NP-MRD: Showing NP-Card for (1s,2r,4s,7s,8s,10s,11r,12r,17s,18r,19s)-18,19-bis(acetyloxy)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.0²,⁴.0²,⁸.0¹²,¹⁷]nonadec-13-en-10-yl acetate (NP0190903)

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Record Information

Version

2.0

Created at

2022-09-04 07:39:30 UTC

Updated at

2022-09-04 07:39:30 UTC

NP-MRD ID

NP0190903

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,4s,7s,8s,10s,11r,12r,17s,18r,19s)-18,19-bis(acetyloxy)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.0²,⁴.0²,⁸.0¹²,¹⁷]nonadec-13-en-10-yl acetate

Description

(1S,2R,4S,7R,8S,10S,11R,12R,17S,18R,19S)-18,19-bis(acetyloxy)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.0²,⁴.0²,⁸.0¹²,¹⁷]Nonadec-13-en-10-yl acetate 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. (1s,2r,4s,7s,8s,10s,11r,12r,17s,18r,19s)-18,19-bis(acetyloxy)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.0²,⁴.0²,⁸.0¹²,¹⁷]nonadec-13-en-10-yl acetate is found in Xylocarpus granatum. Based on a literature review very few articles have been published on (1S,2R,4S,7R,8S,10S,11R,12R,17S,18R,19S)-18,19-bis(acetyloxy)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.0²,⁴.0²,⁸.0¹²,¹⁷]Nonadec-13-en-10-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042209392D          

 43 48  0  0  1  0            999 V2000
    2.0647   -2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 43  1  0  0  0  0
 21 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309042209392D          

 43 48  0  0  1  0            999 V2000
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    0.1744   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463   -1.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1486   -2.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310   -2.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6150   -1.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.1921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7946    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.5684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3347    0.7243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2644    1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0647    2.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598    3.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    3.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1699    3.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    1.6598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6850    2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    3.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    2.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    3.8425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.0361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7651    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731    1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709    1.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154    0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.2566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4149   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.1007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 20 19  1  1  0  0  0
 18 20  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 33 28  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  1  0  0  0
 43 41  1  1  0  0  0
  5 43  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0190903

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1C[C@@]2(C)[C@@H](OC(=O)[C@H]3O[C@@]23[C@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3C(C)(C)C(=O)C=C[C@]3(C)[C@@H]12)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O11/c1-15(33)39-19-13-30(7)24(18-10-12-38-14-18)42-27(37)26-32(30,43-26)31(8)22(19)29(6)11-9-20(36)28(4,5)23(29)21(40-16(2)34)25(31)41-17(3)35/h9-12,14,19,21-26H,13H2,1-8H3/t19-,21+,22+,23+,24-,25+,26+,29+,30-,31-,32+/m0/s1

> <INCHI_KEY>
APNPMMWLODZXGC-HTOAOUFFSA-N

> <FORMULA>
C32H38O11

> <MOLECULAR_WEIGHT>
598.645

> <EXACT_MASS>
598.241412044

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
59.94766561898592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S,7R,8S,10S,11R,12R,17S,18R,19S)-18,19-bis(acetyloxy)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.0^{2,4}.0^{2,8}.0^{12,17}]nonadec-13-en-10-yl acetate

> <JCHEM_LOGP>
2.8765204596666654

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8700054280702334

> <JCHEM_POLAR_SURFACE_AREA>
147.94000000000003

> <JCHEM_REFRACTIVITY>
146.17300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,7R,8S,10S,11R,12R,17S,18R,19S)-18,19-bis(acetyloxy)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.0^{2,4}.0^{2,8}.0^{12,17}]nonadec-13-en-10-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       3.854  -4.178   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.366  -3.887   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.375  -5.051   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.870  -2.431   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.862  -1.267   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.350  -1.558   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.342  -0.394   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.838  -1.849   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.830  -0.685   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.326  -2.140   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.206  -3.403   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.277  -4.632   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.178  -4.128   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.148  -2.588   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.179   0.479   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.326   1.934   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.683   3.098   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.838   2.225   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.350   2.516   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.846   1.061   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.358   1.352   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.227   2.886   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.862   2.807   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.854   3.971   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.405   6.078   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.350   6.591   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.917   6.369   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.375   3.098   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.879   4.553   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.870   5.718   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.358   5.427   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.375   7.173   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.383   1.934   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.895   2.225   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.216   3.016   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.346   3.664   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.903   1.061   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      11.415   1.352   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.399  -0.394   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.887  -0.685   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.879   0.479   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.375  -0.976   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.366   0.188   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   43                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   20                                             
CONECT    8    7                                                            
CONECT    9    7   10   15                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15    9   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18   20                                                       
CONECT   20   19   18    7   21                                             
CONECT   21   20   22   23   43                                             
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34   41                                                  
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   33   42   43                                             
CONECT   42   41                                                            
CONECT   43   41    5   21                                                  
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Value	Source
(1S,2R,4S,7R,8S,10S,11R,12R,17S,18R,19S)-18,19-Bis(acetyloxy)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.0,.0,.0,]nonadec-13-en-10-yl acetic acid	Generator

Chemical Formula

C₃₂H₃₈O₁₁

Average Mass

598.6450 Da

Monoisotopic Mass

598.24141 Da

IUPAC Name

(1S,2R,4S,7R,8S,10S,11R,12R,17S,18R,19S)-18,19-bis(acetyloxy)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.0^{2,4}.0^{2,8}.0^{12,17}]nonadec-13-en-10-yl acetate

Traditional Name

(1S,2R,4S,7R,8S,10S,11R,12R,17S,18R,19S)-18,19-bis(acetyloxy)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.0^{2,4}.0^{2,8}.0^{12,17}]nonadec-13-en-10-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1C[C@@]2(C)[C@@H](OC(=O)[C@H]3O[C@@]23[C@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3C(C)(C)C(=O)C=C[C@]3(C)[C@@H]12)C1=COC=C1

InChI Identifier

InChI=1S/C32H38O11/c1-15(33)39-19-13-30(7)24(18-10-12-38-14-18)42-27(37)26-32(30,43-26)31(8)22(19)29(6)11-9-20(36)28(4,5)23(29)21(40-16(2)34)25(31)41-17(3)35/h9-12,14,19,21-26H,13H2,1-8H3/t19-,21+,22+,23+,24-,25+,26+,29+,30-,31-,32+/m0/s1

InChI Key

APNPMMWLODZXGC-HTOAOUFFSA-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
Xylocarpus granatum	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
Naphthopyran
Tetracarboxylic acid or derivatives
Naphthalene
1,4-dioxepane
Delta valerolactone
Dioxepane
Delta_valerolactone
Cyclohexenone
Pyran
Oxane
Heteroaromatic compound
Furan
Carboxylic acid ester
Lactone
Ketone
Cyclic ketone
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Oxirane
Dialkyl ether
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
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	2.88	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	147.94 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	146.17 m³·mol⁻¹	ChemAxon
Polarizability	59.95 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

163014160

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,4s,7s,8s,10s,11r,12r,17s,18r,19s)-18,19-bis(acetyloxy)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.0²,⁴.0²,⁸.0¹²,¹⁷]nonadec-13-en-10-yl acetate (NP0190903)

MOL for NP0190903 ((1s,2r,4s,7s,8s,10s,11r,12r,17s,18r,19s)-18,19-bis(acetyloxy)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.0²,⁴.0²,⁸.0¹²,¹⁷]nonadec-13-en-10-yl acetate)

3D MOL for NP0190903 ((1s,2r,4s,7s,8s,10s,11r,12r,17s,18r,19s)-18,19-bis(acetyloxy)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.0²,⁴.0²,⁸.0¹²,¹⁷]nonadec-13-en-10-yl acetate)

3D SDF for NP0190903 ((1s,2r,4s,7s,8s,10s,11r,12r,17s,18r,19s)-18,19-bis(acetyloxy)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.0²,⁴.0²,⁸.0¹²,¹⁷]nonadec-13-en-10-yl acetate)

3D-SDF for NP0190903 ((1s,2r,4s,7s,8s,10s,11r,12r,17s,18r,19s)-18,19-bis(acetyloxy)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.0²,⁴.0²,⁸.0¹²,¹⁷]nonadec-13-en-10-yl acetate)

PDB for NP0190903 ((1s,2r,4s,7s,8s,10s,11r,12r,17s,18r,19s)-18,19-bis(acetyloxy)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.0²,⁴.0²,⁸.0¹²,¹⁷]nonadec-13-en-10-yl acetate)

3D PDB for NP0190903 ((1s,2r,4s,7s,8s,10s,11r,12r,17s,18r,19s)-18,19-bis(acetyloxy)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.0²,⁴.0²,⁸.0¹²,¹⁷]nonadec-13-en-10-yl acetate)

SMILES for NP0190903 ((1s,2r,4s,7s,8s,10s,11r,12r,17s,18r,19s)-18,19-bis(acetyloxy)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.0²,⁴.0²,⁸.0¹²,¹⁷]nonadec-13-en-10-yl acetate)

INCHI for NP0190903 ((1s,2r,4s,7s,8s,10s,11r,12r,17s,18r,19s)-18,19-bis(acetyloxy)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.0²,⁴.0²,⁸.0¹²,¹⁷]nonadec-13-en-10-yl acetate)

Structure for NP0190903 ((1s,2r,4s,7s,8s,10s,11r,12r,17s,18r,19s)-18,19-bis(acetyloxy)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.0²,⁴.0²,⁸.0¹²,¹⁷]nonadec-13-en-10-yl acetate)

3D Structure for NP0190903 ((1s,2r,4s,7s,8s,10s,11r,12r,17s,18r,19s)-18,19-bis(acetyloxy)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.0²,⁴.0²,⁸.0¹²,¹⁷]nonadec-13-en-10-yl acetate)