NP-MRD: Showing NP-Card for 10-hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-decahydronaphtho[2,1-b]oxepin-3-yl 6-methylocta-2,4-dienoate (NP0263483)

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Record Information

Version

2.0

Created at

2022-09-08 06:40:41 UTC

Updated at

2022-09-08 06:40:41 UTC

NP-MRD ID

NP0263483

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-decahydronaphtho[2,1-b]oxepin-3-yl 6-methylocta-2,4-dienoate

Description

10-Hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxo-2H-pyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-tetradecahydronaphtho[2,1-b]oxepin-3-yl 6-methylocta-2,4-dienoate belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. 10-Hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxo-2H-pyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-tetradecahydronaphtho[2,1-b]oxepin-3-yl 6-methylocta-2,4-dienoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171512092D          

 43 46  0  0  0  0            999 V2000
    7.3113   -2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6388    0.8140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5937    2.4634    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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M  END

     RDKit          3D

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M  END


  Mrv1533004171512092D          

 43 46  0  0  0  0            999 V2000
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    6.5859   -2.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5633   -1.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   -1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8378   -1.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8153   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898    0.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0672    0.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3418    1.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    0.8140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192    2.0706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937    2.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250    1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303    2.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080    2.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621    2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2009    3.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    4.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443    4.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5515    3.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196    4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2732    3.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7051    4.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5298    4.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226    3.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907    2.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7473    3.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1792    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0039    4.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7863    4.9798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9617    5.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5688    5.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401    2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660    2.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200    2.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2342    2.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270    1.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905    2.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834    2.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130    3.8319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    3.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1632    3.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558    3.2299    0.0000 C   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
  5  3  1  4  0  0  0
  5  6  2  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 33  1  0  0  0  0
 22 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 15 39  1  0  0  0  0
 20 39  1  0  0  0  0
 17 40  1  0  0  0  0
 40 41  1  0  0  0  0
 12 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0263483

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C=CC=CC(=O)OC1CCC2(C)C(CCC3(C)C(CC4=C(O)C(C)=C(C)OC4=O)C(=C)C(O)CC23)OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H52O7/c1-10-21(2)13-11-12-14-31(38)42-29-15-18-36(9)28-20-27(37)23(4)26(19-25-32(39)22(3)24(5)41-33(25)40)35(28,8)17-16-30(36)43-34(29,6)7/h11-14,21,26-30,37,39H,4,10,15-20H2,1-3,5-9H3

> <INCHI_KEY>
GLJUDWCQRLSFDX-UHFFFAOYSA-N

> <FORMULA>
C36H52O7

> <MOLECULAR_WEIGHT>
596.805

> <EXACT_MASS>
596.371304014

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
68.9319464558832

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxo-2H-pyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-tetradecahydronaphtho[2,1-b]oxepin-3-yl 6-methylocta-2,4-dienoate

> <ALOGPS_LOGP>
6.50

> <JCHEM_LOGP>
6.8001819186666665

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.54731313296161

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.555375420253016

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2467265860765302

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
171.7323

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.27e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-decahydronaphtho[2,1-b]oxepin-3-yl 6-methylocta-2,4-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      13.648  -5.226   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.294  -4.492   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.251  -2.953   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.564  -2.147   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.897  -2.220   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.855  -0.680   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.501   0.053   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.459   1.592   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.105   2.326   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.792   1.519   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       8.063   3.865   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.708   4.598   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.460   3.696   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.977   4.110   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.375   5.528   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.543   4.232   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.108   6.882   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.302   8.194   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.763   8.152   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.029   6.798   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.223   8.110   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.510   6.755   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.316   8.068   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.856   8.026   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.589   6.671   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.783   5.359   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.128   6.629   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.934   7.941   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.474   7.899   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.201   9.296   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.662   9.338   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.929  10.692   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.862   5.275   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.243   5.401   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.464   4.462   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.437   4.089   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.170   2.735   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.102   4.131   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.836   5.485   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.624   7.153   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.781   6.137   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.771   7.316   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.318   6.029   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                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   41                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   39                                             
CONECT   16   15                                                            
CONECT   17   15   18   40                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   39                                             
CONECT   21   20                                                            
CONECT   22   20   23   34                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   33                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   24   32                                                  
CONECT   32   31                                                            
CONECT   33   27                                                            
CONECT   34   22   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   15   20                                                  
CONECT   40   17   41                                                       
CONECT   41   40   12   42   43                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Value	Source
10-Hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxo-2H-pyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-tetradecahydronaphtho[2,1-b]oxepin-3-yl 6-methylocta-2,4-dienoic acid	Generator

Chemical Formula

C₃₆H₅₂O₇

Average Mass

596.8050 Da

Monoisotopic Mass

596.37130 Da

IUPAC Name

10-hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxo-2H-pyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-tetradecahydronaphtho[2,1-b]oxepin-3-yl 6-methylocta-2,4-dienoate

Traditional Name

10-hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-decahydronaphtho[2,1-b]oxepin-3-yl 6-methylocta-2,4-dienoate

CAS Registry Number

Not Available

SMILES

CCC(C)C=CC=CC(=O)OC1CCC2(C)C(CCC3(C)C(CC4=C(O)C(C)=C(C)OC4=O)C(=C)C(O)CC23)OC1(C)C

InChI Identifier

InChI=1S/C36H52O7/c1-10-21(2)13-11-12-14-31(38)42-29-15-18-36(9)28-20-27(37)23(4)26(19-25-32(39)22(3)24(5)41-33(25)40)35(28,8)17-16-30(36)43-34(29,6)7/h11-14,21,26-30,37,39H,4,10,15-20H2,1-3,5-9H3

InChI Key

GLJUDWCQRLSFDX-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 oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Fatty acid ester
Oxepane
Pyranone
Pyran
Fatty acyl
Cyclic alcohol
Heteroaromatic compound
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous acid
Lactone
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
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	6.5	ALOGPS
logP	6.8	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	7.56	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	171.73 m³·mol⁻¹	ChemAxon
Polarizability	68.93 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

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

76168379

PDB ID

Not Available

ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 10-hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-decahydronaphtho[2,1-b]oxepin-3-yl 6-methylocta-2,4-dienoate (NP0263483)

MOL for NP0263483 (10-hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-decahydronaphtho[2,1-b]oxepin-3-yl 6-methylocta-2,4-dienoate)

3D MOL for NP0263483 (10-hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-decahydronaphtho[2,1-b]oxepin-3-yl 6-methylocta-2,4-dienoate)

3D SDF for NP0263483 (10-hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-decahydronaphtho[2,1-b]oxepin-3-yl 6-methylocta-2,4-dienoate)

3D-SDF for NP0263483 (10-hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-decahydronaphtho[2,1-b]oxepin-3-yl 6-methylocta-2,4-dienoate)

PDB for NP0263483 (10-hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-decahydronaphtho[2,1-b]oxepin-3-yl 6-methylocta-2,4-dienoate)

3D PDB for NP0263483 (10-hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-decahydronaphtho[2,1-b]oxepin-3-yl 6-methylocta-2,4-dienoate)

SMILES for NP0263483 (10-hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-decahydronaphtho[2,1-b]oxepin-3-yl 6-methylocta-2,4-dienoate)

INCHI for NP0263483 (10-hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-decahydronaphtho[2,1-b]oxepin-3-yl 6-methylocta-2,4-dienoate)

Structure for NP0263483 (10-hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-decahydronaphtho[2,1-b]oxepin-3-yl 6-methylocta-2,4-dienoate)

3D Structure for NP0263483 (10-hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-decahydronaphtho[2,1-b]oxepin-3-yl 6-methylocta-2,4-dienoate)