8862    2.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928    2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341    2.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755    1.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544    1.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293    0.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714    1.3809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8839    0.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    0.3842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0533   -0.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3679   -0.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290   -1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244   -1.1794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453    1.6055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4712    1.6778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631    0.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7987    0.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4002    0.0797    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  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
 15 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  2  0  0  0  0
 40 38  1  1  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  9 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 42 47  1  0  0  0  0
 31 47  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0247517

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H46O14/c1-18-14-36(45)27(28(18)50-31(44)23-12-10-9-11-13-23)30(49-26(42)17-46-19(2)38)37(51-22(5)41)15-24-25(16-34(6,7)29(24)43)35(8,32(36)47-20(3)39)33(37)48-21(4)40/h9-13,18,24-25,27-28,30,32-33,45H,14-17H2,1-8H3/t18-,24+,25-,27+,28-,30+,32+,33+,35+,36+,37+/m0/s1

> <INCHI_KEY>
GVQACOLUOBLBLO-OXYAQOGVSA-N

> <FORMULA>
C37H46O14

> <MOLECULAR_WEIGHT>
714.761

> <EXACT_MASS>
714.288756161

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
72.9648250477536

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,4S,5S,7R,8R,9R,10S,14R,16R)-1,8,16-tris(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0^{3,7}.0^{10,14}]hexadecan-4-yl benzoate

> <JCHEM_LOGP>
2.951633087666664

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.390960154288848

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.4021291796221

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4976871430857805

> <JCHEM_POLAR_SURFACE_AREA>
195.09999999999997

> <JCHEM_REFRACTIVITY>
172.1398

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,4S,5S,7R,8R,9R,10S,14R,16R)-1,8,16-tris(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0^{3,7}.0^{10,14}]hexadecan-4-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      12.034  -7.268   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.489  -6.870   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.814  -8.307   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.580  -5.517   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.629  -3.864   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.159  -2.250   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.978  -3.307   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.134  -0.485   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.278   1.244   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.048   2.578   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.573   2.363   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.228   1.508   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      13.878   1.321   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      15.143   2.323   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.014  -0.297   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.520  -0.617   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.996  -2.082   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.965  -3.226   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.459  -2.906   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.983  -1.441   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.248   3.747   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.713   4.493   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.140   4.817   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.780   4.094   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.359   5.827   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.600   5.084   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.348   6.833   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.800   8.449   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.537   9.434   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.510   9.888   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.060   5.084   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.080   6.338   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.881   4.094   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.521   4.817   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.413   3.747   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.184   4.835   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.888   3.151   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.088   2.363   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.921   1.250   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.613   2.578   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.383   1.244   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.830   0.717   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.700  -0.667   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.420  -1.830   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.347  -3.457   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.846  -2.202   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.991   2.997   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.346   3.132   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       9.264   1.501   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.824   1.182   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.214   0.149   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   42                                                  
CONECT   10    9   11   24                                                  
CONECT   11   10   12   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   11   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   10   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32   33   47                                             
CONECT   32   31                                                            
CONECT   33   31   34   40                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   33   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41    9   43   47                                             
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   42   31   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Value	Source
Acetoxyacetate (3as,4R,5R,5ar,7S,8S,8ar,9R,10R,11ar,12R)-5,10,12-triacetoxy-8-(benzoyloxy)tetradecahydro-5a-hydroxy-2,2,4,7-tetramethyl-4,10-methano-1-oxo-1H-dicyclopenta[a,e]cyclononene-9-yl ester	Generator

Chemical Formula

C₃₇H₄₆O₁₄

Average Mass

714.7610 Da

Monoisotopic Mass

714.28876 Da

IUPAC Name

(1R,2R,3R,4S,5S,7R,8R,9R,10S,14R,16R)-1,8,16-tris(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0^{3,7}.0^{10,14}]hexadecan-4-yl benzoate

Traditional Name

(1R,2R,3R,4S,5S,7R,8R,9R,10S,14R,16R)-1,8,16-tris(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0^{3,7}.0^{10,14}]hexadecan-4-yl benzoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C37H46O14/c1-18-14-36(45)27(28(18)50-31(44)23-12-10-9-11-13-23)30(49-26(42)17-46-19(2)38)37(51-22(5)41)15-24-25(16-34(6,7)29(24)43)35(8,32(36)47-20(3)39)33(37)48-21(4)40/h9-13,18,24-25,27-28,30,32-33,45H,14-17H2,1-8H3/t18-,24+,25-,27+,28-,30+,32+,33+,35+,36+,37+/m0/s1

InChI Key

GVQACOLUOBLBLO-OXYAQOGVSA-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
Euphorbia segetalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Diterpenoid
Hexacarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Benzenoid
Monocyclic benzene moiety
Tertiary alcohol
Cyclic alcohol
Ketone
Carboxylic acid ester
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
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	2.95	ChemAxon
pKa (Strongest Acidic)	13.4	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	195.1 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	172.14 m³·mol⁻¹	ChemAxon
Polarizability	72.96 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

101169007

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,3r,4s,5s,7r,8r,9r,10s,14r,16r)-1,8,16-tris(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate (NP0247517)

MOL for NP0247517 ((1r,2r,3r,4s,5s,7r,8r,9r,10s,14r,16r)-1,8,16-tris(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate)

3D MOL for NP0247517 ((1r,2r,3r,4s,5s,7r,8r,9r,10s,14r,16r)-1,8,16-tris(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate)

3D SDF for NP0247517 ((1r,2r,3r,4s,5s,7r,8r,9r,10s,14r,16r)-1,8,16-tris(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate)

3D-SDF for NP0247517 ((1r,2r,3r,4s,5s,7r,8r,9r,10s,14r,16r)-1,8,16-tris(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate)

PDB for NP0247517 ((1r,2r,3r,4s,5s,7r,8r,9r,10s,14r,16r)-1,8,16-tris(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate)

3D PDB for NP0247517 ((1r,2r,3r,4s,5s,7r,8r,9r,10s,14r,16r)-1,8,16-tris(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate)

SMILES for NP0247517 ((1r,2r,3r,4s,5s,7r,8r,9r,10s,14r,16r)-1,8,16-tris(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate)

INCHI for NP0247517 ((1r,2r,3r,4s,5s,7r,8r,9r,10s,14r,16r)-1,8,16-tris(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate)

Structure for NP0247517 ((1r,2r,3r,4s,5s,7r,8r,9r,10s,14r,16r)-1,8,16-tris(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate)

3D Structure for NP0247517 ((1r,2r,3r,4s,5s,7r,8r,9r,10s,14r,16r)-1,8,16-tris(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate)