NP-MRD: Showing NP-Card for (1's,2r,2's,3's,4'r,7's,8'z,10'z,12's,13'r,14's,16'r)-2',12',14',16'-tetrakis(acetyloxy)-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-9'-ylmethyl acetate (NP0193849)

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Record Information

Version

2.0

Created at

2022-09-04 11:24:25 UTC

Updated at

2022-09-04 11:24:25 UTC

NP-MRD ID

NP0193849

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Description

(1's,2r,2's,3's,4'r,7's,8'z,10'z,12's,13'r,14's,16'r)-2',12',14',16'-tetrakis(acetyloxy)-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-9'-ylmethyl acetate is found in Junceella fragilis. Based on a literature review very few articles have been published on [(1'S,2R,2'S,3'S,4'R,7'S,8'Z,10'Z,12'S,13'R,14'S,16'R)-2',12',14',16'-tetrakis(acetyloxy)-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]Heptadecane]-8',10'-dien-9'-yl]methyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042213242D          

 44 47  0  0  1  0            999 V2000
    3.8828    4.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3795    3.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465    3.7607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939    2.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5116    2.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150    3.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7922    3.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692    2.2519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5464    1.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5234    1.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    0.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    0.9175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4553    0.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658    1.5982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9891    0.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744    1.3653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4514    0.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8798    0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8731    0.7080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408    0.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.4041    0.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 21 42  1  1  0  0  0
 42 43  1  0  0  0  0
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 42 44  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309042213242D          

 44 47  0  0  1  0            999 V2000
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    5.1541    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8798    0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1311   -0.7163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    1.6420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2311    2.3227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6336    2.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541    3.1474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4769    3.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3279    4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507    4.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    4.7703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574    3.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489    4.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085    2.2594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9424    2.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    2.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634    2.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537    3.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521    1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    0.8346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1618    0.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392    0.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828   -0.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731    0.7080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408    0.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0848    0.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041    0.0754    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
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
  6 30  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 37 42  1  0  0  0  0
 21 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 44  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0193849

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1C(=O)O[C@H]2\C=C(/COC(C)=O)\C=C/[C@H](OC(C)=O)[C@@]3(C)[C@H](C[C@@H](OC(C)=O)[C@]4(CO4)[C@@H]3[C@H](OC(C)=O)[C@]12O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O14/c1-14-27(36)44-24-10-20(12-38-15(2)31)8-9-21(40-16(3)32)28(7)22(41-17(4)33)11-23(42-18(5)34)29(13-39-29)25(28)26(30(14,24)37)43-19(6)35/h8-10,14,21-26,37H,11-13H2,1-7H3/b9-8-,20-10-/t14-,21-,22-,23+,24-,25+,26-,28-,29+,30-/m0/s1

> <INCHI_KEY>
KICMFMMVBNCZJN-DSMQMYRASA-N

> <FORMULA>
C30H38O14

> <MOLECULAR_WEIGHT>
622.62

> <EXACT_MASS>
622.226155904

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
59.7970448744676

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1'S,2R,2'S,3'S,4'R,7'S,8'Z,10'Z,12'S,13'R,14'S,16'R)-2',12',14',16'-tetrakis(acetyloxy)-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0^{3,7}]heptadecane]-8',10'-dien-9'-yl]methyl acetate

> <JCHEM_LOGP>
-0.6700889593333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.35463015056552

> <JCHEM_PKA_STRONGEST_BASIC>
-3.95588477214264

> <JCHEM_POLAR_SURFACE_AREA>
190.55999999999997

> <JCHEM_REFRACTIVITY>
145.38430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,2'S,3'S,4'R,7'S,8'Z,10'Z,12'S,13'R,14'S,16'R)-2',12',14',16'-tetrakis(acetyloxy)-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0^{3,7}]heptadecane]-8',10'-dien-9'-ylmethyl 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       7.248   7.887   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.308   6.667   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.940   7.020   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.895   5.243   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.422   5.039   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.361   6.259   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.812   5.743   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.769   4.204   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.220   3.687   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      12.177   2.148   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.397   1.208   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.700   1.713   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.183   0.262   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.830   2.983   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.313   1.533   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.352   2.549   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.309   1.009   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.621   0.202   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.976   0.935   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.578  -1.337   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.901   3.065   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.031   4.336   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.916   5.398   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.074   5.875   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.624   6.392   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.345   7.906   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.895   8.423   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.518   8.904   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.014   7.095   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.491   7.530   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.496   4.218   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.626   5.488   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.090   5.370   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.425   3.981   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.220   6.641   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.831   2.829   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.701   1.558   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.035   0.169   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.500   0.051   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.834  -1.338   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.630   1.322   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.236   1.676   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.625   1.011   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.354   0.141   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   30                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    8   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22   42                                                  
CONECT   22   21   23   24   31                                             
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30                                                       
CONECT   30   29    6                                                       
CONECT   31   22   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   37   21   43   44                                             
CONECT   43   42   44                                                       
CONECT   44   43   42                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Value	Source
[(1's,2R,2's,3's,4'r,7's,8'z,10'z,12's,13'r,14's,16'r)-2',12',14',16'-Tetrakis(acetyloxy)-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0,]heptadecane]-8',10'-dien-9'-yl]methyl acetic acid	Generator

Chemical Formula

C₃₀H₃₈O₁₄

Average Mass

622.6200 Da

Monoisotopic Mass

622.22616 Da

IUPAC Name

[(1'S,2R,2'S,3'S,4'R,7'S,8'Z,10'Z,12'S,13'R,14'S,16'R)-2',12',14',16'-tetrakis(acetyloxy)-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0^{3,7}]heptadecane]-8',10'-dien-9'-yl]methyl acetate

Traditional Name

(1'S,2R,2'S,3'S,4'R,7'S,8'Z,10'Z,12'S,13'R,14'S,16'R)-2',12',14',16'-tetrakis(acetyloxy)-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0^{3,7}]heptadecane]-8',10'-dien-9'-ylmethyl acetate

CAS Registry Number

Not Available

SMILES

C[C@H]1C(=O)O[C@H]2\C=C(/COC(C)=O)\C=C/[C@H](OC(C)=O)[C@@]3(C)[C@H](C[C@@H](OC(C)=O)[C@]4(CO4)[C@@H]3[C@H](OC(C)=O)[C@]12O)OC(C)=O

InChI Identifier

InChI=1S/C30H38O14/c1-14-27(36)44-24-10-20(12-38-15(2)31)8-9-21(40-16(3)32)28(7)22(41-17(4)33)11-23(42-18(5)34)29(13-39-29)25(28)26(30(14,24)37)43-19(6)35/h8-10,14,21-26,37H,11-13H2,1-7H3/b9-8-,20-10-/t14-,21-,22-,23+,24-,25+,26-,28-,29+,30-/m0/s1

InChI Key

KICMFMMVBNCZJN-DSMQMYRASA-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
Junceella fragilis	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	-0.67	ChemAxon
pKa (Strongest Acidic)	12.35	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	190.56 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	145.38 m³·mol⁻¹	ChemAxon
Polarizability	59.8 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

163070908

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1's,2r,2's,3's,4'r,7's,8'z,10'z,12's,13'r,14's,16'r)-2',12',14',16'-tetrakis(acetyloxy)-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-9'-ylmethyl acetate (NP0193849)

MOL for NP0193849 ((1's,2r,2's,3's,4'r,7's,8'z,10'z,12's,13'r,14's,16'r)-2',12',14',16'-tetrakis(acetyloxy)-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-9'-ylmethyl acetate)

3D MOL for NP0193849 ((1's,2r,2's,3's,4'r,7's,8'z,10'z,12's,13'r,14's,16'r)-2',12',14',16'-tetrakis(acetyloxy)-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-9'-ylmethyl acetate)

3D SDF for NP0193849 ((1's,2r,2's,3's,4'r,7's,8'z,10'z,12's,13'r,14's,16'r)-2',12',14',16'-tetrakis(acetyloxy)-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-9'-ylmethyl acetate)

3D-SDF for NP0193849 ((1's,2r,2's,3's,4'r,7's,8'z,10'z,12's,13'r,14's,16'r)-2',12',14',16'-tetrakis(acetyloxy)-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-9'-ylmethyl acetate)

PDB for NP0193849 ((1's,2r,2's,3's,4'r,7's,8'z,10'z,12's,13'r,14's,16'r)-2',12',14',16'-tetrakis(acetyloxy)-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-9'-ylmethyl acetate)

3D PDB for NP0193849 ((1's,2r,2's,3's,4'r,7's,8'z,10'z,12's,13'r,14's,16'r)-2',12',14',16'-tetrakis(acetyloxy)-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-9'-ylmethyl acetate)

SMILES for NP0193849 ((1's,2r,2's,3's,4'r,7's,8'z,10'z,12's,13'r,14's,16'r)-2',12',14',16'-tetrakis(acetyloxy)-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-9'-ylmethyl acetate)

INCHI for NP0193849 ((1's,2r,2's,3's,4'r,7's,8'z,10'z,12's,13'r,14's,16'r)-2',12',14',16'-tetrakis(acetyloxy)-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-9'-ylmethyl acetate)

Structure for NP0193849 ((1's,2r,2's,3's,4'r,7's,8'z,10'z,12's,13'r,14's,16'r)-2',12',14',16'-tetrakis(acetyloxy)-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-9'-ylmethyl acetate)

3D Structure for NP0193849 ((1's,2r,2's,3's,4'r,7's,8'z,10'z,12's,13'r,14's,16'r)-2',12',14',16'-tetrakis(acetyloxy)-3'-hydroxy-4',13'-dimethyl-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-9'-ylmethyl acetate)