NP-MRD: Showing NP-Card for (2r,3s,5r)-3-[(1r,2r,8r,10r,11r,15s,16s)-10-(acetyloxy)-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]octadeca-3,12-dien-15-yl]-5-[(2s)-3,3-dimethyloxiran-2-yl]oxolan-2-yl acetate (NP0172211)

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Record Information

Version

2.0

Created at

2022-09-03 09:03:55 UTC

Updated at

2022-09-03 09:03:56 UTC

NP-MRD ID

NP0172211

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s,5r)-3-[(1r,2r,8r,10r,11r,15s,16s)-10-(acetyloxy)-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]octadeca-3,12-dien-15-yl]-5-[(2s)-3,3-dimethyloxiran-2-yl]oxolan-2-yl acetate

Description

(1R,2R,8R,10R,11R,15S,16S)-15-[(2R,3S,5R)-2-(acetyloxy)-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]Octadeca-3,12-dien-10-yl acetate belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. Based on a literature review very few articles have been published on (1R,2R,8R,10R,11R,15S,16S)-15-[(2R,3S,5R)-2-(acetyloxy)-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]Octadeca-3,12-dien-10-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032211032D          

 42 47  0  0  1  0            999 V2000
   -2.9465   -2.0001    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
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 41 42  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309032211032D          

 42 47  0  0  1  0            999 V2000
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   -3.0678   -3.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7741   -2.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3024   -2.1402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5728   -1.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151   -0.8627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9313   -0.0379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3578    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330    0.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991    1.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776   -2.1239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0204   -2.7816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2190   -3.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578   -4.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156   -3.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452   -2.7654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4949   -2.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851   -2.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1953   -2.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656   -3.0765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2758   -3.2321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9480   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166   -2.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5367   -2.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185   -3.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8979   -2.7592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0239   -3.8492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241   -4.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059   -4.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833   -4.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462   -4.0116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0063   -4.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961   -4.4798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6563   -5.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266   -5.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368   -6.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3868   -6.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -3.7004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3859   -4.3243    0.0000 C   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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 36 41  1  0  0  0  0
 18 41  1  0  0  0  0
 23 41  1  0  0  0  0
 41 42  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0172211

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1O[C@H](C[C@H]1[C@@H]1CC=C2[C@@]1(C)CC[C@@H]1[C@@]3(C)C=CC(=O)OC(C)(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]21C)[C@@H]1OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C34H48O8/c1-18(35)38-26-17-25-30(3,4)41-27(37)13-15-33(25,8)24-12-14-32(7)21(10-11-23(32)34(24,26)9)20-16-22(28-31(5,6)42-28)40-29(20)39-19(2)36/h11,13,15,20-22,24-26,28-29H,10,12,14,16-17H2,1-9H3/t20-,21-,22+,24+,25-,26+,28-,29-,32-,33+,34-/m0/s1

> <INCHI_KEY>
XGTURGCXRFTNTO-MHORCBIASA-N

> <FORMULA>
C34H48O8

> <MOLECULAR_WEIGHT>
584.75

> <EXACT_MASS>
584.334918506

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
64.21366678957595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,5R)-3-[(1R,2R,8R,10R,11R,15S,16S)-10-(acetyloxy)-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.0^{2,8}.0^{12,16}]octadeca-3,12-dien-15-yl]-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-2-yl acetate

> <ALOGPS_LOGP>
5.95

> <JCHEM_LOGP>
4.693819007333332

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.995775752149138

> <JCHEM_POLAR_SURFACE_AREA>
100.66

> <JCHEM_REFRACTIVITY>
155.6937

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,5R)-3-[(1R,2R,8R,10R,11R,15S,16S)-10-(acetyloxy)-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.0^{2,8}.0^{12,16}]octadeca-3,12-dien-15-yl]-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.500  -3.733   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.846  -5.128   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.727  -6.391   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.312  -5.258   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.431  -3.995   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.936  -2.540   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.708  -1.610   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.738  -0.071   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.535   1.248   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.995   1.278   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.542   1.174   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.372   2.686   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.445  -2.491   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.892  -3.965   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.038  -5.192   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.409  -6.666   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.855  -7.547   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.082  -6.617   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.578  -5.162   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.924  -3.768   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.585  -3.998   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.098  -4.288   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.602  -5.743   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.115  -6.033   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.503  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.938  -4.732   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.468  -4.563   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.554  -5.655   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.009  -5.151   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.378  -7.185   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.072  -8.001   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.158  -9.093   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.249  -9.303   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.620  -7.488   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.612  -8.653   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.099  -8.362   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.092  -9.527   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.596 -10.982   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.109 -11.272   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.589 -12.146   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.595  -6.907   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.587  -8.072   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   10                                                       
CONECT   10    9    8   11   12                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    7   14                                                       
CONECT   14   13    5   15                                                  
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   41                                                  
CONECT   19   18   15   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   41                                                  
CONECT   24   23   25   26   34                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   24   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   18   23   42                                             
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,8R,10R,11R,15S,16S)-15-[(2R,3S,5R)-2-(Acetyloxy)-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.0,.0,]octadeca-3,12-dien-10-yl acetic acid	Generator

Chemical Formula

C₃₄H₄₈O₈

Average Mass

584.7500 Da

Monoisotopic Mass

584.33492 Da

IUPAC Name

(2R,3S,5R)-3-[(1R,2R,8R,10R,11R,15S,16S)-10-(acetyloxy)-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.0^{2,8}.0^{12,16}]octadeca-3,12-dien-15-yl]-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-2-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1O[C@H](C[C@H]1[C@@H]1CC=C2[C@@]1(C)CC[C@@H]1[C@@]3(C)C=CC(=O)OC(C)(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]21C)[C@@H]1OC1(C)C

InChI Identifier

InChI=1S/C34H48O8/c1-18(35)38-26-17-25-30(3,4)41-27(37)13-15-33(25,8)24-12-14-32(7)21(10-11-23(32)34(24,26)9)20-16-22(28-31(5,6)42-28)40-29(20)39-19(2)36/h11,13,15,20-22,24-26,28-29H,10,12,14,16-17H2,1-9H3/t20-,21-,22+,24+,25-,26+,28-,29-,32-,33+,34-/m0/s1

InChI Key

XGTURGCXRFTNTO-MHORCBIASA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
Tricarboxylic acid or derivatives
Tetrahydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Acetal
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	5.95	ALOGPS
logP	4.69	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	100.66 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	155.69 m³·mol⁻¹	ChemAxon
Polarizability	64.21 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

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PubChem Compound

163002687

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References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3s,5r)-3-[(1r,2r,8r,10r,11r,15s,16s)-10-(acetyloxy)-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]octadeca-3,12-dien-15-yl]-5-[(2s)-3,3-dimethyloxiran-2-yl]oxolan-2-yl acetate (NP0172211)

MOL for NP0172211 ((2r,3s,5r)-3-[(1r,2r,8r,10r,11r,15s,16s)-10-(acetyloxy)-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]octadeca-3,12-dien-15-yl]-5-[(2s)-3,3-dimethyloxiran-2-yl]oxolan-2-yl acetate)

3D MOL for NP0172211 ((2r,3s,5r)-3-[(1r,2r,8r,10r,11r,15s,16s)-10-(acetyloxy)-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]octadeca-3,12-dien-15-yl]-5-[(2s)-3,3-dimethyloxiran-2-yl]oxolan-2-yl acetate)

3D SDF for NP0172211 ((2r,3s,5r)-3-[(1r,2r,8r,10r,11r,15s,16s)-10-(acetyloxy)-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]octadeca-3,12-dien-15-yl]-5-[(2s)-3,3-dimethyloxiran-2-yl]oxolan-2-yl acetate)

3D-SDF for NP0172211 ((2r,3s,5r)-3-[(1r,2r,8r,10r,11r,15s,16s)-10-(acetyloxy)-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]octadeca-3,12-dien-15-yl]-5-[(2s)-3,3-dimethyloxiran-2-yl]oxolan-2-yl acetate)

PDB for NP0172211 ((2r,3s,5r)-3-[(1r,2r,8r,10r,11r,15s,16s)-10-(acetyloxy)-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]octadeca-3,12-dien-15-yl]-5-[(2s)-3,3-dimethyloxiran-2-yl]oxolan-2-yl acetate)

3D PDB for NP0172211 ((2r,3s,5r)-3-[(1r,2r,8r,10r,11r,15s,16s)-10-(acetyloxy)-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]octadeca-3,12-dien-15-yl]-5-[(2s)-3,3-dimethyloxiran-2-yl]oxolan-2-yl acetate)

SMILES for NP0172211 ((2r,3s,5r)-3-[(1r,2r,8r,10r,11r,15s,16s)-10-(acetyloxy)-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]octadeca-3,12-dien-15-yl]-5-[(2s)-3,3-dimethyloxiran-2-yl]oxolan-2-yl acetate)

INCHI for NP0172211 ((2r,3s,5r)-3-[(1r,2r,8r,10r,11r,15s,16s)-10-(acetyloxy)-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]octadeca-3,12-dien-15-yl]-5-[(2s)-3,3-dimethyloxiran-2-yl]oxolan-2-yl acetate)

Structure for NP0172211 ((2r,3s,5r)-3-[(1r,2r,8r,10r,11r,15s,16s)-10-(acetyloxy)-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]octadeca-3,12-dien-15-yl]-5-[(2s)-3,3-dimethyloxiran-2-yl]oxolan-2-yl acetate)

3D Structure for NP0172211 ((2r,3s,5r)-3-[(1r,2r,8r,10r,11r,15s,16s)-10-(acetyloxy)-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]octadeca-3,12-dien-15-yl]-5-[(2s)-3,3-dimethyloxiran-2-yl]oxolan-2-yl acetate)