NP-MRD: Showing NP-Card for (3r,5s,6s,7s)-3-[(2s,3s,5s)-5-[(3s,4s,6r)-3,4-diethyl-6-methyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl]-3,5-dimethyloxolan-2-yl]-7-[(2r,3s,4r,5r,6s)-5-ethyl-4,6-dihydroxy-3,6-dimethyloxan-2-yl]-6-hydroxy-5-methyloctan-4-one (NP0214363)

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Record Information

Version

2.0

Created at

2022-09-05 13:38:29 UTC

Updated at

2022-09-05 13:38:29 UTC

NP-MRD ID

NP0214363

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,5s,6s,7s)-3-[(2s,3s,5s)-5-[(3s,4s,6r)-3,4-diethyl-6-methyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl]-3,5-dimethyloxolan-2-yl]-7-[(2r,3s,4r,5r,6s)-5-ethyl-4,6-dihydroxy-3,6-dimethyloxan-2-yl]-6-hydroxy-5-methyloctan-4-one

Description

X 14873G belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Based on a literature review very few articles have been published on X 14873G.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052215382D          

 42 45  0  0  1  0            999 V2000
    0.1835   -4.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6170   -2.2921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.2247   -0.8876    0.0000 C   0  0  1  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  1  0  0  0
M  END

     RDKit          3D

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 30 84  1  0
 30 85  1  0
 31 86  1  1
 32 87  1  0
 33 88  1  1
 34 89  1  0
 34 90  1  0
 34 91  1  0
M  END


  Mrv1652309052215382D          

 42 45  0  0  1  0            999 V2000
    0.1835   -4.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372   -4.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0234   -3.7837    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7771   -3.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633   -2.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170   -2.2921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8719   -3.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2045   -1.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565   -0.9645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5850   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102   -1.3001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2247   -0.8876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2247   -0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391    0.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391   -1.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391   -2.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6536   -0.8876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6536   -0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3681   -1.3001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3681   -2.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0825   -0.8876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7970   -1.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0825   -0.0626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3681    0.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3681    1.1749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5556    1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0859    1.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0825    1.5874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0825    2.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3681    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7970    1.1749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5115    1.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7970    0.3499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5115   -0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4239   -2.1206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935   -3.1516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -3.2988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3977   -3.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652   -3.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422   -2.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959   -2.1427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2821   -1.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 23 21  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  6  0  0  0
 25 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  6  0  0  0
 11 35  1  0  0  0  0
  6 35  1  0  0  0  0
  5 36  1  0  0  0  0
 36 37  1  0  0  0  0
  3 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
  5 41  1  0  0  0  0
 41 42  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0214363

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H]([C@H]1O[C@@](C)(C[C@@H]1C)C12O[C@@H](CC)[C@](CC)(C[C@H]1C)O2)C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@H]1O[C@](C)(O)[C@H](CC)[C@H](O)[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C34H60O8/c1-12-23(27(36)20(7)26(35)21(8)30-22(9)28(37)24(13-2)32(11,38)41-30)29-18(5)16-31(10,40-29)34-19(6)17-33(15-4,42-34)25(14-3)39-34/h18-26,28-30,35,37-38H,12-17H2,1-11H3/t18-,19+,20-,21-,22-,23-,24+,25-,26+,28+,29-,30+,31-,32-,33-,34?/m0/s1

> <INCHI_KEY>
IVNOVETYABPCDY-DOFZAYOGSA-N

> <FORMULA>
C34H60O8

> <MOLECULAR_WEIGHT>
596.846

> <EXACT_MASS>
596.428818892

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
68.85645841475109

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,5S,6S,7S)-3-[(2S,3S,5S)-5-[(3S,4S,6R)-3,4-diethyl-6-methyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl]-3,5-dimethyloxolan-2-yl]-7-[(2R,3S,4R,5R,6S)-5-ethyl-4,6-dihydroxy-3,6-dimethyloxan-2-yl]-6-hydroxy-5-methyloctan-4-one

> <JCHEM_LOGP>
6.365577990333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.203834187591731

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.985403319364416

> <JCHEM_PKA_STRONGEST_BASIC>
-3.037526795586203

> <JCHEM_POLAR_SURFACE_AREA>
114.68000000000002

> <JCHEM_REFRACTIVITY>
160.96530000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5S,6S,7S)-3-[(2S,3S,5S)-5-[(3S,4S,6R)-3,4-diethyl-6-methyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl]-3,5-dimethyloxolan-2-yl]-7-[(2R,3S,4R,5R,6S)-5-ethyl-4,6-dihydroxy-3,6-dimethyloxan-2-yl]-6-hydroxy-5-methyloctan-4-one

> <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       0.342  -9.221   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.749  -8.594   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.910  -7.063   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.317  -6.437   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.478  -4.905   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.885  -4.279   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.361  -5.743   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.115  -2.945   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.145  -1.800   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.825  -0.294   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.552  -2.427   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.886  -1.657   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.886  -0.117   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.220   0.653   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.220  -2.427   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.220  -3.967   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.553  -1.657   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.553  -0.117   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.887  -2.427   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.887  -3.967   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      13.221  -1.657   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.554  -2.427   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.221  -0.117   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.887   0.653   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.887   2.193   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.370   1.926   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.360   3.640   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.221   2.963   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.221   4.503   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.887   5.273   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.554   2.193   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      15.888   2.963   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.554   0.653   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.888  -0.117   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.391  -3.958   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.228  -5.883   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.664  -6.158   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.742  -6.784   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.988  -5.879   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.825  -4.626   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.232  -4.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.393  -2.468   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   37                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   36   41                                             
CONECT    6    5    7    8   35                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   35                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   33                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   23   34                                                  
CONECT   34   33                                                            
CONECT   35   11    6                                                       
CONECT   36    5   37                                                       
CONECT   37   36    3   38   40                                             
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41                                                       
CONECT   41   40    5   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Value	Source
Antibiotic X 14873g	MeSH
Antibiotic X-14873g	MeSH

Chemical Formula

C₃₄H₆₀O₈

Average Mass

596.8460 Da

Monoisotopic Mass

596.42882 Da

IUPAC Name

(3R,5S,6S,7S)-3-[(2S,3S,5S)-5-[(3S,4S,6R)-3,4-diethyl-6-methyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl]-3,5-dimethyloxolan-2-yl]-7-[(2R,3S,4R,5R,6S)-5-ethyl-4,6-dihydroxy-3,6-dimethyloxan-2-yl]-6-hydroxy-5-methyloctan-4-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H]([C@H]1O[C@@](C)(C[C@@H]1C)C12O[C@@H](CC)[C@](CC)(C[C@H]1C)O2)C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@H]1O[C@](C)(O)[C@H](CC)[C@H](O)[C@@H]1C

InChI Identifier

InChI=1S/C34H60O8/c1-12-23(27(36)20(7)26(35)21(8)30-22(9)28(37)24(13-2)32(11,38)41-30)29-18(5)16-31(10,40-29)34-19(6)17-33(15-4,42-34)25(14-3)39-34/h18-26,28-30,35,37-38H,12-17H2,1-11H3/t18-,19+,20-,21-,22-,23-,24+,25-,26+,28+,29-,30+,31-,32-,33-,34?/m0/s1

InChI Key

IVNOVETYABPCDY-DOFZAYOGSA-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 sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Terpene glycoside
Fatty alcohol
Ketal
Beta-hydroxy ketone
Fatty acyl
Oxane
Meta-dioxolane
Oxolane
Hemiacetal
Ketone
Secondary alcohol
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Acetal
Ether
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Aldehyde
Alcohol
Organic oxide
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	6.37	ChemAxon
pKa (Strongest Acidic)	11.99	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	114.68 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	160.97 m³·mol⁻¹	ChemAxon
Polarizability	68.86 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

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

4590431

KEGG Compound ID

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BioCyc ID

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METLIN ID

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PubChem Compound

5490991

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References

General References

LOTUS database [Link]

Showing NP-Card for (3r,5s,6s,7s)-3-[(2s,3s,5s)-5-[(3s,4s,6r)-3,4-diethyl-6-methyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl]-3,5-dimethyloxolan-2-yl]-7-[(2r,3s,4r,5r,6s)-5-ethyl-4,6-dihydroxy-3,6-dimethyloxan-2-yl]-6-hydroxy-5-methyloctan-4-one (NP0214363)

MOL for NP0214363 ((3r,5s,6s,7s)-3-[(2s,3s,5s)-5-[(3s,4s,6r)-3,4-diethyl-6-methyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl]-3,5-dimethyloxolan-2-yl]-7-[(2r,3s,4r,5r,6s)-5-ethyl-4,6-dihydroxy-3,6-dimethyloxan-2-yl]-6-hydroxy-5-methyloctan-4-one)

3D MOL for NP0214363 ((3r,5s,6s,7s)-3-[(2s,3s,5s)-5-[(3s,4s,6r)-3,4-diethyl-6-methyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl]-3,5-dimethyloxolan-2-yl]-7-[(2r,3s,4r,5r,6s)-5-ethyl-4,6-dihydroxy-3,6-dimethyloxan-2-yl]-6-hydroxy-5-methyloctan-4-one)

3D SDF for NP0214363 ((3r,5s,6s,7s)-3-[(2s,3s,5s)-5-[(3s,4s,6r)-3,4-diethyl-6-methyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl]-3,5-dimethyloxolan-2-yl]-7-[(2r,3s,4r,5r,6s)-5-ethyl-4,6-dihydroxy-3,6-dimethyloxan-2-yl]-6-hydroxy-5-methyloctan-4-one)

3D-SDF for NP0214363 ((3r,5s,6s,7s)-3-[(2s,3s,5s)-5-[(3s,4s,6r)-3,4-diethyl-6-methyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl]-3,5-dimethyloxolan-2-yl]-7-[(2r,3s,4r,5r,6s)-5-ethyl-4,6-dihydroxy-3,6-dimethyloxan-2-yl]-6-hydroxy-5-methyloctan-4-one)

PDB for NP0214363 ((3r,5s,6s,7s)-3-[(2s,3s,5s)-5-[(3s,4s,6r)-3,4-diethyl-6-methyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl]-3,5-dimethyloxolan-2-yl]-7-[(2r,3s,4r,5r,6s)-5-ethyl-4,6-dihydroxy-3,6-dimethyloxan-2-yl]-6-hydroxy-5-methyloctan-4-one)

3D PDB for NP0214363 ((3r,5s,6s,7s)-3-[(2s,3s,5s)-5-[(3s,4s,6r)-3,4-diethyl-6-methyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl]-3,5-dimethyloxolan-2-yl]-7-[(2r,3s,4r,5r,6s)-5-ethyl-4,6-dihydroxy-3,6-dimethyloxan-2-yl]-6-hydroxy-5-methyloctan-4-one)

SMILES for NP0214363 ((3r,5s,6s,7s)-3-[(2s,3s,5s)-5-[(3s,4s,6r)-3,4-diethyl-6-methyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl]-3,5-dimethyloxolan-2-yl]-7-[(2r,3s,4r,5r,6s)-5-ethyl-4,6-dihydroxy-3,6-dimethyloxan-2-yl]-6-hydroxy-5-methyloctan-4-one)

INCHI for NP0214363 ((3r,5s,6s,7s)-3-[(2s,3s,5s)-5-[(3s,4s,6r)-3,4-diethyl-6-methyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl]-3,5-dimethyloxolan-2-yl]-7-[(2r,3s,4r,5r,6s)-5-ethyl-4,6-dihydroxy-3,6-dimethyloxan-2-yl]-6-hydroxy-5-methyloctan-4-one)

Structure for NP0214363 ((3r,5s,6s,7s)-3-[(2s,3s,5s)-5-[(3s,4s,6r)-3,4-diethyl-6-methyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl]-3,5-dimethyloxolan-2-yl]-7-[(2r,3s,4r,5r,6s)-5-ethyl-4,6-dihydroxy-3,6-dimethyloxan-2-yl]-6-hydroxy-5-methyloctan-4-one)

3D Structure for NP0214363 ((3r,5s,6s,7s)-3-[(2s,3s,5s)-5-[(3s,4s,6r)-3,4-diethyl-6-methyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl]-3,5-dimethyloxolan-2-yl]-7-[(2r,3s,4r,5r,6s)-5-ethyl-4,6-dihydroxy-3,6-dimethyloxan-2-yl]-6-hydroxy-5-methyloctan-4-one)