NP-MRD: Showing NP-Card for 3-(5-{4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl}-3,5-dimethyloxolan-2-yl)-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one (NP0321023)

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Record Information

Version

2.0

Created at

2022-09-11 23:00:24 UTC

Updated at

2022-09-11 23:00:24 UTC

NP-MRD ID

NP0321023

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(5-{4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl}-3,5-dimethyloxolan-2-yl)-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one

Description

Antibiotic X 14889D, also known as X 14889D, belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Antibiotic X 14889D is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241219372D          

 40 43  0  0  0  0            999 V2000
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   -0.1251   -0.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281   -0.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983   -0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529   -0.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930   -1.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   -1.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147   -1.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663   -2.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281    1.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820    1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1365    1.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4770    1.6339    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
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 39  1  0  0  0  0
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 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv0541 02241219372D          

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    0.2930   -1.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   -1.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147   -1.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663   -2.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281    1.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820    1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1365    1.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231    1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4770    1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826    1.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117    1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983    2.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529    1.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231    2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415    0.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117    0.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499    0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529    1.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068    0.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4770    1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015    2.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983    2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5445    2.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0422    1.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930    2.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2256    0.2941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880    0.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850   -0.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983    0.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281   -2.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147   -2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469   -1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850   -1.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015   -0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4717   -1.2980    0.0000 O   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
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 39  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0321023

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C1OC(C)(CC1C)C12OC(C)C(CC)(CC1C)O2)C(=O)C(C)C(O)C(C)C1OC(O)(CC)C(C)CC1C

> <INCHI_IDENTIFIER>
InChI=1S/C33H58O7/c1-12-25(27(35)22(8)26(34)23(9)28-18(4)15-20(6)32(36,14-3)39-28)29-19(5)16-30(11,38-29)33-21(7)17-31(13-2,40-33)24(10)37-33/h18-26,28-29,34,36H,12-17H2,1-11H3

> <INCHI_KEY>
HTVYQCLJTJPTPF-UHFFFAOYSA-N

> <FORMULA>
C33H58O7

> <MOLECULAR_WEIGHT>
566.8094

> <EXACT_MASS>
566.41825421

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
65.97934882485906

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(5-{4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl}-3,5-dimethyloxolan-2-yl)-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
7.119442707333333

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.454229698251407

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.864315385157711

> <JCHEM_PKA_STRONGEST_BASIC>
-3.037500561108776

> <JCHEM_POLAR_SURFACE_AREA>
94.45

> <JCHEM_REFRACTIVITY>
155.09920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(5-{4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl}-3,5-dimethyloxolan-2-yl)-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.485  -0.546   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.234  -1.172   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.172  -0.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.424  -1.641   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.832  -1.172   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.547  -3.362   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.703  -2.736   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.267  -2.736   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.737  -4.144   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.172   2.580   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.580   2.894   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.988   2.268   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.083   3.362   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.490   3.050   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.581   2.424   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.329   2.894   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.424   4.145   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.832   3.519   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.083   4.457   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.077   0.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.329   1.173   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.893   0.703   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.832   1.955   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.239   1.329   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.490   2.111   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.363   5.552   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.424   4.457   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.016   4.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.079   3.519   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.547   4.927   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.021   0.549   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.458   0.860   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.519  -0.234   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.424   0.860   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.172  -5.552   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.267  -4.457   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.954  -3.050   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.519  -3.362   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.363  -1.641   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.614  -2.423   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   37                                                  
CONECT    5    4                                                            
CONECT    6    7   37                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7    9   39                                                  
CONECT    9    8                                                            
CONECT   10   11   29                                                       
CONECT   11   10   12   27                                                  
CONECT   12   11   13   32                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   16   23                                                       
CONECT   16   15   17   21   29                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21   16   20   22                                                  
CONECT   22   21   23                                                       
CONECT   23   15   18   22   24                                             
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27   11   26   28                                                  
CONECT   28   27   29                                                       
CONECT   29   10   16   28   30                                             
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   12   31   33                                                  
CONECT   33   32   34   39                                                  
CONECT   34   33                                                            
CONECT   35   36                                                            
CONECT   36   35   37                                                       
CONECT   37    4    6   36   38                                             
CONECT   38   37                                                            
CONECT   39    8   33   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Value	Source
X 14889D	HMDB

Chemical Formula

C₃₃H₅₈O₇

Average Mass

566.8094 Da

Monoisotopic Mass

566.41825 Da

IUPAC Name

3-(5-{4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl}-3,5-dimethyloxolan-2-yl)-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one

Traditional Name

3-(5-{4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl}-3,5-dimethyloxolan-2-yl)-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one

CAS Registry Number

Not Available

SMILES

CCC(C1OC(C)(CC1C)C12OC(C)C(CC)(CC1C)O2)C(=O)C(C)C(O)C(C)C1OC(O)(CC)C(C)CC1C

InChI Identifier

InChI=1S/C33H58O7/c1-12-25(27(35)22(8)26(34)23(9)28-18(4)15-20(6)32(36,14-3)39-28)29-19(5)16-30(11,38-29)33-21(7)17-31(13-2,40-33)24(10)37-33/h18-26,28-29,34,36H,12-17H2,1-11H3

InChI Key

HTVYQCLJTJPTPF-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

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
Oxane
Fatty acyl
Tetrahydrofuran
Meta-dioxolane
Hemiacetal
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Acetal
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	4.94	ALOGPS
logP	7.12	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	11.86	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.45 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	155.1 m³·mol⁻¹	ChemAxon
Polarizability	65.98 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

HMDB0033334

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB011361

KNApSAcK ID

C00016788

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

13491361

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(5-{4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl}-3,5-dimethyloxolan-2-yl)-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one (NP0321023)

MOL for NP0321023 (3-(5-{4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl}-3,5-dimethyloxolan-2-yl)-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one)

3D MOL for NP0321023 (3-(5-{4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl}-3,5-dimethyloxolan-2-yl)-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one)

3D SDF for NP0321023 (3-(5-{4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl}-3,5-dimethyloxolan-2-yl)-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one)

3D-SDF for NP0321023 (3-(5-{4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl}-3,5-dimethyloxolan-2-yl)-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one)

PDB for NP0321023 (3-(5-{4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl}-3,5-dimethyloxolan-2-yl)-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one)

3D PDB for NP0321023 (3-(5-{4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl}-3,5-dimethyloxolan-2-yl)-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one)

SMILES for NP0321023 (3-(5-{4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl}-3,5-dimethyloxolan-2-yl)-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one)

INCHI for NP0321023 (3-(5-{4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl}-3,5-dimethyloxolan-2-yl)-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one)

Structure for NP0321023 (3-(5-{4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl}-3,5-dimethyloxolan-2-yl)-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one)

3D Structure for NP0321023 (3-(5-{4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl}-3,5-dimethyloxolan-2-yl)-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one)