NP-MRD: Showing NP-Card for (1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14s)-4,8,9-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-13-yl 2-(4-methoxyphenyl)acetate (NP0210983)

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Record Information

Version

2.0

Created at

2022-09-05 09:03:22 UTC

Updated at

2022-09-05 09:03:22 UTC

NP-MRD ID

NP0210983

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14s)-4,8,9-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-13-yl 2-(4-methoxyphenyl)acetate

Description

(1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14s)-4,8,9-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-13-yl 2-(4-methoxyphenyl)acetate is found in Euphorbia officinarum.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052211032D          

 46 50  0  0  1  0            999 V2000
   -4.4488   -3.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1938   -2.6818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3869   -2.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1319   -1.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3250   -1.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660   -1.9957    0.0000 C   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
   -1.2631   -0.5980    0.0000 O   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
    0.3509   -0.2549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.9590    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 45  1  0  0  0  0
 45 46  2  0  0  0  0
  3 46  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309052211032D          

 46 50  0  0  1  0            999 V2000
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   -2.3250   -1.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660   -1.9957    0.0000 C   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
   -1.2631   -0.5980    0.0000 O   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
    0.3509   -0.2549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9590    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  1  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  1  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  1  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
    3.6113   -3.3581    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
    3.2319   -0.4849    0.0000 C   0  0  1  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3000   -1.1829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  1  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
    3.9934    3.3000    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
    2.5645    0.8250    0.0000 C   0  0  1  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    0.8857    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
   -2.0279   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8348   -3.1234    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 16  1  1  0  0  0
 11 17  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 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
 32 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  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 15 40  1  0  0  0  0
 40 41  2  0  0  0  0
 32 42  1  1  0  0  0
 31 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
  6 45  1  0  0  0  0
 45 46  2  0  0  0  0
  3 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0210983

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(CC(=O)O[C@H]2[C@@H](C)C[C@@]34O[C@@]23\C=C(C)\[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C4=O)C2(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H44O11/c1-17-15-35-32(45-25(39)14-23-10-12-24(41-9)13-11-23)18(2)16-34(35,46-35)31(40)19(3)29(43-21(5)37)26-27(33(26,7)8)30(44-22(6)38)28(17)42-20(4)36/h10-13,15,18-19,26-30,32H,14,16H2,1-9H3/b17-15+/t18-,19+,26-,27?,28+,29-,30-,32-,34-,35-/m0/s1

> <INCHI_KEY>
QIBBWTGAUNURQV-NGAJSXTJSA-N

> <FORMULA>
C35H44O11

> <MOLECULAR_WEIGHT>
640.726

> <EXACT_MASS>
640.288362237

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
67.82513532845486

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-4,8,9-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0^{1,12}.0^{5,7}]hexadec-10-en-13-yl 2-(4-methoxyphenyl)acetate

> <JCHEM_LOGP>
3.9606287393333313

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.756210562328068

> <JCHEM_PKA_STRONGEST_BASIC>
-4.226252910421619

> <JCHEM_POLAR_SURFACE_AREA>
144.03000000000003

> <JCHEM_REFRACTIVITY>
161.9918

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-4,8,9-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0^{1,12}.0^{5,7}]hexadec-10-en-13-yl (4-methoxyphenyl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.304  -6.471   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.829  -5.006   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.322  -4.686   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.846  -3.221   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.340  -2.901   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.309  -4.046   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.803  -3.725   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.327  -2.261   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.358  -1.116   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.179  -1.941   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.655  -0.476   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.250   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.790   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.655   2.016   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.120   1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.453   0.770   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.120   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.541  -0.905   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.017  -2.370   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.112  -3.616   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.557  -2.370   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.462  -3.616   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.836  -5.023   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.741  -6.268   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.304  -5.184   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.033  -0.905   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.250  -1.848   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.676  -1.265   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.884   0.261   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.893  -2.208   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.454  -0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.121   3.850   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.454   6.160   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.788   3.850   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.787  -0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.453   2.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.453   3.850   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.788   0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.050   1.653   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.050  -0.113   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.785  -5.510   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.292  -5.830   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   46                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   45                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17   40                                             
CONECT   16   15   17                                                       
CONECT   17   16   11   15   18                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32   42                                                  
CONECT   32   31   33   42                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   33   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   15   41                                                  
CONECT   41   40                                                            
CONECT   42   32   31   43   44                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45    6   46                                                       
CONECT   46   45    3                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₄O₁₁

Average Mass

640.7260 Da

Monoisotopic Mass

640.28836 Da

IUPAC Name

(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-4,8,9-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0^{1,12}.0^{5,7}]hexadec-10-en-13-yl 2-(4-methoxyphenyl)acetate

Traditional Name

(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-4,8,9-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0^{1,12}.0^{5,7}]hexadec-10-en-13-yl (4-methoxyphenyl)acetate

CAS Registry Number

Not Available

SMILES

COC1=CC=C(CC(=O)O[C@H]2[C@@H](C)C[C@@]34O[C@@]23\C=C(C)\[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C4=O)C2(C)C)C=C1

InChI Identifier

InChI=1S/C35H44O11/c1-17-15-35-32(45-25(39)14-23-10-12-24(41-9)13-11-23)18(2)16-34(35,46-35)31(40)19(3)29(43-21(5)37)26-27(33(26,7)8)30(44-22(6)38)28(17)42-20(4)36/h10-13,15,18-19,26-30,32H,14,16H2,1-9H3/b17-15+/t18-,19+,26-,27?,28+,29-,30-,32-,34-,35-/m0/s1

InChI Key

QIBBWTGAUNURQV-NGAJSXTJSA-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 officinarum	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	3.96	ChemAxon
pKa (Strongest Acidic)	16.76	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	144.03 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	161.99 m³·mol⁻¹	ChemAxon
Polarizability	67.83 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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14s)-4,8,9-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-13-yl 2-(4-methoxyphenyl)acetate (NP0210983)

MOL for NP0210983 ((1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14s)-4,8,9-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-13-yl 2-(4-methoxyphenyl)acetate)

3D MOL for NP0210983 ((1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14s)-4,8,9-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-13-yl 2-(4-methoxyphenyl)acetate)

3D SDF for NP0210983 ((1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14s)-4,8,9-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-13-yl 2-(4-methoxyphenyl)acetate)

3D-SDF for NP0210983 ((1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14s)-4,8,9-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-13-yl 2-(4-methoxyphenyl)acetate)

PDB for NP0210983 ((1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14s)-4,8,9-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-13-yl 2-(4-methoxyphenyl)acetate)

3D PDB for NP0210983 ((1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14s)-4,8,9-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-13-yl 2-(4-methoxyphenyl)acetate)

SMILES for NP0210983 ((1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14s)-4,8,9-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-13-yl 2-(4-methoxyphenyl)acetate)

INCHI for NP0210983 ((1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14s)-4,8,9-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-13-yl 2-(4-methoxyphenyl)acetate)

Structure for NP0210983 ((1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14s)-4,8,9-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-13-yl 2-(4-methoxyphenyl)acetate)

3D Structure for NP0210983 ((1r,3r,4r,5r,7s,8s,9r,10e,12s,13s,14s)-4,8,9-tris(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadec-10-en-13-yl 2-(4-methoxyphenyl)acetate)