NP-MRD: Showing NP-Card for (1s,4s,7r,8r,9s,10s,16s)-2,4,7,8-tetrakis(acetyloxy)-5,9,17,17-tetramethyl-14-oxo-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadeca-5,12-dien-10-yl acetate (NP0201227)

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Record Information

Version

2.0

Created at

2022-09-04 20:13:54 UTC

Updated at

2022-09-04 20:13:54 UTC

NP-MRD ID

NP0201227

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4s,7r,8r,9s,10s,16s)-2,4,7,8-tetrakis(acetyloxy)-5,9,17,17-tetramethyl-14-oxo-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadeca-5,12-dien-10-yl acetate

Description

(1S,4S,7R,8R,9S,10S,16S)-2,4,7,8-tetrakis(acetyloxy)-5,9,17,17-tetramethyl-14-oxo-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]Heptadeca-5,12-dien-10-yl acetate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. Based on a literature review very few articles have been published on (1S,4S,7R,8R,9S,10S,16S)-2,4,7,8-tetrakis(acetyloxy)-5,9,17,17-tetramethyl-14-oxo-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]Heptadeca-5,12-dien-10-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042222132D          

 42 45  0  0  1  0            999 V2000
    5.8279    1.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0269    1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973    2.6186    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  1  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
    2.8698   -0.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    0.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8462   -1.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214    0.8782    0.0000 C   0  0  1  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
   -0.1872   -0.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    0.7967    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
   -1.0079    1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0592    4.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8838    4.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    3.4023    0.0000 O   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
  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  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 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  2  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  6  0  0  0
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 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
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 24 26  1  0  0  0  0
 26 16  1  6  0  0  0
 12 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  1  0  0  0
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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  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
M  END

     RDKit          3D

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M  END


  Mrv1652309042222132D          

 42 45  0  0  1  0            999 V2000
    5.8279    1.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9506    2.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308    4.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560    2.1985    0.0000 C   0  0  2  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
    0.6015    1.3511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0169    2.8658    0.0000 C   0  0  1  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838    4.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678    2.9651    0.0000 C   0  0  2  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    3.4023    0.0000 O   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
  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  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 16  1  6  0  0  0
 12 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  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
M  END
> <DATABASE_ID>
NP0201227

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1CC2(OC(C)=O)[C@H]3OC(=O)C4=CC[C@H](OC(C)=O)[C@](C)([C@H]34)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O12/c1-13-20(37-14(2)31)12-30(42-18(6)35)25-23-19(27(36)41-25)10-11-21(38-15(3)32)29(23,9)26(40-17(5)34)24(39-16(4)33)22(13)28(30,7)8/h10,20-21,23-26H,11-12H2,1-9H3/t20-,21-,23-,24+,25-,26-,29+,30?/m0/s1

> <INCHI_KEY>
PAULMPXEAHEJHY-WFQYZNTASA-N

> <FORMULA>
C30H38O12

> <MOLECULAR_WEIGHT>
590.622

> <EXACT_MASS>
590.236326664

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
59.54943180564678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S,7R,8R,9S,10S,16S)-2,4,7,8-tetrakis(acetyloxy)-5,9,17,17-tetramethyl-14-oxo-15-oxatetracyclo[7.6.1.1^{2,6}.0^{13,16}]heptadeca-5,12-dien-10-yl acetate

> <JCHEM_LOGP>
1.1718657493333327

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.21111844325231

> <JCHEM_POLAR_SURFACE_AREA>
157.8

> <JCHEM_REFRACTIVITY>
141.73590000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,7R,8R,9S,10S,16S)-2,4,7,8-tetrakis(acetyloxy)-5,9,17,17-tetramethyl-14-oxo-15-oxatetracyclo[7.6.1.1^{2,6}.0^{13,16}]heptadeca-5,12-dien-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      10.879   3.040   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.384   3.409   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.955   4.888   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       5.357  -0.486   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.712   0.246   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.313  -2.025   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.467   1.639   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.020   0.135   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.477   0.027   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.349  -1.273   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.088   1.487   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  C   UNK     0      -1.881   3.496   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.697   4.515   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.041   6.016   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.513   6.468   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.641   5.419   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.858   7.969   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.851   4.104   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.387   5.572   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.123   2.522   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  C   UNK     0       1.247   9.372   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.517   7.970   0.000  0.00  0.00           O+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  C   UNK     0       5.750   8.923   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.456   6.351   0.000  0.00  0.00           O+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
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   12   40                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   26                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24   16   12                                                  
CONECT   27   24   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                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Value	Source
(1S,4S,7R,8R,9S,10S,16S)-2,4,7,8-Tetrakis(acetyloxy)-5,9,17,17-tetramethyl-14-oxo-15-oxatetracyclo[7.6.1.1,.0,]heptadeca-5,12-dien-10-yl acetic acid	Generator

Chemical Formula

C₃₀H₃₈O₁₂

Average Mass

590.6220 Da

Monoisotopic Mass

590.23633 Da

IUPAC Name

(1S,4S,7R,8R,9S,10S,16S)-2,4,7,8-tetrakis(acetyloxy)-5,9,17,17-tetramethyl-14-oxo-15-oxatetracyclo[7.6.1.1^{2,6}.0^{13,16}]heptadeca-5,12-dien-10-yl acetate

Traditional Name

(1S,4S,7R,8R,9S,10S,16S)-2,4,7,8-tetrakis(acetyloxy)-5,9,17,17-tetramethyl-14-oxo-15-oxatetracyclo[7.6.1.1^{2,6}.0^{13,16}]heptadeca-5,12-dien-10-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1CC2(OC(C)=O)[C@H]3OC(=O)C4=CC[C@H](OC(C)=O)[C@](C)([C@H]34)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C

InChI Identifier

InChI=1S/C30H38O12/c1-13-20(37-14(2)31)12-30(42-18(6)35)25-23-19(27(36)41-25)10-11-21(38-15(3)32)29(23,9)26(40-17(5)34)24(39-16(4)33)22(13)28(30,7)8/h10,20-21,23-26H,11-12H2,1-9H3/t20-,21-,23-,24+,25-,26-,29+,30?/m0/s1

InChI Key

PAULMPXEAHEJHY-WFQYZNTASA-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

Not Available

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Gamma butyrolactone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	1.17	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	157.8 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	141.74 m³·mol⁻¹	ChemAxon
Polarizability	59.55 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

163186796

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,4s,7r,8r,9s,10s,16s)-2,4,7,8-tetrakis(acetyloxy)-5,9,17,17-tetramethyl-14-oxo-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadeca-5,12-dien-10-yl acetate (NP0201227)

MOL for NP0201227 ((1s,4s,7r,8r,9s,10s,16s)-2,4,7,8-tetrakis(acetyloxy)-5,9,17,17-tetramethyl-14-oxo-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadeca-5,12-dien-10-yl acetate)

3D MOL for NP0201227 ((1s,4s,7r,8r,9s,10s,16s)-2,4,7,8-tetrakis(acetyloxy)-5,9,17,17-tetramethyl-14-oxo-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadeca-5,12-dien-10-yl acetate)

3D SDF for NP0201227 ((1s,4s,7r,8r,9s,10s,16s)-2,4,7,8-tetrakis(acetyloxy)-5,9,17,17-tetramethyl-14-oxo-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadeca-5,12-dien-10-yl acetate)

3D-SDF for NP0201227 ((1s,4s,7r,8r,9s,10s,16s)-2,4,7,8-tetrakis(acetyloxy)-5,9,17,17-tetramethyl-14-oxo-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadeca-5,12-dien-10-yl acetate)

PDB for NP0201227 ((1s,4s,7r,8r,9s,10s,16s)-2,4,7,8-tetrakis(acetyloxy)-5,9,17,17-tetramethyl-14-oxo-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadeca-5,12-dien-10-yl acetate)

3D PDB for NP0201227 ((1s,4s,7r,8r,9s,10s,16s)-2,4,7,8-tetrakis(acetyloxy)-5,9,17,17-tetramethyl-14-oxo-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadeca-5,12-dien-10-yl acetate)

SMILES for NP0201227 ((1s,4s,7r,8r,9s,10s,16s)-2,4,7,8-tetrakis(acetyloxy)-5,9,17,17-tetramethyl-14-oxo-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadeca-5,12-dien-10-yl acetate)

INCHI for NP0201227 ((1s,4s,7r,8r,9s,10s,16s)-2,4,7,8-tetrakis(acetyloxy)-5,9,17,17-tetramethyl-14-oxo-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadeca-5,12-dien-10-yl acetate)

Structure for NP0201227 ((1s,4s,7r,8r,9s,10s,16s)-2,4,7,8-tetrakis(acetyloxy)-5,9,17,17-tetramethyl-14-oxo-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadeca-5,12-dien-10-yl acetate)

3D Structure for NP0201227 ((1s,4s,7r,8r,9s,10s,16s)-2,4,7,8-tetrakis(acetyloxy)-5,9,17,17-tetramethyl-14-oxo-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadeca-5,12-dien-10-yl acetate)