NP-MRD: Showing NP-Card for (5s)-3-{[(2s,6r)-6-[(7r)-7-hydroxy-7-[(2r,5r)-5-[(1r)-1-hydroxytridecyl]oxolan-2-yl]-2-oxoheptyl]oxan-2-yl]methyl}-5-methyl-5h-furan-2-one (NP0154697)

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Record Information

Version

2.0

Created at

2022-09-02 11:38:49 UTC

Updated at

2022-09-02 11:38:49 UTC

NP-MRD ID

NP0154697

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5s)-3-{[(2s,6r)-6-[(7r)-7-hydroxy-7-[(2r,5r)-5-[(1r)-1-hydroxytridecyl]oxolan-2-yl]-2-oxoheptyl]oxan-2-yl]methyl}-5-methyl-5h-furan-2-one

Description

(5S)-3-[6alpha-[(R)-2-Oxo-7-hydroxy-7-[(2R)-5alpha-[(R)-1-hydroxytridecyl]tetrahydrofuran-2beta-yl]heptyl]tetrahydro-2H-pyran-2alpha-ylmethyl]-5-methyl-2,5-dihydrofuran-2-one belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. (5s)-3-{[(2s,6r)-6-[(7r)-7-hydroxy-7-[(2r,5r)-5-[(1r)-1-hydroxytridecyl]oxolan-2-yl]-2-oxoheptyl]oxan-2-yl]methyl}-5-methyl-5h-furan-2-one is found in Annona montana. Based on a literature review very few articles have been published on (5S)-3-[6alpha-[(R)-2-Oxo-7-hydroxy-7-[(2R)-5alpha-[(R)-1-hydroxytridecyl]tetrahydrofuran-2beta-yl]heptyl]tetrahydro-2H-pyran-2alpha-ylmethyl]-5-methyl-2,5-dihydrofuran-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022213382D          

 42 44  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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 20 77  1  0
 21 78  1  0
 21 79  1  0
 22 80  1  0
 22 81  1  0
 23 82  1  0
 23 83  1  0
 24 84  1  0
 24 85  1  0
 27 86  1  0
 27 87  1  0
 28 88  1  6
 29 89  1  0
 29 90  1  0
 30 91  1  0
 30 92  1  0
 31 93  1  0
 31 94  1  0
 32 95  1  6
 33 96  1  0
 33 97  1  0
 35 98  1  0
 36 99  1  1
 37100  1  0
 37101  1  0
 37102  1  0
M  END


  Mrv1652309022213382D          

 42 44  0  0  1  0            999 V2000
  -10.5813  -11.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8668  -10.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1524  -11.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4379  -10.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7234  -11.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0090  -10.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2945  -11.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5800  -10.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8655  -11.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1511  -10.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4366  -11.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221  -10.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077  -11.3077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0077  -12.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932  -10.8952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2070  -10.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -9.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125  -10.6177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8330  -10.7039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1686  -11.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3179  -10.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384  -10.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6233   -9.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438   -9.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287   -8.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5932   -8.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7492   -8.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2341   -8.2929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8986   -7.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3835   -6.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2040   -6.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5395   -7.7117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3600   -7.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6956   -8.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5025   -8.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5888   -9.5436    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3033   -9.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8351   -9.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   -9.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4626   -9.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546   -8.3791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395  -11.2308    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
  8  9  1  0  0  0  0
  9 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  6  0  0  0
 15 13  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  1  0  0  0
 19 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
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
 32 41  1  0  0  0  0
 28 41  1  0  0  0  0
 18 42  1  0  0  0  0
 15 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0154697

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H](O1)[C@H](O)CCCCC(=O)C[C@H]1CCC[C@@H](CC2=C[C@H](C)OC2=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C35H60O7/c1-3-4-5-6-7-8-9-10-11-12-19-31(37)33-21-22-34(42-33)32(38)20-14-13-16-28(36)25-30-18-15-17-29(41-30)24-27-23-26(2)40-35(27)39/h23,26,29-34,37-38H,3-22,24-25H2,1-2H3/t26-,29-,30+,31+,32+,33+,34+/m0/s1

> <INCHI_KEY>
ZWYPFAOMSUWVRZ-HDNXFVRQSA-N

> <FORMULA>
C35H60O7

> <MOLECULAR_WEIGHT>
592.858

> <EXACT_MASS>
592.433904272

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
72.57171868737925

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-3-{[(2S,6R)-6-[(7R)-7-hydroxy-7-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-2-oxoheptyl]oxan-2-yl]methyl}-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
6.37

> <JCHEM_LOGP>
7.844647944999999

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.99429855625963

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.31812753617768

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1486649832094162

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
166.32049999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-3-{[(2S,6R)-6-[(7R)-7-hydroxy-7-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-2-oxoheptyl]oxan-2-yl]methyl}-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0     -19.752 -21.108   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -18.418 -20.338   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -17.084 -21.108   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -15.751 -20.338   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.417 -21.108   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.083 -20.338   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.750 -21.108   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.416 -20.338   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.082 -21.108   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.749 -20.338   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.415 -21.108   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.081 -20.338   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.748 -21.108   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.748 -22.648   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.414 -20.338   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.253 -18.806   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.747 -18.486   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.023 -19.820   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.555 -19.981   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.181 -21.388   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.460 -18.735   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.992 -18.896   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.897 -17.650   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.428 -17.811   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.334 -16.565   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.707 -15.158   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.865 -16.726   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.770 -15.480   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.144 -14.073   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.049 -12.827   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.581 -12.988   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.207 -14.395   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.739 -14.556   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.365 -15.963   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.871 -16.283   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.032 -17.815   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.366 -18.585   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      14.626 -18.441   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      13.595 -17.297   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.064 -17.458   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      11.302 -15.641   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.007 -20.964   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   42                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   42                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   41                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   34   40                                                  
CONECT   40   39                                                            
CONECT   41   32   28                                                       
CONECT   42   18   15                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   88    0
END

View in JSmol

Synonyms

Value	Source
(5S)-3-[6a-[(R)-2-oxo-7-Hydroxy-7-[(2R)-5a-[(R)-1-hydroxytridecyl]tetrahydrofuran-2b-yl]heptyl]tetrahydro-2H-pyran-2a-ylmethyl]-5-methyl-2,5-dihydrofuran-2-one	Generator
(5S)-3-[6Α-[(R)-2-oxo-7-hydroxy-7-[(2R)-5α-[(R)-1-hydroxytridecyl]tetrahydrofuran-2β-yl]heptyl]tetrahydro-2H-pyran-2α-ylmethyl]-5-methyl-2,5-dihydrofuran-2-one	Generator

Chemical Formula

C₃₅H₆₀O₇

Average Mass

592.8580 Da

Monoisotopic Mass

592.43390 Da

IUPAC Name

(5S)-3-{[(2S,6R)-6-[(7R)-7-hydroxy-7-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-2-oxoheptyl]oxan-2-yl]methyl}-5-methyl-2,5-dihydrofuran-2-one

Traditional Name

(5S)-3-{[(2S,6R)-6-[(7R)-7-hydroxy-7-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-2-oxoheptyl]oxan-2-yl]methyl}-5-methyl-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H](O1)[C@H](O)CCCCC(=O)C[C@H]1CCC[C@@H](CC2=C[C@H](C)OC2=O)O1

InChI Identifier

InChI=1S/C35H60O7/c1-3-4-5-6-7-8-9-10-11-12-19-31(37)33-21-22-34(42-33)32(38)20-14-13-16-28(36)25-30-18-15-17-29(41-30)24-27-23-26(2)40-35(27)39/h23,26,29-34,37-38H,3-22,24-25H2,1-2H3/t26-,29-,30+,31+,32+,33+,34+/m0/s1

InChI Key

ZWYPFAOMSUWVRZ-HDNXFVRQSA-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
Annona montana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
2-furanone
Oxane
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Oxolane
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	ALOGPS
logP	7.84	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	13.32	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	166.32 m³·mol⁻¹	ChemAxon
Polarizability	72.57 Å³	ChemAxon
Number of Rings	3	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

102005051

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (5s)-3-{[(2s,6r)-6-[(7r)-7-hydroxy-7-[(2r,5r)-5-[(1r)-1-hydroxytridecyl]oxolan-2-yl]-2-oxoheptyl]oxan-2-yl]methyl}-5-methyl-5h-furan-2-one (NP0154697)

MOL for NP0154697 ((5s)-3-{[(2s,6r)-6-[(7r)-7-hydroxy-7-[(2r,5r)-5-[(1r)-1-hydroxytridecyl]oxolan-2-yl]-2-oxoheptyl]oxan-2-yl]methyl}-5-methyl-5h-furan-2-one)

3D MOL for NP0154697 ((5s)-3-{[(2s,6r)-6-[(7r)-7-hydroxy-7-[(2r,5r)-5-[(1r)-1-hydroxytridecyl]oxolan-2-yl]-2-oxoheptyl]oxan-2-yl]methyl}-5-methyl-5h-furan-2-one)

3D SDF for NP0154697 ((5s)-3-{[(2s,6r)-6-[(7r)-7-hydroxy-7-[(2r,5r)-5-[(1r)-1-hydroxytridecyl]oxolan-2-yl]-2-oxoheptyl]oxan-2-yl]methyl}-5-methyl-5h-furan-2-one)

3D-SDF for NP0154697 ((5s)-3-{[(2s,6r)-6-[(7r)-7-hydroxy-7-[(2r,5r)-5-[(1r)-1-hydroxytridecyl]oxolan-2-yl]-2-oxoheptyl]oxan-2-yl]methyl}-5-methyl-5h-furan-2-one)

PDB for NP0154697 ((5s)-3-{[(2s,6r)-6-[(7r)-7-hydroxy-7-[(2r,5r)-5-[(1r)-1-hydroxytridecyl]oxolan-2-yl]-2-oxoheptyl]oxan-2-yl]methyl}-5-methyl-5h-furan-2-one)

3D PDB for NP0154697 ((5s)-3-{[(2s,6r)-6-[(7r)-7-hydroxy-7-[(2r,5r)-5-[(1r)-1-hydroxytridecyl]oxolan-2-yl]-2-oxoheptyl]oxan-2-yl]methyl}-5-methyl-5h-furan-2-one)

SMILES for NP0154697 ((5s)-3-{[(2s,6r)-6-[(7r)-7-hydroxy-7-[(2r,5r)-5-[(1r)-1-hydroxytridecyl]oxolan-2-yl]-2-oxoheptyl]oxan-2-yl]methyl}-5-methyl-5h-furan-2-one)

INCHI for NP0154697 ((5s)-3-{[(2s,6r)-6-[(7r)-7-hydroxy-7-[(2r,5r)-5-[(1r)-1-hydroxytridecyl]oxolan-2-yl]-2-oxoheptyl]oxan-2-yl]methyl}-5-methyl-5h-furan-2-one)

Structure for NP0154697 ((5s)-3-{[(2s,6r)-6-[(7r)-7-hydroxy-7-[(2r,5r)-5-[(1r)-1-hydroxytridecyl]oxolan-2-yl]-2-oxoheptyl]oxan-2-yl]methyl}-5-methyl-5h-furan-2-one)

3D Structure for NP0154697 ((5s)-3-{[(2s,6r)-6-[(7r)-7-hydroxy-7-[(2r,5r)-5-[(1r)-1-hydroxytridecyl]oxolan-2-yl]-2-oxoheptyl]oxan-2-yl]methyl}-5-methyl-5h-furan-2-one)