NP-MRD: Showing NP-Card for 2,8,13-tris(acetyloxy)-3-[(acetyloxy)methyl]-10-(hydroxymethyl)-6,6,14-trimethyl-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadeca-3,10-dien-9-yl 2-methylbutanoate (NP0229050)

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Record Information

Version

2.0

Created at

2022-09-06 08:57:14 UTC

Updated at

2022-09-06 08:57:14 UTC

NP-MRD ID

NP0229050

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,8,13-tris(acetyloxy)-3-[(acetyloxy)methyl]-10-(hydroxymethyl)-6,6,14-trimethyl-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadeca-3,10-dien-9-yl 2-methylbutanoate

Description

2,8,13-Tris(acetyloxy)-3-[(acetyloxy)methyl]-10-(hydroxymethyl)-6,6,14-trimethyl-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]Hexadeca-3,10-dien-9-yl 2-methylbutanoate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 2,8,13-tris(acetyloxy)-3-[(acetyloxy)methyl]-10-(hydroxymethyl)-6,6,14-trimethyl-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadeca-3,10-dien-9-yl 2-methylbutanoate is found in Euphorbia bicompacta. 2,8,13-Tris(acetyloxy)-3-[(acetyloxy)methyl]-10-(hydroxymethyl)-6,6,14-trimethyl-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]Hexadeca-3,10-dien-9-yl 2-methylbutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251509522D          

 45 48  0  0  0  0            999 V2000
    3.7606    5.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004251509522D          

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    3.6113    4.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4317    4.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263    3.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059    3.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    2.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842    1.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6478    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3000    2.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591    0.6853    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
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    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
    2.5645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210   -1.2375    0.0000 C   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
    0.3509   -0.2549    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
   -0.9590    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
    0.0960    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631    1.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660    2.8207    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
    1.8970    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6670    2.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026    3.5157    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 32 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 28 38  1  0  0  0  0
 39 37  1  4  0  0  0
 39 40  2  0  0  0  0
  8 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 15 43  1  0  0  0  0
 14 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0229050

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)OC1C(OC(C)=O)C2C(C=C(COC(C)=O)C(OC(C)=O)C34CC(C)C(OC(C)=O)C3(O4)C=C1CO)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H46O12/c1-10-16(2)30(39)44-26-23(14-34)13-33-28(42-20(6)37)17(3)12-32(33,45-33)29(43-21(7)38)22(15-40-18(4)35)11-24-25(31(24,8)9)27(26)41-19(5)36/h11,13,16-17,24-29,34H,10,12,14-15H2,1-9H3

> <INCHI_KEY>
FUYYSDXZMOYMKH-UHFFFAOYSA-N

> <FORMULA>
C33H46O12

> <MOLECULAR_WEIGHT>
634.719

> <EXACT_MASS>
634.298926921

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
66.64763378629661

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,8,13-tris(acetyloxy)-3-[(acetyloxy)methyl]-10-(hydroxymethyl)-6,6,14-trimethyl-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadeca-3,10-dien-9-yl 2-methylbutanoate

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
1.9353245006666646

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.066660379814142

> <JCHEM_PKA_STRONGEST_BASIC>
-2.769642749869294

> <JCHEM_POLAR_SURFACE_AREA>
164.26000000000002

> <JCHEM_REFRACTIVITY>
157.3639

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,8,13-tris(acetyloxy)-3-[(acetyloxy)methyl]-10-(hydroxymethyl)-6,6,14-trimethyl-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadeca-3,10-dien-9-yl 2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       7.020  10.461   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.115   9.215   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.741   7.808   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.273   7.647   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.836   6.563   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.304   6.724   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       6.462   5.156   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.557   3.910   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.033   2.445   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.250   3.388   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.676   2.805   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.893   3.748   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.884   1.279   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.787  -1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.121  -3.850   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.454  -4.620   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.787  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.453  -0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.453  -2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.120  -3.080   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.120  -4.620   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.786  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.120  -0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.655  -0.476   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.250   0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.790   0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.655   2.016   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.179   3.481   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.327   3.801   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.358   2.656   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.803   5.265   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.120   1.540   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.453   0.770   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.541   2.445   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.017   3.910   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.112   5.156   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.738   6.563   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       8.788   0.770   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      10.050   1.653   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   40                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   43                                                  
CONECT   15   14   16   43                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   17   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   29   37   38                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   28   38   39                                             
CONECT   38   37   28                                                       
CONECT   39   37   40                                                       
CONECT   40   39    8   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   15   14   44   45                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Value	Source
2,8,13-Tris(acetyloxy)-3-[(acetyloxy)methyl]-10-(hydroxymethyl)-6,6,14-trimethyl-16-oxatetracyclo[10.3.1.0,.0,]hexadeca-3,10-dien-9-yl 2-methylbutanoic acid	Generator
2,8,13-Tris(acetyloxy)-3-[(acetyloxy)methyl]-10-(hydroxymethyl)-6,6,14-trimethyl-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadeca-3,10-dien-9-yl 2-methylbutanoic acid	Generator

Chemical Formula

C₃₃H₄₆O₁₂

Average Mass

634.7190 Da

Monoisotopic Mass

634.29893 Da

IUPAC Name

2,8,13-tris(acetyloxy)-3-[(acetyloxy)methyl]-10-(hydroxymethyl)-6,6,14-trimethyl-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadeca-3,10-dien-9-yl 2-methylbutanoate

Traditional Name

2,8,13-tris(acetyloxy)-3-[(acetyloxy)methyl]-10-(hydroxymethyl)-6,6,14-trimethyl-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadeca-3,10-dien-9-yl 2-methylbutanoate

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)OC1C(OC(C)=O)C2C(C=C(COC(C)=O)C(OC(C)=O)C34CC(C)C(OC(C)=O)C3(O4)C=C1CO)C2(C)C

InChI Identifier

InChI=1S/C33H46O12/c1-10-16(2)30(39)44-26-23(14-34)13-33-28(42-20(6)37)17(3)12-32(33,45-33)29(43-21(7)38)22(15-40-18(4)35)11-24-25(31(24,8)9)27(26)41-19(5)36/h11,13,16-17,24-29,34H,10,12,14-15H2,1-9H3

InChI Key

FUYYSDXZMOYMKH-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 bicompacta	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
Lathyrane diterpenoid
Pentacarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Oxane
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Organic oxygen compound
Organooxygen compound
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.33	ALOGPS
logP	1.94	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	15.07	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	164.26 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	157.36 m³·mol⁻¹	ChemAxon
Polarizability	66.65 Å³	ChemAxon
Number of Rings	4	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

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

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PDB ID

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ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,8,13-tris(acetyloxy)-3-[(acetyloxy)methyl]-10-(hydroxymethyl)-6,6,14-trimethyl-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadeca-3,10-dien-9-yl 2-methylbutanoate (NP0229050)

MOL for NP0229050 (2,8,13-tris(acetyloxy)-3-[(acetyloxy)methyl]-10-(hydroxymethyl)-6,6,14-trimethyl-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadeca-3,10-dien-9-yl 2-methylbutanoate)

3D MOL for NP0229050 (2,8,13-tris(acetyloxy)-3-[(acetyloxy)methyl]-10-(hydroxymethyl)-6,6,14-trimethyl-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadeca-3,10-dien-9-yl 2-methylbutanoate)

3D SDF for NP0229050 (2,8,13-tris(acetyloxy)-3-[(acetyloxy)methyl]-10-(hydroxymethyl)-6,6,14-trimethyl-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadeca-3,10-dien-9-yl 2-methylbutanoate)

3D-SDF for NP0229050 (2,8,13-tris(acetyloxy)-3-[(acetyloxy)methyl]-10-(hydroxymethyl)-6,6,14-trimethyl-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadeca-3,10-dien-9-yl 2-methylbutanoate)

PDB for NP0229050 (2,8,13-tris(acetyloxy)-3-[(acetyloxy)methyl]-10-(hydroxymethyl)-6,6,14-trimethyl-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadeca-3,10-dien-9-yl 2-methylbutanoate)

3D PDB for NP0229050 (2,8,13-tris(acetyloxy)-3-[(acetyloxy)methyl]-10-(hydroxymethyl)-6,6,14-trimethyl-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadeca-3,10-dien-9-yl 2-methylbutanoate)

SMILES for NP0229050 (2,8,13-tris(acetyloxy)-3-[(acetyloxy)methyl]-10-(hydroxymethyl)-6,6,14-trimethyl-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadeca-3,10-dien-9-yl 2-methylbutanoate)

INCHI for NP0229050 (2,8,13-tris(acetyloxy)-3-[(acetyloxy)methyl]-10-(hydroxymethyl)-6,6,14-trimethyl-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadeca-3,10-dien-9-yl 2-methylbutanoate)

Structure for NP0229050 (2,8,13-tris(acetyloxy)-3-[(acetyloxy)methyl]-10-(hydroxymethyl)-6,6,14-trimethyl-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadeca-3,10-dien-9-yl 2-methylbutanoate)

3D Structure for NP0229050 (2,8,13-tris(acetyloxy)-3-[(acetyloxy)methyl]-10-(hydroxymethyl)-6,6,14-trimethyl-16-oxatetracyclo[10.3.1.0¹,¹².0⁵,⁷]hexadeca-3,10-dien-9-yl 2-methylbutanoate)