NP-MRD: Showing NP-Card for 5-(acetyloxy)-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-4-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-2-carboxylate (NP0272600)

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Record Information

Version

2.0

Created at

2022-09-08 19:16:28 UTC

Updated at

2022-09-08 19:16:28 UTC

NP-MRD ID

NP0272600

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-(acetyloxy)-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-4-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-2-carboxylate

Description

5-(Acetyloxy)-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-4-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-7-yl furan-2-carboxylate belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene). 5-(Acetyloxy)-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-4-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-7-yl furan-2-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161513502D          

 44 48  0  0  0  0            999 V2000
    6.7875    2.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9858    2.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5925    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9047    2.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5591    0.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4034    0.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8602    0.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331   -0.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    0.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351    0.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391    1.2891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -0.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531    0.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353   -0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588   -0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 84 88  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004161513502D          

 44 48  0  0  0  0            999 V2000
    6.7875    2.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9858    2.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6531    0.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353   -0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588   -0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269   -1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845   -1.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053   -2.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934   -3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678   -4.1302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129   -4.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561   -4.8274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533   -5.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792   -5.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1306   -4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420   -0.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4320   -1.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838   -0.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4226   -1.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0416   -2.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9128   -2.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2174   -2.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -0.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487   -1.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5362   -2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858   -2.9214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395   -2.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474   -1.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4819   -2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3405   -2.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762   -3.0417    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
 10 12  1  0  0  0  0
 10 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
 15 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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 24 28  2  0  0  0  0
 20 29  1  0  0  0  0
 13 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 18 36  1  0  0  0  0
 13 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 40 44  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0272600

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)OC1CC(C)(O)C23OC(C)(C)C(CC(OC(=O)C4=CC=CO4)C2(C)C1OC(C)=O)C3OC(=O)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C32H40O12/c1-8-17(2)26(34)41-22-16-30(6,37)32-24(43-28(36)21-12-10-14-39-21)19(29(4,5)44-32)15-23(31(32,7)25(22)40-18(3)33)42-27(35)20-11-9-13-38-20/h9-14,17,19,22-25,37H,8,15-16H2,1-7H3

> <INCHI_KEY>
SLYPSUCTWQLKSZ-UHFFFAOYSA-N

> <FORMULA>
C32H40O12

> <MOLECULAR_WEIGHT>
616.66

> <EXACT_MASS>
616.251976728

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
62.880859496348776

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(acetyloxy)-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-4-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-2-carboxylate

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
3.8391994706666654

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.673605118315301

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7810132650525614

> <JCHEM_POLAR_SURFACE_AREA>
160.94

> <JCHEM_REFRACTIVITY>
150.19589999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(acetyloxy)-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-4-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      12.670   4.931   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.174   4.459   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.439   3.027   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.155   3.959   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.377   1.382   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.953   1.008   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       9.072   0.298   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.528  -0.443   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.832   0.943   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.292   1.038   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.878   2.578   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.366   2.406   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.358  -0.230   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.086   0.855   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.668   0.065   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.725   1.407   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.066  -0.146   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.976  -1.516   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.664  -2.977   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.264  -3.104   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.490  -4.998   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.348  -6.516   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.180  -7.710   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.317  -7.623   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.651  -9.011   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.766 -10.074   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.121  -9.342   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.844  -7.827   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.118  -1.701   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.406  -2.926   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.690  -1.749   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.256  -2.586   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.411  -3.861   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      11.037  -3.943   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.739  -5.444   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.242  -0.958   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.638  -2.368   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.868  -3.939   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.147  -5.453   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.567  -4.295   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.462  -3.223   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.900  -3.943   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.636  -5.460   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.889  -5.678   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    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   31                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14   29   36                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19   36                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   24                                                       
CONECT   29   20   13   30   31                                             
CONECT   30   29                                                            
CONECT   31   29    8   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   18   13   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   44                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   40                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Value	Source
5-(Acetyloxy)-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-4-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0,]dodecan-7-yl furan-2-carboxylic acid	Generator
5-(Acetyloxy)-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-4-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-2-carboxylic acid	Generator

Chemical Formula

C₃₂H₄₀O₁₂

Average Mass

616.6600 Da

Monoisotopic Mass

616.25198 Da

IUPAC Name

5-(acetyloxy)-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-4-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-2-carboxylate

Traditional Name

5-(acetyloxy)-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-4-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-2-carboxylate

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)OC1CC(C)(O)C23OC(C)(C)C(CC(OC(=O)C4=CC=CO4)C2(C)C1OC(C)=O)C3OC(=O)C1=CC=CO1

InChI Identifier

InChI=1S/C32H40O12/c1-8-17(2)26(34)41-22-16-30(6,37)32-24(43-28(36)21-12-10-14-39-21)19(29(4,5)44-32)15-23(31(32,7)25(22)40-18(3)33)42-27(35)20-11-9-13-38-20/h9-14,17,19,22-25,37H,8,15-16H2,1-7H3

InChI Key

SLYPSUCTWQLKSZ-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 agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Agarofurans

Alternative Parents

Substituents

Agarofuran
Tetracarboxylic acid or derivatives
Furoic acid ester
Furoic acid or derivatives
Fatty acid ester
Oxepane
Cyclitol or derivatives
Fatty acyl
Cyclic alcohol
Heteroaromatic compound
Furan
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Alcohol
Organooxygen compound
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	4.01	ALOGPS
logP	3.84	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	13.67	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	160.94 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	150.2 m³·mol⁻¹	ChemAxon
Polarizability	62.88 Å³	ChemAxon
Number of Rings	5	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-(acetyloxy)-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-4-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-2-carboxylate (NP0272600)

MOL for NP0272600 (5-(acetyloxy)-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-4-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-2-carboxylate)

3D MOL for NP0272600 (5-(acetyloxy)-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-4-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-2-carboxylate)

3D SDF for NP0272600 (5-(acetyloxy)-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-4-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-2-carboxylate)

3D-SDF for NP0272600 (5-(acetyloxy)-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-4-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-2-carboxylate)

PDB for NP0272600 (5-(acetyloxy)-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-4-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-2-carboxylate)

3D PDB for NP0272600 (5-(acetyloxy)-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-4-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-2-carboxylate)

SMILES for NP0272600 (5-(acetyloxy)-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-4-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-2-carboxylate)

INCHI for NP0272600 (5-(acetyloxy)-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-4-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-2-carboxylate)

Structure for NP0272600 (5-(acetyloxy)-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-4-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-2-carboxylate)

3D Structure for NP0272600 (5-(acetyloxy)-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-4-[(2-methylbutanoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-2-carboxylate)