NP-MRD: Showing NP-Card for 3,8,22-tris(acetyloxy)-19-[1-(acetyloxy)-2-methoxy-2-oxoethyl]-5-(furan-3-yl)-2,16-dihydroxy-12,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.1⁴,⁹.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]tricosan-15-yl 2-methylpropanoate (NP0290723)

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Record Information

Version

2.0

Created at

2022-09-09 21:32:39 UTC

Updated at

2022-09-09 21:32:39 UTC

NP-MRD ID

NP0290723

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,8,22-tris(acetyloxy)-19-[1-(acetyloxy)-2-methoxy-2-oxoethyl]-5-(furan-3-yl)-2,16-dihydroxy-12,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.1⁴,⁹.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]tricosan-15-yl 2-methylpropanoate

Description

3,8,22-Tris(acetyloxy)-19-[1-(acetyloxy)-2-methoxy-2-oxoethyl]-5-(furan-3-yl)-2,16-dihydroxy-12,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.1⁴,⁹.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]Tricosan-15-yl 2-methylpropanoate belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. 3,8,22-tris(acetyloxy)-19-[1-(acetyloxy)-2-methoxy-2-oxoethyl]-5-(furan-3-yl)-2,16-dihydroxy-12,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.1⁴,⁹.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]tricosan-15-yl 2-methylpropanoate is found in Chukrasia tabularis. 3,8,22-Tris(acetyloxy)-19-[1-(acetyloxy)-2-methoxy-2-oxoethyl]-5-(furan-3-yl)-2,16-dihydroxy-12,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.1⁴,⁹.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]Tricosan-15-yl 2-methylpropanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251510092D          

 61 69  0  0  0  0            999 V2000
   -2.4720    0.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6486    1.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5588   -0.3765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687    0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0018    1.1532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4584    1.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818    1.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2030   -1.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225   -1.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421   -1.6662    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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 18 19  1  0  0  0  0
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M  END

     RDKit          3D

109117  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004251510092D          

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M  END
> <DATABASE_ID>
NP0290723

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(OC(C)=O)C1C2(C)CC3(O)C1(C)C14OC5(C)OC(C3(OC(=O)C(C)C)C2OC(C)=O)C1(O5)C12CC1(C(OC(C)=O)C4O)C(OC(=O)C2OC(C)=O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H48O20/c1-16(2)28(47)58-39-31(56-20(6)45)33(7)14-38(39,50)34(8,23(33)22(29(48)51-10)53-17(3)42)40-24(46)26(54-18(4)43)36-15-37(36,41(40)32(39)59-35(9,60-40)61-41)27(55-19(5)44)30(49)57-25(36)21-11-12-52-13-21/h11-13,16,22-27,31-32,46,50H,14-15H2,1-10H3

> <INCHI_KEY>
WBJPQNKIGXGLGC-UHFFFAOYSA-N

> <FORMULA>
C41H48O20

> <MOLECULAR_WEIGHT>
860.815

> <EXACT_MASS>
860.273893946

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
82.449086969568

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,8,22-tris(acetyloxy)-19-[1-(acetyloxy)-2-methoxy-2-oxoethyl]-5-(furan-3-yl)-2,16-dihydroxy-12,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.1⁴,⁹.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]tricosan-15-yl 2-methylpropanoate

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
0.3884122516666666

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.27187875559574

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.65000412642934

> <JCHEM_PKA_STRONGEST_BASIC>
-2.862415875962653

> <JCHEM_POLAR_SURFACE_AREA>
265.38999999999993

> <JCHEM_REFRACTIVITY>
189.8138

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,8,22-tris(acetyloxy)-19-[1-(acetyloxy)-2-methoxy-2-oxoethyl]-5-(furan-3-yl)-2,16-dihydroxy-12,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.1⁴,⁹.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]tricosan-15-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -4.614   1.863   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.077   1.959   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.225   0.677   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.910  -0.703   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.688   0.773   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.003   2.153   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.856   3.435   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.393   3.339   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.171   4.815   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.164  -0.509   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.379  -2.068   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.909  -2.246   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.079  -3.110   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.496  -2.120   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.221  -1.256   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.774  -0.610   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.566   0.916   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.490  -0.015   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.127   0.427   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.406  -1.200   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.931  -0.987   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.566  -2.697   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.068  -2.735   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.343  -3.224   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.803  -4.693   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.761  -5.827   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.228  -5.972   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.222  -7.296   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.725  -7.632   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.179  -8.430   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.714  -3.784   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.207  -5.238   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.306  -5.526   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.814  -6.979   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.312  -4.359   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.179  -1.228   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.721  -0.296   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.582  -1.457   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.105  -1.684   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.540  -0.251   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.971   1.413   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.876   2.660   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.249   4.066   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.717   4.227   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.154   5.313   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.322   1.437   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.560   2.775   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       8.063  -0.478   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.628  -1.911   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       7.670  -3.116   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.235  -4.549   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.147  -2.889   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       5.189  -4.095   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       5.754  -5.527   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       7.277  -5.754   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       4.796  -6.733   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.022   0.728   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       8.609   2.211   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       9.893   3.062   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      11.099   2.104   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      10.560   0.661   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   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5   11   16                                                  
CONECT   11   10   12   13   31                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16   24                                             
CONECT   15   14                                                            
CONECT   16   14   10   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19   36   46                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   22   37                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   36                                                  
CONECT   24   23   14   25   31                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   24   11   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   23   18   37   38                                             
CONECT   37   36   20                                                       
CONECT   38   36   39   40   52                                             
CONECT   39   38   40                                                       
CONECT   40   39   38   41   48                                             
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   41   18   47                                                  
CONECT   47   46                                                            
CONECT   48   40   49   57                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   38   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   48   58   61                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   57                                                       
MASTER        0    0    0    0    0    0    0    0   61    0  138    0
END

View in JSmol

Synonyms

Value	Source
3,8,22-Tris(acetyloxy)-19-[1-(acetyloxy)-2-methoxy-2-oxoethyl]-5-(furan-3-yl)-2,16-dihydroxy-12,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.1,.1,.0,.0,.0,.0,]tricosan-15-yl 2-methylpropanoic acid	Generator
3,8,22-Tris(acetyloxy)-19-[1-(acetyloxy)-2-methoxy-2-oxoethyl]-5-(furan-3-yl)-2,16-dihydroxy-12,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.1⁴,⁹.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]tricosan-15-yl 2-methylpropanoic acid	Generator

Chemical Formula

C₄₁H₄₈O₂₀

Average Mass

860.8150 Da

Monoisotopic Mass

860.27389 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C(OC(C)=O)C1C2(C)CC3(O)C1(C)C14OC5(C)OC(C3(OC(=O)C(C)C)C2OC(C)=O)C1(O5)C12CC1(C(OC(C)=O)C4O)C(OC(=O)C2OC(C)=O)C1=COC=C1

InChI Identifier

InChI=1S/C41H48O20/c1-16(2)28(47)58-39-31(56-20(6)45)33(7)14-38(39,50)34(8,23(33)22(29(48)51-10)53-17(3)42)40-24(46)26(54-18(4)43)36-15-37(36,41(40)32(39)59-35(9,60-40)61-41)27(55-19(5)44)30(49)57-25(36)21-11-12-52-13-21/h11-13,16,22-27,31-32,46,50H,14-15H2,1-10H3

InChI Key

WBJPQNKIGXGLGC-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
Chukrasia tabularis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
Mexicanolide
Prostaglandin skeleton
Eicosanoid
Naphthopyran
Naphthalene
Caprolactone
Carboxylic acid orthoester
Delta valerolactone
Delta_valerolactone
Oxepane
Ortho ester
Meta-dioxane
Fatty acyl
Pyran
Oxane
Meta-dioxolane
Cyclic alcohol
Heteroaromatic compound
Furan
Methyl ester
Tertiary alcohol
Carboxylic acid ester
Lactone
Secondary alcohol
Orthocarboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
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	1.74	ALOGPS
logP	0.39	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	12.65	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	265.39 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	189.81 m³·mol⁻¹	ChemAxon
Polarizability	82.45 Å³	ChemAxon
Number of Rings	9	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 3,8,22-tris(acetyloxy)-19-[1-(acetyloxy)-2-methoxy-2-oxoethyl]-5-(furan-3-yl)-2,16-dihydroxy-12,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.1⁴,⁹.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]tricosan-15-yl 2-methylpropanoate (NP0290723)

MOL for NP0290723 (3,8,22-tris(acetyloxy)-19-[1-(acetyloxy)-2-methoxy-2-oxoethyl]-5-(furan-3-yl)-2,16-dihydroxy-12,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.1⁴,⁹.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]tricosan-15-yl 2-methylpropanoate)

3D MOL for NP0290723 (3,8,22-tris(acetyloxy)-19-[1-(acetyloxy)-2-methoxy-2-oxoethyl]-5-(furan-3-yl)-2,16-dihydroxy-12,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.1⁴,⁹.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]tricosan-15-yl 2-methylpropanoate)

3D SDF for NP0290723 (3,8,22-tris(acetyloxy)-19-[1-(acetyloxy)-2-methoxy-2-oxoethyl]-5-(furan-3-yl)-2,16-dihydroxy-12,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.1⁴,⁹.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]tricosan-15-yl 2-methylpropanoate)

3D-SDF for NP0290723 (3,8,22-tris(acetyloxy)-19-[1-(acetyloxy)-2-methoxy-2-oxoethyl]-5-(furan-3-yl)-2,16-dihydroxy-12,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.1⁴,⁹.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]tricosan-15-yl 2-methylpropanoate)

PDB for NP0290723 (3,8,22-tris(acetyloxy)-19-[1-(acetyloxy)-2-methoxy-2-oxoethyl]-5-(furan-3-yl)-2,16-dihydroxy-12,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.1⁴,⁹.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]tricosan-15-yl 2-methylpropanoate)

3D PDB for NP0290723 (3,8,22-tris(acetyloxy)-19-[1-(acetyloxy)-2-methoxy-2-oxoethyl]-5-(furan-3-yl)-2,16-dihydroxy-12,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.1⁴,⁹.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]tricosan-15-yl 2-methylpropanoate)

SMILES for NP0290723 (3,8,22-tris(acetyloxy)-19-[1-(acetyloxy)-2-methoxy-2-oxoethyl]-5-(furan-3-yl)-2,16-dihydroxy-12,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.1⁴,⁹.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]tricosan-15-yl 2-methylpropanoate)

INCHI for NP0290723 (3,8,22-tris(acetyloxy)-19-[1-(acetyloxy)-2-methoxy-2-oxoethyl]-5-(furan-3-yl)-2,16-dihydroxy-12,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.1⁴,⁹.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]tricosan-15-yl 2-methylpropanoate)

Structure for NP0290723 (3,8,22-tris(acetyloxy)-19-[1-(acetyloxy)-2-methoxy-2-oxoethyl]-5-(furan-3-yl)-2,16-dihydroxy-12,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.1⁴,⁹.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]tricosan-15-yl 2-methylpropanoate)

3D Structure for NP0290723 (3,8,22-tris(acetyloxy)-19-[1-(acetyloxy)-2-methoxy-2-oxoethyl]-5-(furan-3-yl)-2,16-dihydroxy-12,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaoctacyclo[10.8.1.1⁴,⁹.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]tricosan-15-yl 2-methylpropanoate)