NP-MRD: Showing NP-Card for (1r,2s,5r,6r,13r,14s,16s)-6-(furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-10-en-14-yl 2-methylbutanoate (NP0282973)

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Record Information

Version

2.0

Created at

2022-09-09 10:01:31 UTC

Updated at

2022-09-09 10:01:31 UTC

NP-MRD ID

NP0282973

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,5r,6r,13r,14s,16s)-6-(furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-10-en-14-yl 2-methylbutanoate

Description

Cipadesin N 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. (1r,2s,5r,6r,13r,14s,16s)-6-(furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-10-en-14-yl 2-methylbutanoate is found in Cipadessa baccifera. Based on a literature review very few articles have been published on Cipadesin N.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092212012D          

 41 45  0  0  1  0            999 V2000
   -2.6662    2.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234    1.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7712    1.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0383    1.3712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5811    0.7499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2148    0.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4045    0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4721   -0.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1428   -1.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166   -2.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6047   -2.6661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 41 40  1  6  0  0  0
 25 41  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309092212012D          

 41 45  0  0  1  0            999 V2000
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   -0.4453   -3.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177   -1.1374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1622   -1.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0214   -0.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881    0.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    1.0136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4183    1.8367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020    0.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891   -0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    0.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3787    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7450    1.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    0.0227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4694   -0.7165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9265   -1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7508   -1.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9732   -2.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2863   -2.6888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394   -2.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461   -0.7689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1031   -1.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798   -1.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564   -1.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9994   -0.8737    0.0000 C   0  0  2  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
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 36  2  0  0  0  0
 31 37  1  0  0  0  0
 26 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  6  0  0  0
 25 41  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0282973

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)O[C@H]1C(C)(C)[C@H](CC(=O)OC)[C@@]2(C)[C@H]3CC[C@@]4(C)[C@@H](OC(=O)CC4=C3C[C@]1(O)C2=O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O9/c1-8-17(2)26(35)41-28-29(3,4)22(14-23(33)38-7)31(6)20-9-11-30(5)21(19(20)15-32(28,37)27(31)36)13-24(34)40-25(30)18-10-12-39-16-18/h10,12,16-17,20,22,25,28,37H,8-9,11,13-15H2,1-7H3/t17?,20-,22-,25-,28-,30+,31+,32-/m0/s1

> <INCHI_KEY>
WDFITJJRJNQVKR-MHRNCSRTSA-N

> <FORMULA>
C32H42O9

> <MOLECULAR_WEIGHT>
570.679

> <EXACT_MASS>
570.282882932

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
59.761328377974195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5R,6R,13R,14S,16S)-6-(furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-10-en-14-yl 2-methylbutanoate

> <JCHEM_LOGP>
4.419027827333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.999121164825182

> <JCHEM_PKA_STRONGEST_BASIC>
-2.888848409165533

> <JCHEM_POLAR_SURFACE_AREA>
129.34000000000003

> <JCHEM_REFRACTIVITY>
147.0172

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5R,6R,13R,14S,16S)-6-(furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-10-en-14-yl 2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.977   4.284   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.964   3.124   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.453   3.422   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.955   4.879   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.439   2.262   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.937   0.805   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.071   2.560   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.085   1.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.401   0.020   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.755   1.037   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.881  -0.833   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.893  -1.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.267  -2.453   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.031  -3.964   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.488  -4.461   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.129  -4.977   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.831  -6.488   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.273  -2.123   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.169  -3.660   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.907  -0.082   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.724   0.905   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.544   1.892   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.648   3.428   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.924   1.208   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.416  -0.251   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.953  -0.153   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.637   1.227   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.174   1.324   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.857   2.704   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.027   0.042   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.343  -1.338   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.196  -2.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.735  -2.683   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.150  -4.166   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.868  -5.019   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.660  -4.063   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.806  -1.435   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.659  -2.717   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.122  -2.815   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.585  -2.913   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.732  -1.631   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   22                                                  
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18   12   19   20   41                                             
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20    8   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   41                                                  
CONECT   26   25   27   37                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   32                                                       
CONECT   37   31   26   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   25   18                                                  
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₂O₉

Average Mass

570.6790 Da

Monoisotopic Mass

570.28288 Da

IUPAC Name

(1R,2S,5R,6R,13R,14S,16S)-6-(furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-10-en-14-yl 2-methylbutanoate

Traditional Name

(1R,2S,5R,6R,13R,14S,16S)-6-(furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-10-en-14-yl 2-methylbutanoate

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)O[C@H]1C(C)(C)[C@H](CC(=O)OC)[C@@]2(C)[C@H]3CC[C@@]4(C)[C@@H](OC(=O)CC4=C3C[C@]1(O)C2=O)C1=COC=C1

InChI Identifier

InChI=1S/C32H42O9/c1-8-17(2)26(35)41-28-29(3,4)22(14-23(33)38-7)31(6)20-9-11-30(5)21(19(20)15-32(28,37)27(31)36)13-24(34)40-25(30)18-10-12-39-16-18/h10,12,16-17,20,22,25,28,37H,8-9,11,13-15H2,1-7H3/t17?,20-,22-,25-,28-,30+,31+,32-/m0/s1

InChI Key

WDFITJJRJNQVKR-MHRNCSRTSA-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
Cipadessa baccifera	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
Steroid lactone
12-hydroxysteroid
Hydroxysteroid
12-alpha-hydroxysteroid
Steroid
Naphthopyran
Naphthalene
Tricarboxylic acid or derivatives
Delta valerolactone
Fatty acid ester
Delta_valerolactone
Fatty acyl
Oxane
Pyran
Cyclic alcohol
Tertiary alcohol
Heteroaromatic compound
Furan
Methyl ester
Carboxylic acid ester
Ketone
Lactone
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
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	4.42	ChemAxon
pKa (Strongest Acidic)	12	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	129.34 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	147.02 m³·mol⁻¹	ChemAxon
Polarizability	59.76 Å³	ChemAxon
Number of Rings	5	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

25051819

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46918645

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,5r,6r,13r,14s,16s)-6-(furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-10-en-14-yl 2-methylbutanoate (NP0282973)

MOL for NP0282973 ((1r,2s,5r,6r,13r,14s,16s)-6-(furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-10-en-14-yl 2-methylbutanoate)

3D MOL for NP0282973 ((1r,2s,5r,6r,13r,14s,16s)-6-(furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-10-en-14-yl 2-methylbutanoate)

3D SDF for NP0282973 ((1r,2s,5r,6r,13r,14s,16s)-6-(furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-10-en-14-yl 2-methylbutanoate)

3D-SDF for NP0282973 ((1r,2s,5r,6r,13r,14s,16s)-6-(furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-10-en-14-yl 2-methylbutanoate)

PDB for NP0282973 ((1r,2s,5r,6r,13r,14s,16s)-6-(furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-10-en-14-yl 2-methylbutanoate)

3D PDB for NP0282973 ((1r,2s,5r,6r,13r,14s,16s)-6-(furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-10-en-14-yl 2-methylbutanoate)

SMILES for NP0282973 ((1r,2s,5r,6r,13r,14s,16s)-6-(furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-10-en-14-yl 2-methylbutanoate)

INCHI for NP0282973 ((1r,2s,5r,6r,13r,14s,16s)-6-(furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-10-en-14-yl 2-methylbutanoate)

Structure for NP0282973 ((1r,2s,5r,6r,13r,14s,16s)-6-(furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-10-en-14-yl 2-methylbutanoate)

3D Structure for NP0282973 ((1r,2s,5r,6r,13r,14s,16s)-6-(furan-3-yl)-13-hydroxy-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-10-en-14-yl 2-methylbutanoate)