NP-MRD: Showing NP-Card for (1s,3r,4r,5r,8s,9s,11s,13s,14s)-4-(acetyloxy)-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.0¹,¹³.0³,⁹]octadecan-5-yl (2e)-3-phenylprop-2-enoate (NP0169778)

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Record Information

Version

2.0

Created at

2022-09-03 05:47:42 UTC

Updated at

2022-09-03 05:47:42 UTC

NP-MRD ID

NP0169778

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3r,4r,5r,8s,9s,11s,13s,14s)-4-(acetyloxy)-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.0¹,¹³.0³,⁹]octadecan-5-yl (2e)-3-phenylprop-2-enoate

Description

Voamatin D belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. Based on a literature review very few articles have been published on Voamatin D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032207472D          

 47 52  0  0  1  0            999 V2000
    3.7991    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250    0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793   -0.6146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2780   -0.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0010    0.1933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4518   -0.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814    0.3690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6187   -0.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762   -1.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0546   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5220    1.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    2.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3 46  1  0  0  0  0
 46 47  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309032207472D          

 47 52  0  0  1  0            999 V2000
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   -0.5488   -0.8816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001   -0.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490    1.1740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220    1.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    2.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    0.7659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4218    1.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2348    1.0482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6479    1.7623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1837    2.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3609    2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0024    1.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    3.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4638    1.8847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7075    2.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1468    3.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3424    3.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3906    4.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    4.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0737    5.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5130    6.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7568    6.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5612    7.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1219    6.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8781    5.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681    1.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4811    2.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8563    1.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0058    0.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3238    0.0362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4462   -0.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2139   -1.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5357    0.2800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8254   -0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0697   -0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5265   -1.1617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  2  0  0  0  0
  7 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
 16 17  1  0  0  0  0
 17  2  1  6  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 25 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  2  0  0  0  0
 41 44  1  0  0  0  0
 19 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
  3 46  1  0  0  0  0
 46 47  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0169778

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1[C@@H](OC(=O)\C=C\C2=CC=CC=C2)C(C)(C)O[C@H](C=O)[C@]2(C)[C@H]1O[C@]13CC(=O)O[C@@H](C4=COC=C4)[C@]1(C)C[C@@H](C3=C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H38O11/c1-20-24-16-34(5)30(23-14-15-42-19-23)45-27(40)17-36(20,34)47-32-28(43-21(2)38)31(44-26(39)13-12-22-10-8-7-9-11-22)33(3,4)46-25(18-37)35(32,6)29(24)41/h7-15,18-19,24-25,28,30-32H,1,16-17H2,2-6H3/b13-12+/t24-,25+,28-,30-,31+,32-,34-,35-,36-/m0/s1

> <INCHI_KEY>
UFKGYGLEFOYVQH-PESQWFKOSA-N

> <FORMULA>
C36H38O11

> <MOLECULAR_WEIGHT>
646.689

> <EXACT_MASS>
646.241412044

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
64.9153975218835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,4R,5R,8S,9S,11S,13S,14R)-4-(acetyloxy)-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.0^{1,13}.0^{3,9}]octadecan-5-yl (2E)-3-phenylprop-2-enoate

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
4.547587287333334

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.921900565198325

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.58702387911498

> <JCHEM_PKA_STRONGEST_BASIC>
-2.853056142026673

> <JCHEM_POLAR_SURFACE_AREA>
144.64000000000001

> <JCHEM_REFRACTIVITY>
164.05940000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4R,5R,8S,9S,11S,13S,14R)-4-(acetyloxy)-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.0^{1,13}.0^{3,9}]octadecan-5-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       7.092   0.692   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.647   0.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.935  -1.147   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.252  -1.173   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.735   0.361   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.710  -0.788   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.205   0.689   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.155  -0.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.449  -1.949   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.102  -2.696   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.024  -1.646   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.374  -0.250   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.771   2.192   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.841   3.325   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.410   4.804   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.367   2.940   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.970   1.430   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.387   2.385   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.905   1.957   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.676   3.290   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.809   4.563   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.274   4.449   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.604   3.062   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.407   5.722   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.199   3.518   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.654   4.989   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.607   6.119   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.106   5.777   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.062   7.590   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.016   8.720   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.471  10.191   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.424  11.321   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.879  12.792   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.381  13.134   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.428  12.004   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.973  10.533   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.327   2.470   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.098   3.803   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.798   2.015   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      11.211   0.934   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.938   0.068   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.166  -1.455   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      11.599  -2.019   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.467   0.523   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.007  -0.919   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.597  -0.886   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       8.449  -2.168   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4   46                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7   17                                             
CONECT    6    5                                                            
CONECT    7    5    8   13                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8                                                       
CONECT   13    7   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16    2    5   18                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   44                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26   37                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   25   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   19   45   46                                             
CONECT   45   44                                                            
CONECT   46   44    3   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₈O₁₁

Average Mass

646.6890 Da

Monoisotopic Mass

646.24141 Da

IUPAC Name

(1S,3R,4R,5R,8S,9S,11S,13S,14R)-4-(acetyloxy)-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.0^{1,13}.0^{3,9}]octadecan-5-yl (2E)-3-phenylprop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1[C@@H](OC(=O)\C=C\C2=CC=CC=C2)C(C)(C)O[C@H](C=O)[C@]2(C)[C@H]1O[C@]13CC(=O)O[C@@H](C4=COC=C4)[C@]1(C)C[C@@H](C3=C)C2=O

InChI Identifier

InChI=1S/C36H38O11/c1-20-24-16-34(5)30(23-14-15-42-19-23)45-27(40)17-36(20,34)47-32-28(43-21(2)38)31(44-26(39)13-12-22-10-8-7-9-11-22)33(3,4)46-25(18-37)35(32,6)29(24)41/h7-15,18-19,24-25,28,30-32H,1,16-17H2,2-6H3/b13-12+/t24-,25+,28-,30-,31+,32-,34-,35-,36-/m0/s1

InChI Key

UFKGYGLEFOYVQH-PESQWFKOSA-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 cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid esters

Direct Parent

Cinnamic acid esters

Alternative Parents

Substituents

Cinnamic acid ester
Tricarboxylic acid or derivatives
Styrene
Delta valerolactone
Fatty acid ester
Delta_valerolactone
Oxepane
Monocyclic benzene moiety
Oxane
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Heteroaromatic compound
Furan
Carboxylic acid ester
Lactone
Ketone
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Dialkyl ether
Ether
Organic oxygen compound
Aldehyde
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
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	3.87	ALOGPS
logP	4.55	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	13.59	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	144.64 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	164.06 m³·mol⁻¹	ChemAxon
Polarizability	64.92 Å³	ChemAxon
Number of Rings	6	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

C00038009

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

101023212

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3r,4r,5r,8s,9s,11s,13s,14s)-4-(acetyloxy)-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.0¹,¹³.0³,⁹]octadecan-5-yl (2e)-3-phenylprop-2-enoate (NP0169778)

MOL for NP0169778 ((1s,3r,4r,5r,8s,9s,11s,13s,14s)-4-(acetyloxy)-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.0¹,¹³.0³,⁹]octadecan-5-yl (2e)-3-phenylprop-2-enoate)

3D MOL for NP0169778 ((1s,3r,4r,5r,8s,9s,11s,13s,14s)-4-(acetyloxy)-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.0¹,¹³.0³,⁹]octadecan-5-yl (2e)-3-phenylprop-2-enoate)

3D SDF for NP0169778 ((1s,3r,4r,5r,8s,9s,11s,13s,14s)-4-(acetyloxy)-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.0¹,¹³.0³,⁹]octadecan-5-yl (2e)-3-phenylprop-2-enoate)

3D-SDF for NP0169778 ((1s,3r,4r,5r,8s,9s,11s,13s,14s)-4-(acetyloxy)-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.0¹,¹³.0³,⁹]octadecan-5-yl (2e)-3-phenylprop-2-enoate)

PDB for NP0169778 ((1s,3r,4r,5r,8s,9s,11s,13s,14s)-4-(acetyloxy)-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.0¹,¹³.0³,⁹]octadecan-5-yl (2e)-3-phenylprop-2-enoate)

3D PDB for NP0169778 ((1s,3r,4r,5r,8s,9s,11s,13s,14s)-4-(acetyloxy)-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.0¹,¹³.0³,⁹]octadecan-5-yl (2e)-3-phenylprop-2-enoate)

SMILES for NP0169778 ((1s,3r,4r,5r,8s,9s,11s,13s,14s)-4-(acetyloxy)-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.0¹,¹³.0³,⁹]octadecan-5-yl (2e)-3-phenylprop-2-enoate)

INCHI for NP0169778 ((1s,3r,4r,5r,8s,9s,11s,13s,14s)-4-(acetyloxy)-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.0¹,¹³.0³,⁹]octadecan-5-yl (2e)-3-phenylprop-2-enoate)

Structure for NP0169778 ((1s,3r,4r,5r,8s,9s,11s,13s,14s)-4-(acetyloxy)-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.0¹,¹³.0³,⁹]octadecan-5-yl (2e)-3-phenylprop-2-enoate)

3D Structure for NP0169778 ((1s,3r,4r,5r,8s,9s,11s,13s,14s)-4-(acetyloxy)-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.0¹,¹³.0³,⁹]octadecan-5-yl (2e)-3-phenylprop-2-enoate)