NP-MRD: Showing NP-Card for (1r,2s,5r,9s,10r,12r)-5-[(r)-furan-3-yl(methoxy)methyl]-12-[(1r)-1-hydroxy-2-methoxy-2-oxoethyl]-6-(2-methoxy-2-oxoethyl)-1,5,11,11-tetramethyl-13-oxotricyclo[7.3.1.0²,⁷]tridec-6-en-10-yl 2-methylpropanoate (NP0301170)

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Record Information

Version

2.0

Created at

2022-09-10 13:58:05 UTC

Updated at

2022-09-10 13:58:05 UTC

NP-MRD ID

NP0301170

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,5r,9s,10r,12r)-5-[(r)-furan-3-yl(methoxy)methyl]-12-[(1r)-1-hydroxy-2-methoxy-2-oxoethyl]-6-(2-methoxy-2-oxoethyl)-1,5,11,11-tetramethyl-13-oxotricyclo[7.3.1.0²,⁷]tridec-6-en-10-yl 2-methylpropanoate

Description

(1R,2S,5R,9S,10R,12R)-5-[(R)-(furan-3-yl)(methoxy)methyl]-12-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-6-(2-methoxy-2-oxoethyl)-1,5,11,11-tetramethyl-13-oxotricyclo[7.3.1.0²,⁷]Tridec-6-en-10-yl 2-methylpropanoate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. (1r,2s,5r,9s,10r,12r)-5-[(r)-furan-3-yl(methoxy)methyl]-12-[(1r)-1-hydroxy-2-methoxy-2-oxoethyl]-6-(2-methoxy-2-oxoethyl)-1,5,11,11-tetramethyl-13-oxotricyclo[7.3.1.0²,⁷]tridec-6-en-10-yl 2-methylpropanoate is found in Khaya ivorensis. Based on a literature review very few articles have been published on (1R,2S,5R,9S,10R,12R)-5-[(R)-(furan-3-yl)(methoxy)methyl]-12-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-6-(2-methoxy-2-oxoethyl)-1,5,11,11-tetramethyl-13-oxotricyclo[7.3.1.0²,⁷]Tridec-6-en-10-yl 2-methylpropanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102215582D          

 43 46  0  0  1  0            999 V2000
   -2.3764   -2.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2581   -1.1308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309102215582D          

 43 46  0  0  1  0            999 V2000
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   -1.5750   -1.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581   -1.1308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8328   -1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736   -0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0314   -0.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315   -0.7330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7357    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0506    0.4545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514    1.3127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3912    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277    0.7727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6553    1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975    0.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567    0.0523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9429   -0.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2811    0.0827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7197   -0.6161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441   -0.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6670    0.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4838    0.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6254    1.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962    2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039    1.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743    1.2536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8439    1.9912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6674    2.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899    2.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5663    2.6313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594    3.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054    4.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143    0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4770    1.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939    0.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552   -0.1930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6928   -0.5626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415   -1.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527   -1.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791   -1.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1680   -1.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5279   -2.5792    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14  7  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  6  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  2  0  0  0  0
 12 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 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
  9 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0301170

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H](C1=COC=C1)[C@]1(C)CC[C@H]2C(C[C@H]3[C@@H](OC(=O)C(C)C)C(C)(C)[C@@H]([C@@H](O)C(=O)OC)[C@]2(C)C3=O)=C1CC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C33H46O10/c1-17(2)29(37)43-28-20-14-19-21(33(6,26(20)36)25(31(28,3)4)24(35)30(38)41-9)10-12-32(5,22(19)15-23(34)39-7)27(40-8)18-11-13-42-16-18/h11,13,16-17,20-21,24-25,27-28,35H,10,12,14-15H2,1-9H3/t20-,21+,24-,25-,27+,28-,32-,33-/m1/s1

> <INCHI_KEY>
XZOKZMIXGVWGFU-ARNSKQLVSA-N

> <FORMULA>
C33H46O10

> <MOLECULAR_WEIGHT>
602.721

> <EXACT_MASS>
602.309097681

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
63.865161971602426

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5R,9S,10R,12R)-5-[(R)-(furan-3-yl)(methoxy)methyl]-12-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-6-(2-methoxy-2-oxoethyl)-1,5,11,11-tetramethyl-13-oxotricyclo[7.3.1.0^{2,7}]tridec-6-en-10-yl 2-methylpropanoate

> <JCHEM_LOGP>
4.0533215296666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.161880405988526

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.41868877862266

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8660259921970694

> <JCHEM_POLAR_SURFACE_AREA>
138.57000000000002

> <JCHEM_REFRACTIVITY>
155.44390000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5R,9S,10R,12R)-5-[(R)-furan-3-yl(methoxy)methyl]-12-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-6-(2-methoxy-2-oxoethyl)-1,5,11,11-tetramethyl-13-oxotricyclo[7.3.1.0^{2,7}]tridec-6-en-10-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.436  -5.183   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.050  -4.510   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.940  -2.974   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.215  -2.111   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.555  -2.302   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.444  -0.766   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.059  -0.094   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.949  -1.258   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.485  -1.368   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.373   0.382   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.094   0.848   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.216   2.450   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.730   3.912   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.052   1.442   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.223   2.306   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.609   1.634   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.719   0.098   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.627  -1.146   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.258   0.154   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.077  -1.150   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.616  -1.093   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.978   1.516   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.503   1.733   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.767   3.250   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.406   3.970   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.301   2.898   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.752   2.340   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.442   3.717   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.979   3.808   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.594   5.003   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.057   4.912   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.284   6.380   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.437   7.665   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.760   1.176   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.624   2.451   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.215   0.672   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.650  -0.360   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.027  -1.050   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.118  -2.587   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.832  -3.435   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.494  -3.277   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.780  -2.430   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.585  -4.815   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                                                       
CONECT    6    5    7   17                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   37                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   27                                             
CONECT   13   12                                                            
CONECT   14   12    7   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    6   18   19                                             
CONECT   18   17                                                            
CONECT   19   17   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22                                                       
CONECT   27   12   28   34                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32                                                            
CONECT   34   27   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34    9   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Value	Source
(1R,2S,5R,9S,10R,12R)-5-[(R)-(Furan-3-yl)(methoxy)methyl]-12-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-6-(2-methoxy-2-oxoethyl)-1,5,11,11-tetramethyl-13-oxotricyclo[7.3.1.0,]tridec-6-en-10-yl 2-methylpropanoic acid	Generator

Chemical Formula

C₃₃H₄₆O₁₀

Average Mass

602.7210 Da

Monoisotopic Mass

602.30910 Da

IUPAC Name

Traditional Name

(1R,2S,5R,9S,10R,12R)-5-[(R)-furan-3-yl(methoxy)methyl]-12-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-6-(2-methoxy-2-oxoethyl)-1,5,11,11-tetramethyl-13-oxotricyclo[7.3.1.0^{2,7}]tridec-6-en-10-yl 2-methylpropanoate

CAS Registry Number

Not Available

SMILES

CO[C@@H](C1=COC=C1)[C@]1(C)CC[C@H]2C(C[C@H]3[C@@H](OC(=O)C(C)C)C(C)(C)[C@@H]([C@@H](O)C(=O)OC)[C@]2(C)C3=O)=C1CC(=O)OC

InChI Identifier

InChI=1S/C33H46O10/c1-17(2)29(37)43-28-20-14-19-21(33(6,26(20)36)25(31(28,3)4)24(35)30(38)41-9)10-12-32(5,22(19)15-23(34)39-7)27(40-8)18-11-13-42-16-18/h11,13,16-17,20-21,24-25,27-28,35H,10,12,14-15H2,1-9H3/t20-,21+,24-,25-,27+,28-,32-,33-/m1/s1

InChI Key

XZOKZMIXGVWGFU-ARNSKQLVSA-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
Khaya ivorensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Furan
Heteroaromatic compound
Methyl ester
Carboxylic acid ester
Ketone
Secondary alcohol
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Alcohol
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxygen 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	4.05	ChemAxon
pKa (Strongest Acidic)	12.42	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	138.57 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	155.44 m³·mol⁻¹	ChemAxon
Polarizability	63.87 Å³	ChemAxon
Number of Rings	4	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

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Wikipedia Link

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METLIN ID

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PubChem Compound

162864481

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,5r,9s,10r,12r)-5-[(r)-furan-3-yl(methoxy)methyl]-12-[(1r)-1-hydroxy-2-methoxy-2-oxoethyl]-6-(2-methoxy-2-oxoethyl)-1,5,11,11-tetramethyl-13-oxotricyclo[7.3.1.0²,⁷]tridec-6-en-10-yl 2-methylpropanoate (NP0301170)

MOL for NP0301170 ((1r,2s,5r,9s,10r,12r)-5-[(r)-furan-3-yl(methoxy)methyl]-12-[(1r)-1-hydroxy-2-methoxy-2-oxoethyl]-6-(2-methoxy-2-oxoethyl)-1,5,11,11-tetramethyl-13-oxotricyclo[7.3.1.0²,⁷]tridec-6-en-10-yl 2-methylpropanoate)

3D MOL for NP0301170 ((1r,2s,5r,9s,10r,12r)-5-[(r)-furan-3-yl(methoxy)methyl]-12-[(1r)-1-hydroxy-2-methoxy-2-oxoethyl]-6-(2-methoxy-2-oxoethyl)-1,5,11,11-tetramethyl-13-oxotricyclo[7.3.1.0²,⁷]tridec-6-en-10-yl 2-methylpropanoate)

3D SDF for NP0301170 ((1r,2s,5r,9s,10r,12r)-5-[(r)-furan-3-yl(methoxy)methyl]-12-[(1r)-1-hydroxy-2-methoxy-2-oxoethyl]-6-(2-methoxy-2-oxoethyl)-1,5,11,11-tetramethyl-13-oxotricyclo[7.3.1.0²,⁷]tridec-6-en-10-yl 2-methylpropanoate)

3D-SDF for NP0301170 ((1r,2s,5r,9s,10r,12r)-5-[(r)-furan-3-yl(methoxy)methyl]-12-[(1r)-1-hydroxy-2-methoxy-2-oxoethyl]-6-(2-methoxy-2-oxoethyl)-1,5,11,11-tetramethyl-13-oxotricyclo[7.3.1.0²,⁷]tridec-6-en-10-yl 2-methylpropanoate)

PDB for NP0301170 ((1r,2s,5r,9s,10r,12r)-5-[(r)-furan-3-yl(methoxy)methyl]-12-[(1r)-1-hydroxy-2-methoxy-2-oxoethyl]-6-(2-methoxy-2-oxoethyl)-1,5,11,11-tetramethyl-13-oxotricyclo[7.3.1.0²,⁷]tridec-6-en-10-yl 2-methylpropanoate)

3D PDB for NP0301170 ((1r,2s,5r,9s,10r,12r)-5-[(r)-furan-3-yl(methoxy)methyl]-12-[(1r)-1-hydroxy-2-methoxy-2-oxoethyl]-6-(2-methoxy-2-oxoethyl)-1,5,11,11-tetramethyl-13-oxotricyclo[7.3.1.0²,⁷]tridec-6-en-10-yl 2-methylpropanoate)

SMILES for NP0301170 ((1r,2s,5r,9s,10r,12r)-5-[(r)-furan-3-yl(methoxy)methyl]-12-[(1r)-1-hydroxy-2-methoxy-2-oxoethyl]-6-(2-methoxy-2-oxoethyl)-1,5,11,11-tetramethyl-13-oxotricyclo[7.3.1.0²,⁷]tridec-6-en-10-yl 2-methylpropanoate)

INCHI for NP0301170 ((1r,2s,5r,9s,10r,12r)-5-[(r)-furan-3-yl(methoxy)methyl]-12-[(1r)-1-hydroxy-2-methoxy-2-oxoethyl]-6-(2-methoxy-2-oxoethyl)-1,5,11,11-tetramethyl-13-oxotricyclo[7.3.1.0²,⁷]tridec-6-en-10-yl 2-methylpropanoate)

Structure for NP0301170 ((1r,2s,5r,9s,10r,12r)-5-[(r)-furan-3-yl(methoxy)methyl]-12-[(1r)-1-hydroxy-2-methoxy-2-oxoethyl]-6-(2-methoxy-2-oxoethyl)-1,5,11,11-tetramethyl-13-oxotricyclo[7.3.1.0²,⁷]tridec-6-en-10-yl 2-methylpropanoate)

3D Structure for NP0301170 ((1r,2s,5r,9s,10r,12r)-5-[(r)-furan-3-yl(methoxy)methyl]-12-[(1r)-1-hydroxy-2-methoxy-2-oxoethyl]-6-(2-methoxy-2-oxoethyl)-1,5,11,11-tetramethyl-13-oxotricyclo[7.3.1.0²,⁷]tridec-6-en-10-yl 2-methylpropanoate)