NP-MRD: Showing NP-Card for 6-ethyl-8',9'-dihydroxy-10'-(hydroxymethyl)-7'-methoxy-5,6',14',16'-tetramethyl-2',20'-dioxaspiro[oxane-2,21'-tricyclo[17.3.1.0⁴,⁹]tricosane]-5',10',12',16'-tetraen-3'-one (NP0271430)

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Record Information

Version

2.0

Created at

2022-09-08 17:43:17 UTC

Updated at

2022-09-08 17:43:17 UTC

NP-MRD ID

NP0271430

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-ethyl-8',9'-dihydroxy-10'-(hydroxymethyl)-7'-methoxy-5,6',14',16'-tetramethyl-2',20'-dioxaspiro[oxane-2,21'-tricyclo[17.3.1.0⁴,⁹]tricosane]-5',10',12',16'-tetraen-3'-one

Description

6-Ethyl-8',9'-dihydroxy-10'-(hydroxymethyl)-7'-methoxy-5,6',14',16'-tetramethyl-2',20'-dioxaspiro[oxane-2,21'-tricyclo[17.3.1.0⁴,⁹]Tricosane]-5',10',12',16'-tetraen-3'-one belongs to the class of organic compounds known as milbemycins. These are a group of macrolides with a structure containing a 16-membered lactone ring fused to a 1,7-dioxaspiroundecane ring system and to either a benzofuran (or hydrogenated derivative thereof). In some cases (e.G. Milbemycin E), the tetrahydrofuranyl ring is missing. Milbemycins can be o-glycosylated at C13 to form Avermectins. Milbemycins are produced by Streptomyces species. 6-ethyl-8',9'-dihydroxy-10'-(hydroxymethyl)-7'-methoxy-5,6',14',16'-tetramethyl-2',20'-dioxaspiro[oxane-2,21'-tricyclo[17.3.1.0⁴,⁹]tricosane]-5',10',12',16'-tetraen-3'-one is found in Streptomyces hygroscopicus. 6-Ethyl-8',9'-dihydroxy-10'-(hydroxymethyl)-7'-methoxy-5,6',14',16'-tetramethyl-2',20'-dioxaspiro[oxane-2,21'-tricyclo[17.3.1.0⁴,⁹]Tricosane]-5',10',12',16'-tetraen-3'-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261502492D          

 41 44  0  0  0  0            999 V2000
   10.7607   -2.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5228   -1.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1665   -2.1800    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
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M  END

     RDKit          3D

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M  END


  Mrv1533004261502492D          

 41 44  0  0  0  0            999 V2000
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   10.0826   -2.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6584   -2.8847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9125   -2.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8447   -1.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5228   -1.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2688   -1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9469   -1.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1665   -2.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4884   -2.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5562   -3.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3022   -3.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3700   -4.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6918   -5.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9459   -4.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8781   -3.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2677   -5.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5218   -4.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4539   -4.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8436   -5.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977   -4.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298   -4.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080   -3.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9620   -3.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2839   -3.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402   -2.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154   -2.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942   -2.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161   -3.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264   -1.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0804   -1.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126   -0.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045   -1.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2505   -1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3183   -2.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0643   -2.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1321   -3.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7424   -2.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367   -0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9803   -3.3545    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 19  1  4  0  0  0
 21 22  2  0  0  0  0
 23 22  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 11 39  1  0  0  0  0
 34 40  1  0  0  0  0
 13 41  1  0  0  0  0
  5 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0271430

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1OC2(CCC1C)CC1CC(CC=C(C)CC(C)C=CC=C(CO)C3(O)C(O)C(OC)C(C)=CC3C(=O)O1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C33H50O8/c1-7-28-22(4)13-14-32(41-28)18-26-17-25(40-32)12-11-21(3)15-20(2)9-8-10-24(19-34)33(37)27(31(36)39-26)16-23(5)29(38-6)30(33)35/h8-11,16,20,22,25-30,34-35,37H,7,12-15,17-19H2,1-6H3

> <INCHI_KEY>
KVTJTRFAAHQVBH-UHFFFAOYSA-N

> <FORMULA>
C33H50O8

> <MOLECULAR_WEIGHT>
574.755

> <EXACT_MASS>
574.35056857

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
64.7627458985562

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-ethyl-8',9'-dihydroxy-10'-(hydroxymethyl)-7'-methoxy-5,6',14',16'-tetramethyl-2',20'-dioxaspiro[oxane-2,21'-tricyclo[17.3.1.0⁴,⁹]tricosane]-5',10',12',16'-tetraen-3'-one

> <ALOGPS_LOGP>
5.16

> <JCHEM_LOGP>
4.010806657333331

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.821815754001861

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.425842762763196

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7726598896912362

> <JCHEM_POLAR_SURFACE_AREA>
114.68

> <JCHEM_REFRACTIVITY>
159.85760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-ethyl-8',9'-dihydroxy-10'-(hydroxymethyl)-7'-methoxy-5,6',14',16'-tetramethyl-2',20'-dioxaspiro[oxane-2,21'-tricyclo[17.3.1.0⁴,⁹]tricosane]-5',10',12',16'-tetraen-3'-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      20.087  -4.289   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.821  -5.166   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.428  -4.508   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      16.162  -5.385   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      14.770  -4.727   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.643  -3.192   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.909  -2.315   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.302  -2.973   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.568  -2.096   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.378  -4.069   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.112  -4.946   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.238  -6.481   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.631  -7.139   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.757  -8.674   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.491  -9.551   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.099  -8.893   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.972  -7.358   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.833  -9.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.441  -9.112   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.314  -7.577   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.175  -9.989   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.782  -9.331   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.656  -7.797   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.922  -6.920   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.529  -6.262   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.263  -7.139   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.795  -5.385   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.255  -5.350   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.403  -4.727   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.137  -5.604   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.276  -3.192   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.883  -2.534   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.757  -1.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.542  -2.315   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.934  -2.973   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.061  -4.508   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.453  -5.166   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.580  -6.700   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      10.719  -4.289   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.415  -0.780   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      14.897  -6.262   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10   41                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12   39                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   41                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   29   36                                             
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   27   37                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   11                                                       
CONECT   40   34                                                            
CONECT   41   13    5                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₀O₈

Average Mass

574.7550 Da

Monoisotopic Mass

574.35057 Da

IUPAC Name

6-ethyl-8',9'-dihydroxy-10'-(hydroxymethyl)-7'-methoxy-5,6',14',16'-tetramethyl-2',20'-dioxaspiro[oxane-2,21'-tricyclo[17.3.1.0⁴,⁹]tricosane]-5',10',12',16'-tetraen-3'-one

Traditional Name

6-ethyl-8',9'-dihydroxy-10'-(hydroxymethyl)-7'-methoxy-5,6',14',16'-tetramethyl-2',20'-dioxaspiro[oxane-2,21'-tricyclo[17.3.1.0⁴,⁹]tricosane]-5',10',12',16'-tetraen-3'-one

CAS Registry Number

Not Available

SMILES

CCC1OC2(CCC1C)CC1CC(CC=C(C)CC(C)C=CC=C(CO)C3(O)C(O)C(OC)C(C)=CC3C(=O)O1)O2

InChI Identifier

InChI=1S/C33H50O8/c1-7-28-22(4)13-14-32(41-28)18-26-17-25(40-32)12-11-21(3)15-20(2)9-8-10-24(19-34)33(37)27(31(36)39-26)16-23(5)29(38-6)30(33)35/h8-11,16,20,22,25-30,34-35,37H,7,12-15,17-19H2,1-6H3

InChI Key

KVTJTRFAAHQVBH-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
Streptomyces hygroscopicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as milbemycins. These are a group of macrolides with a structure containing a 16-membered lactone ring fused to a 1,7-dioxaspiroundecane ring system and to either a benzofuran (or hydrogenated derivative thereof). In some cases (e.G. Milbemycin E), the tetrahydrofuranyl ring is missing. Milbemycins can be o-glycosylated at C13 to form Avermectins. Milbemycins are produced by Streptomyces species.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Milbemycins

Direct Parent

Milbemycins

Alternative Parents

Substituents

Milbemycin
Ketal
Oxane
Tertiary alcohol
Carboxylic acid ester
Lactone
Secondary alcohol
Acetal
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxygen compound
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.16	ALOGPS
logP	4.01	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.43	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	114.68 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	159.86 m³·mol⁻¹	ChemAxon
Polarizability	64.76 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

85285836

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-ethyl-8',9'-dihydroxy-10'-(hydroxymethyl)-7'-methoxy-5,6',14',16'-tetramethyl-2',20'-dioxaspiro[oxane-2,21'-tricyclo[17.3.1.0⁴,⁹]tricosane]-5',10',12',16'-tetraen-3'-one (NP0271430)

MOL for NP0271430 (6-ethyl-8',9'-dihydroxy-10'-(hydroxymethyl)-7'-methoxy-5,6',14',16'-tetramethyl-2',20'-dioxaspiro[oxane-2,21'-tricyclo[17.3.1.0⁴,⁹]tricosane]-5',10',12',16'-tetraen-3'-one)

3D MOL for NP0271430 (6-ethyl-8',9'-dihydroxy-10'-(hydroxymethyl)-7'-methoxy-5,6',14',16'-tetramethyl-2',20'-dioxaspiro[oxane-2,21'-tricyclo[17.3.1.0⁴,⁹]tricosane]-5',10',12',16'-tetraen-3'-one)

3D SDF for NP0271430 (6-ethyl-8',9'-dihydroxy-10'-(hydroxymethyl)-7'-methoxy-5,6',14',16'-tetramethyl-2',20'-dioxaspiro[oxane-2,21'-tricyclo[17.3.1.0⁴,⁹]tricosane]-5',10',12',16'-tetraen-3'-one)

3D-SDF for NP0271430 (6-ethyl-8',9'-dihydroxy-10'-(hydroxymethyl)-7'-methoxy-5,6',14',16'-tetramethyl-2',20'-dioxaspiro[oxane-2,21'-tricyclo[17.3.1.0⁴,⁹]tricosane]-5',10',12',16'-tetraen-3'-one)

PDB for NP0271430 (6-ethyl-8',9'-dihydroxy-10'-(hydroxymethyl)-7'-methoxy-5,6',14',16'-tetramethyl-2',20'-dioxaspiro[oxane-2,21'-tricyclo[17.3.1.0⁴,⁹]tricosane]-5',10',12',16'-tetraen-3'-one)

3D PDB for NP0271430 (6-ethyl-8',9'-dihydroxy-10'-(hydroxymethyl)-7'-methoxy-5,6',14',16'-tetramethyl-2',20'-dioxaspiro[oxane-2,21'-tricyclo[17.3.1.0⁴,⁹]tricosane]-5',10',12',16'-tetraen-3'-one)

SMILES for NP0271430 (6-ethyl-8',9'-dihydroxy-10'-(hydroxymethyl)-7'-methoxy-5,6',14',16'-tetramethyl-2',20'-dioxaspiro[oxane-2,21'-tricyclo[17.3.1.0⁴,⁹]tricosane]-5',10',12',16'-tetraen-3'-one)

INCHI for NP0271430 (6-ethyl-8',9'-dihydroxy-10'-(hydroxymethyl)-7'-methoxy-5,6',14',16'-tetramethyl-2',20'-dioxaspiro[oxane-2,21'-tricyclo[17.3.1.0⁴,⁹]tricosane]-5',10',12',16'-tetraen-3'-one)

Structure for NP0271430 (6-ethyl-8',9'-dihydroxy-10'-(hydroxymethyl)-7'-methoxy-5,6',14',16'-tetramethyl-2',20'-dioxaspiro[oxane-2,21'-tricyclo[17.3.1.0⁴,⁹]tricosane]-5',10',12',16'-tetraen-3'-one)

3D Structure for NP0271430 (6-ethyl-8',9'-dihydroxy-10'-(hydroxymethyl)-7'-methoxy-5,6',14',16'-tetramethyl-2',20'-dioxaspiro[oxane-2,21'-tricyclo[17.3.1.0⁴,⁹]tricosane]-5',10',12',16'-tetraen-3'-one)