NP-MRD: Showing NP-Card for 6-[5-(acetyloxy)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-(formyloxy)-3-(furan-3-yl)-3a-methyl-2-[(2-methylbutanoyl)oxy]-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl 2-hydroxy-3-methylbutanoate (NP0311626)

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Record Information

Version

2.0

Created at

2022-09-11 07:44:42 UTC

Updated at

2022-09-11 07:44:42 UTC

NP-MRD ID

NP0311626

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[5-(acetyloxy)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-(formyloxy)-3-(furan-3-yl)-3a-methyl-2-[(2-methylbutanoyl)oxy]-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl 2-hydroxy-3-methylbutanoate

Description

4-[5-(Acetyloxy)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-3-(formyloxy)--(furan-3-yl)-1b-methyl--[(2-methylbutanoyl)oxy]-5-methylidene-octahydroindeno[1,7a-b]oxiren-2-yl 2-hydroxy-3-methylbutanoate belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. 6-[5-(acetyloxy)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-(formyloxy)-3-(furan-3-yl)-3a-methyl-2-[(2-methylbutanoyl)oxy]-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl 2-hydroxy-3-methylbutanoate is found in Dysoxylum lenticellatum. 4-[5-(Acetyloxy)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-3-(formyloxy)--(furan-3-yl)-1b-methyl--[(2-methylbutanoyl)oxy]-5-methylidene-octahydroindeno[1,7a-b]oxiren-2-yl 2-hydroxy-3-methylbutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181502362D          

 59 63  0  0  0  0            999 V2000
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   -1.3965    0.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647   -0.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6273   -1.4246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -1.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451   -0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5533    0.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898    0.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287    0.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5568    1.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058    0.5835    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  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
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  9 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
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 17 18  2  0  0  0  0
 15 19  1  0  0  0  0
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 21 22  2  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 19 28  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
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M  END

     RDKit          3D

115119  0  0  0  0  0  0  0  0999 V2000
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M  END


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M  END
> <DATABASE_ID>
NP0311626

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)OC1C2OC22C(=C)C(C(OC=O)C(OC(=O)C(O)C(C)C)C2(C)C1C1=COC=C1)C1(C)C(CC(=O)OC(C)(COC(C)=O)C1CC(=O)OC)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H56O17/c1-12-21(4)37(49)56-34-31(25-13-14-52-17-25)41(10)35(57-38(50)32(48)20(2)3)33(54-19-43)30(22(5)42(41)36(34)59-42)40(9)26(15-28(46)51-11)39(8,18-53-23(6)44)58-29(47)16-27(40)55-24(7)45/h13-14,17,19-21,26-27,30-36,48H,5,12,15-16,18H2,1-4,6-11H3

> <INCHI_KEY>
DGOPTIYZRWMIGG-UHFFFAOYSA-N

> <FORMULA>
C42H56O17

> <MOLECULAR_WEIGHT>
832.893

> <EXACT_MASS>
832.351750343

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
83.91608609515306

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[5-(acetyloxy)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-3-(formyloxy)--(furan-3-yl)-1b-methyl--[(2-methylbutanoyl)oxy]-5-methylidene-octahydroindeno[1,7a-b]oxiren-2-yl 2-hydroxy-3-methylbutanoate

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.135951948

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.488469177579422

> <JCHEM_PKA_STRONGEST_BASIC>
-2.861451469566271

> <JCHEM_POLAR_SURFACE_AREA>
229.99999999999994

> <JCHEM_REFRACTIVITY>
198.5788000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[5-(acetyloxy)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-3-(formyloxy)--(furan-3-yl)-1b-methyl--[(2-methylbutanoyl)oxy]-5-methylidene-hexahydroindeno[1,7a-b]oxiren-2-yl 2-hydroxy-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0      -6.493  -0.517   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.257   0.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.844  -0.212   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.607   0.706   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.667  -1.742   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.904  -2.659   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.254  -2.354   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.018  -1.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.033   0.103   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.728   1.613   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.427   0.594   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.039   2.007   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.198   1.089   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.569   2.183   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.487   0.946   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.017   1.122   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.934  -0.114   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.464   0.062   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.874  -0.467   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.792  -1.704   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.322  -1.527   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.648  -0.744   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.239  -2.764   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.627  -4.177   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.769  -2.588   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.382  -1.175   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.687  -3.825   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.344  -0.643   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.128  -1.969   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.452  -1.898   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.942  -3.358   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.411  -3.819   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.427  -5.359   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.967  -5.849   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.049  -4.612   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.182   3.596   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.423   2.685   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.668   3.879   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.945   5.238   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.557   6.651   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.550   7.816   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       3.044   7.054   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.285   6.142   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.799   5.860   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.897   7.555   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.980   8.792   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.592  10.205   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.675  11.442   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       6.122  10.381   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.346   4.603   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.759   3.991   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.996   4.909   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       6.820   6.439   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       8.409   4.296   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       9.646   5.214   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       0.756   2.637   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -0.775   2.806   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -1.686   1.565   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -1.394   4.216   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   30                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   11                                                       
CONECT   11   10    9   12   28                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   36                                                  
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   15   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   19   11   29   30                                             
CONECT   29   28                                                            
CONECT   30   28    8   31                                                  
CONECT   31   30   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   31                                                       
CONECT   36   14   37   38   50                                             
CONECT   37   36                                                            
CONECT   38   36   39   56                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   45   50                                             
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   43   36   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54                                                            
CONECT   56   38   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  126    0
END

View in JSmol

Synonyms

Value	Source
4-[5-(Acetyloxy)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-3-(formyloxy)--(furan-3-yl)-1b-methyl--[(2-methylbutanoyl)oxy]-5-methylidene-octahydroindeno[1,7a-b]oxiren-2-yl 2-hydroxy-3-methylbutanoic acid	Generator

Chemical Formula

C₄₂H₅₆O₁₇

Average Mass

832.8930 Da

Monoisotopic Mass

832.35175 Da

IUPAC Name

4-[5-(acetyloxy)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-3-(formyloxy)--(furan-3-yl)-1b-methyl--[(2-methylbutanoyl)oxy]-5-methylidene-octahydroindeno[1,7a-b]oxiren-2-yl 2-hydroxy-3-methylbutanoate

Traditional Name

4-[5-(acetyloxy)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-3-(formyloxy)--(furan-3-yl)-1b-methyl--[(2-methylbutanoyl)oxy]-5-methylidene-hexahydroindeno[1,7a-b]oxiren-2-yl 2-hydroxy-3-methylbutanoate

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)OC1C2OC22C(=C)C(C(OC=O)C(OC(=O)C(O)C(C)C)C2(C)C1C1=COC=C1)C1(C)C(CC(=O)OC(C)(COC(C)=O)C1CC(=O)OC)OC(C)=O

InChI Identifier

InChI=1S/C42H56O17/c1-12-21(4)37(49)56-34-31(25-13-14-52-17-25)41(10)35(57-38(50)32(48)20(2)3)33(54-19-43)30(22(5)42(41)36(34)59-42)40(9)26(15-28(46)51-11)39(8,18-53-23(6)44)58-29(47)16-27(40)55-24(7)45/h13-14,17,19-21,26-27,30-36,48H,5,12,15-16,18H2,1-4,6-11H3

InChI Key

DGOPTIYZRWMIGG-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
Dysoxylum lenticellatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Not Available

Direct Parent

Lactones

Alternative Parents

Substituents

Caprolactone
Fatty acid ester
Oxepane
Oxane
Fatty acyl
Furan
Heteroaromatic compound
Methyl ester
Carboxylic acid ester
Lactone
Secondary alcohol
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organooxygen compound
Organic oxygen compound
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	3.4	ALOGPS
logP	3.14	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	12.49	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	230 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	198.58 m³·mol⁻¹	ChemAxon
Polarizability	83.92 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

85448592

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[5-(acetyloxy)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-(formyloxy)-3-(furan-3-yl)-3a-methyl-2-[(2-methylbutanoyl)oxy]-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl 2-hydroxy-3-methylbutanoate (NP0311626)

MOL for NP0311626 (6-[5-(acetyloxy)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-(formyloxy)-3-(furan-3-yl)-3a-methyl-2-[(2-methylbutanoyl)oxy]-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl 2-hydroxy-3-methylbutanoate)

3D MOL for NP0311626 (6-[5-(acetyloxy)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-(formyloxy)-3-(furan-3-yl)-3a-methyl-2-[(2-methylbutanoyl)oxy]-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl 2-hydroxy-3-methylbutanoate)

3D SDF for NP0311626 (6-[5-(acetyloxy)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-(formyloxy)-3-(furan-3-yl)-3a-methyl-2-[(2-methylbutanoyl)oxy]-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl 2-hydroxy-3-methylbutanoate)

3D-SDF for NP0311626 (6-[5-(acetyloxy)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-(formyloxy)-3-(furan-3-yl)-3a-methyl-2-[(2-methylbutanoyl)oxy]-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl 2-hydroxy-3-methylbutanoate)

PDB for NP0311626 (6-[5-(acetyloxy)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-(formyloxy)-3-(furan-3-yl)-3a-methyl-2-[(2-methylbutanoyl)oxy]-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl 2-hydroxy-3-methylbutanoate)

3D PDB for NP0311626 (6-[5-(acetyloxy)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-(formyloxy)-3-(furan-3-yl)-3a-methyl-2-[(2-methylbutanoyl)oxy]-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl 2-hydroxy-3-methylbutanoate)

SMILES for NP0311626 (6-[5-(acetyloxy)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-(formyloxy)-3-(furan-3-yl)-3a-methyl-2-[(2-methylbutanoyl)oxy]-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl 2-hydroxy-3-methylbutanoate)

INCHI for NP0311626 (6-[5-(acetyloxy)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-(formyloxy)-3-(furan-3-yl)-3a-methyl-2-[(2-methylbutanoyl)oxy]-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl 2-hydroxy-3-methylbutanoate)

Structure for NP0311626 (6-[5-(acetyloxy)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-(formyloxy)-3-(furan-3-yl)-3a-methyl-2-[(2-methylbutanoyl)oxy]-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl 2-hydroxy-3-methylbutanoate)

3D Structure for NP0311626 (6-[5-(acetyloxy)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-(formyloxy)-3-(furan-3-yl)-3a-methyl-2-[(2-methylbutanoyl)oxy]-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl 2-hydroxy-3-methylbutanoate)