NP-MRD: Showing NP-Card for (1s,2s,4s,5r,6r,7s,9r,12r)-4,12-bis(acetyloxy)-5-{[2-(acetyloxy)acetyl]oxy}-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl (2e)-3-phenylprop-2-enoate (NP0233538)

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Record Information

Version

2.0

Created at

2022-09-06 15:10:41 UTC

Updated at

2022-09-06 15:10:41 UTC

NP-MRD ID

NP0233538

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,4s,5r,6r,7s,9r,12r)-4,12-bis(acetyloxy)-5-{[2-(acetyloxy)acetyl]oxy}-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl (2e)-3-phenylprop-2-enoate

Description

(1S,2S,4S,5R,6R,7S,9R,12R)-4,12-bis(acetyloxy)-5-{[2-(acetyloxy)acetyl]oxy}-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-7-yl (2E)-3-phenylprop-2-enoate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. (1s,2s,4s,5r,6r,7s,9r,12r)-4,12-bis(acetyloxy)-5-{[2-(acetyloxy)acetyl]oxy}-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl (2e)-3-phenylprop-2-enoate is found in Lydenburgia cassinoides. Based on a literature review very few articles have been published on (1S,2S,4S,5R,6R,7S,9R,12R)-4,12-bis(acetyloxy)-5-{[2-(acetyloxy)acetyl]oxy}-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-7-yl (2E)-3-phenylprop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062217102D          

 44 47  0  0  1  0            999 V2000
   -5.4035    0.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7344    0.7749    0.0000 C   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


  Mrv1652309062217102D          

 44 47  0  0  1  0            999 V2000
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   -0.3705    0.1650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6688   -0.6758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7257   -1.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664   -2.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474   -2.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -0.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520    0.3671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3371   -0.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8916    0.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750    1.2074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8707    1.2253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    2.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327    1.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100    2.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4720    2.5696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6772    2.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092    2.3919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7043    3.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697    3.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837    4.7825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998    4.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217    5.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9186    5.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5020    4.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2989    5.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5123    5.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289    6.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1320    6.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474    1.5263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7190    1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634    1.8960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4877    2.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994    3.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241    4.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    3.7847    0.0000 O   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  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  1  0  0  0
 16 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  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  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 26 38  1  0  0  0  0
  9 38  1  0  0  0  0
 19 38  1  0  0  0  0
 38 39  1  6  0  0  0
 24 40  1  0  0  0  0
 19 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0233538

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC(=O)O[C@H]1[C@H](C[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)\C=C\C4=CC=CC=C4)[C@]12C)[C@H]3OC(C)=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H40O12/c1-18(33)39-17-26(37)43-28-23(40-19(2)34)16-30(6,38)32-27(41-20(3)35)22(29(4,5)44-32)15-24(31(28,32)7)42-25(36)14-13-21-11-9-8-10-12-21/h8-14,22-24,27-28,38H,15-17H2,1-7H3/b14-13+/t22-,23+,24+,27-,28+,30+,31-,32+/m1/s1

> <INCHI_KEY>
LBTXJSJJVPLKCA-FPXNBKRGSA-N

> <FORMULA>
C32H40O12

> <MOLECULAR_WEIGHT>
616.66

> <EXACT_MASS>
616.251976728

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
63.01464010175554

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,5R,6R,7S,9R,12R)-4,12-bis(acetyloxy)-5-{[2-(acetyloxy)acetyl]oxy}-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_LOGP>
2.1389091876666653

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.67362452659762

> <JCHEM_PKA_STRONGEST_BASIC>
-3.378956632066201

> <JCHEM_POLAR_SURFACE_AREA>
160.96

> <JCHEM_REFRACTIVITY>
151.5406

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,5R,6R,7S,9R,12R)-4,12-bis(acetyloxy)-5-{[2-(acetyloxy)acetyl]oxy}-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.086   0.444   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.837   1.447   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -9.177   3.004   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -7.326   0.881   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.722   1.187   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.150   0.695   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.833  -0.758   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.640   1.447   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.932   1.842   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.692   0.308   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.248  -1.261   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.355  -2.934   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.551  -4.003   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.462  -4.277   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.749  -0.266   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.964   0.685   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.496  -0.878   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.531   0.252   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.820   2.254   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.492   2.287   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.029   3.819   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.661   3.690   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.872   5.231   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.748   4.797   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.264   5.433   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.017   4.465   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.315   5.889   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.183   7.465   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.463   8.927   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.546   8.446   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.961   9.992   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.448  10.391   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.537   9.302   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.025   9.701   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.423  11.189   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.334  12.277   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.846  11.879   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.275   2.849   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.342   3.090   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.172   3.539   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.910   4.553   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.119   6.328   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.045   7.553   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.695   7.065   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   38                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20   38   40                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   40                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   38                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   26    9   19   39                                             
CONECT   39   38                                                            
CONECT   40   24   19   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,4S,5R,6R,7S,9R,12R)-4,12-Bis(acetyloxy)-5-{[2-(acetyloxy)acetyl]oxy}-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0,]dodecan-7-yl (2E)-3-phenylprop-2-enoic acid	Generator

Chemical Formula

C₃₂H₄₀O₁₂

Average Mass

616.6600 Da

Monoisotopic Mass

616.25198 Da

IUPAC Name

(1S,2S,4S,5R,6R,7S,9R,12R)-4,12-bis(acetyloxy)-5-{[2-(acetyloxy)acetyl]oxy}-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl (2E)-3-phenylprop-2-enoate

Traditional Name

(1S,2S,4S,5R,6R,7S,9R,12R)-4,12-bis(acetyloxy)-5-{[2-(acetyloxy)acetyl]oxy}-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl (2E)-3-phenylprop-2-enoate

CAS Registry Number

Not Available

SMILES

CC(=O)OCC(=O)O[C@H]1[C@H](C[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)\C=C\C4=CC=CC=C4)[C@]12C)[C@H]3OC(C)=O)OC(C)=O

InChI Identifier

InChI=1S/C32H40O12/c1-18(33)39-17-26(37)43-28-23(40-19(2)34)16-30(6,38)32-27(41-20(3)35)22(29(4,5)44-32)15-24(31(28,32)7)42-25(36)14-13-21-11-9-8-10-12-21/h8-14,22-24,27-28,38H,15-17H2,1-7H3/b14-13+/t22-,23+,24+,27-,28+,30+,31-,32+/m1/s1

InChI Key

LBTXJSJJVPLKCA-FPXNBKRGSA-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
Lydenburgia cassinoides	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
Agarofuran
Sesquiterpenoid
Cinnamic acid or derivatives
Cinnamic acid ester
Styrene
Oxepane
Fatty acid ester
Fatty acyl
Benzenoid
Cyclitol or derivatives
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Ether
Dialkyl ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
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	2.14	ChemAxon
pKa (Strongest Acidic)	13.67	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	160.96 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	151.54 m³·mol⁻¹	ChemAxon
Polarizability	63.01 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

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163193494

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,4s,5r,6r,7s,9r,12r)-4,12-bis(acetyloxy)-5-{[2-(acetyloxy)acetyl]oxy}-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl (2e)-3-phenylprop-2-enoate (NP0233538)

MOL for NP0233538 ((1s,2s,4s,5r,6r,7s,9r,12r)-4,12-bis(acetyloxy)-5-{[2-(acetyloxy)acetyl]oxy}-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl (2e)-3-phenylprop-2-enoate)

3D MOL for NP0233538 ((1s,2s,4s,5r,6r,7s,9r,12r)-4,12-bis(acetyloxy)-5-{[2-(acetyloxy)acetyl]oxy}-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl (2e)-3-phenylprop-2-enoate)

3D SDF for NP0233538 ((1s,2s,4s,5r,6r,7s,9r,12r)-4,12-bis(acetyloxy)-5-{[2-(acetyloxy)acetyl]oxy}-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl (2e)-3-phenylprop-2-enoate)

3D-SDF for NP0233538 ((1s,2s,4s,5r,6r,7s,9r,12r)-4,12-bis(acetyloxy)-5-{[2-(acetyloxy)acetyl]oxy}-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl (2e)-3-phenylprop-2-enoate)

PDB for NP0233538 ((1s,2s,4s,5r,6r,7s,9r,12r)-4,12-bis(acetyloxy)-5-{[2-(acetyloxy)acetyl]oxy}-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl (2e)-3-phenylprop-2-enoate)

3D PDB for NP0233538 ((1s,2s,4s,5r,6r,7s,9r,12r)-4,12-bis(acetyloxy)-5-{[2-(acetyloxy)acetyl]oxy}-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl (2e)-3-phenylprop-2-enoate)

SMILES for NP0233538 ((1s,2s,4s,5r,6r,7s,9r,12r)-4,12-bis(acetyloxy)-5-{[2-(acetyloxy)acetyl]oxy}-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl (2e)-3-phenylprop-2-enoate)

INCHI for NP0233538 ((1s,2s,4s,5r,6r,7s,9r,12r)-4,12-bis(acetyloxy)-5-{[2-(acetyloxy)acetyl]oxy}-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl (2e)-3-phenylprop-2-enoate)

Structure for NP0233538 ((1s,2s,4s,5r,6r,7s,9r,12r)-4,12-bis(acetyloxy)-5-{[2-(acetyloxy)acetyl]oxy}-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl (2e)-3-phenylprop-2-enoate)

3D Structure for NP0233538 ((1s,2s,4s,5r,6r,7s,9r,12r)-4,12-bis(acetyloxy)-5-{[2-(acetyloxy)acetyl]oxy}-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl (2e)-3-phenylprop-2-enoate)