NP-MRD: Showing NP-Card for 4,7,8,10-tetrakis(acetyloxy)-2,12-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadec-5-en-13-yl acetate (NP0328059)

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Record Information

Version

2.0

Created at

2022-09-12 11:11:12 UTC

Updated at

2022-09-12 11:11:13 UTC

NP-MRD ID

NP0328059

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,7,8,10-tetrakis(acetyloxy)-2,12-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadec-5-en-13-yl acetate

Description

4,7,8,10-Tetrakis(acetyloxy)-2,12-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]Heptadec-5-en-13-yl acetate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. 4,7,8,10-tetrakis(acetyloxy)-2,12-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadec-5-en-13-yl acetate is found in Taxus cuspidata. 4,7,8,10-Tetrakis(acetyloxy)-2,12-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]Heptadec-5-en-13-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181502302D          

 43 46  0  0  0  0            999 V2000
    5.4861    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6851    0.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1136   -0.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4555    1.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544    1.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0412    0.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    0.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1674    0.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214    0.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820    0.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554    0.0145    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
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 25 43  1  0  0  0  0
  9 43  1  0  0  0  0
 12 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004181502302D          

 43 46  0  0  0  0            999 V2000
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   -0.3843   -0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174   -0.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537   -1.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424    1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4598    0.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079    1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734    2.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5578    3.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464    3.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506    2.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308    4.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560    2.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2072    2.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0169    2.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257    3.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592    4.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680    5.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838    4.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678    2.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762    3.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717    3.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0802    4.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    3.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603    2.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3903    2.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9587    2.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202    1.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537    2.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5030    1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6015    1.3511    0.0000 C   0  0  0  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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  2  0  0  0  0
  5 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
  7 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 25 43  1  0  0  0  0
  9 43  1  0  0  0  0
 12 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0328059

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1CC2(O)C3OCC4(OC(C)=O)C3C(C)(C(CC4O)OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=C1C)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O13/c1-13-19(39-14(2)31)11-30(37)26-24-28(9,25(42-17(5)34)23(41-16(4)33)22(13)27(30,7)8)21(40-15(3)32)10-20(36)29(24,12-38-26)43-18(6)35/h19-21,23-26,36-37H,10-12H2,1-9H3

> <INCHI_KEY>
GTJOVEHIHMYRMR-UHFFFAOYSA-N

> <FORMULA>
C30H42O13

> <MOLECULAR_WEIGHT>
610.653

> <EXACT_MASS>
610.262541412

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
61.136029887265806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,7,8,10-tetrakis(acetyloxy)-2,12-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadec-5-en-13-yl acetate

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
-0.8965600616666686

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.917501383732553

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.178127802406092

> <JCHEM_PKA_STRONGEST_BASIC>
-3.324464267178871

> <JCHEM_POLAR_SURFACE_AREA>
181.18999999999997

> <JCHEM_REFRACTIVITY>
143.67270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,7,8,10-tetrakis(acetyloxy)-2,12-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadec-5-en-13-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0      10.241   0.451   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.745   0.819   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.679  -0.292   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.317   2.298   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.822   2.666   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.677   1.551   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.090   1.861   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.046   0.322   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.467   1.639   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.020   0.135   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.477   0.027   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.088   1.487   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.151   0.373   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.717  -1.105   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.779  -1.468   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.780  -2.219   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.572   1.982   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.725   0.961   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.881   3.496   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.697   4.515   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.041   6.016   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.513   6.468   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.641   5.419   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.858   7.969   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.851   4.104   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.387   5.572   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.898   5.350   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.168   6.705   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.977   8.016   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.247   9.372   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.517   7.970   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.487   5.535   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.876   7.025   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.361   7.433   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.750   8.923   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.456   6.351   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.779   4.598   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.329   4.179   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.390   5.295   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.331   3.251   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.087   4.158   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.806   3.040   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.123   2.522   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   38                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   40                                             
CONECT    8    7                                                            
CONECT    9    7   10   43                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17   43                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26   27   43                                             
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   38   40                                                  
CONECT   38   37    5   39                                                  
CONECT   39   38                                                            
CONECT   40   37    7   41   42                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   25    9   12                                                  
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Value	Source
4,7,8,10-Tetrakis(acetyloxy)-2,12-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.1,.0,]heptadec-5-en-13-yl acetic acid	Generator
4,7,8,10-Tetrakis(acetyloxy)-2,12-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadec-5-en-13-yl acetic acid	Generator

Chemical Formula

C₃₀H₄₂O₁₃

Average Mass

610.6530 Da

Monoisotopic Mass

610.26254 Da

IUPAC Name

4,7,8,10-tetrakis(acetyloxy)-2,12-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadec-5-en-13-yl acetate

Traditional Name

4,7,8,10-tetrakis(acetyloxy)-2,12-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadec-5-en-13-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CC2(O)C3OCC4(OC(C)=O)C3C(C)(C(CC4O)OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=C1C)C2(C)C

InChI Identifier

InChI=1S/C30H42O13/c1-13-19(39-14(2)31)11-30(37)26-24-28(9,25(42-17(5)34)23(41-16(4)33)22(13)27(30,7)8)21(40-15(3)32)10-20(36)29(24,12-38-26)43-18(6)35/h19-21,23-26,36-37H,10-12H2,1-9H3

InChI Key

GTJOVEHIHMYRMR-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
Taxus cuspidata	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Ether
Dialkyl ether
Oxacycle
Carbonyl group
Organic oxygen compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	1.46	ALOGPS
logP	-0.9	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	13.18	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	181.19 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	143.67 m³·mol⁻¹	ChemAxon
Polarizability	61.14 Å³	ChemAxon
Number of Rings	4	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

78385560

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,7,8,10-tetrakis(acetyloxy)-2,12-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadec-5-en-13-yl acetate (NP0328059)

MOL for NP0328059 (4,7,8,10-tetrakis(acetyloxy)-2,12-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadec-5-en-13-yl acetate)

3D MOL for NP0328059 (4,7,8,10-tetrakis(acetyloxy)-2,12-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadec-5-en-13-yl acetate)

3D SDF for NP0328059 (4,7,8,10-tetrakis(acetyloxy)-2,12-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadec-5-en-13-yl acetate)

3D-SDF for NP0328059 (4,7,8,10-tetrakis(acetyloxy)-2,12-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadec-5-en-13-yl acetate)

PDB for NP0328059 (4,7,8,10-tetrakis(acetyloxy)-2,12-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadec-5-en-13-yl acetate)

3D PDB for NP0328059 (4,7,8,10-tetrakis(acetyloxy)-2,12-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadec-5-en-13-yl acetate)

SMILES for NP0328059 (4,7,8,10-tetrakis(acetyloxy)-2,12-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadec-5-en-13-yl acetate)

INCHI for NP0328059 (4,7,8,10-tetrakis(acetyloxy)-2,12-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadec-5-en-13-yl acetate)

Structure for NP0328059 (4,7,8,10-tetrakis(acetyloxy)-2,12-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadec-5-en-13-yl acetate)

3D Structure for NP0328059 (4,7,8,10-tetrakis(acetyloxy)-2,12-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadec-5-en-13-yl acetate)