NP-MRD: Showing NP-Card for (17R,20S,22R)-5β,6β-epoxy-4β-acetoxy-1-oxowitha-2,23,25(27)-trienolide (NP0332460)

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Record Information

Version

2.0

Created at

2024-01-31 00:00:41 UTC

Updated at

2024-09-03 04:19:18 UTC

NP-MRD ID

NP0332460

Natural Product DOI

https://doi.org/10.57994/1704

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(17R,20S,22R)-5β,6β-epoxy-4β-acetoxy-1-oxowitha-2,23,25(27)-trienolide

Description

Based on a literature review very few articles have been published on (17R,20S,22R)-5β,6β-epoxy-4β-acetoxy-1-oxowitha-2,23,25(27)-trienolide.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01312400002D          

 42 47  0  0  1  0            999 V2000
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3192    2.0912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.3939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1492    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4601    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9537    1.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2646    1.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365    1.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2773    2.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6555    3.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5147    3.5067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9956    1.5527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8653    2.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1168    0.6790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7729    1.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    0.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8683    0.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   -0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241   -0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    0.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9895    3.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  3 10  1  0  0  0  0
  7 11  2  0  0  0  0
  6 12  2  0  0  0  0
  2 13  1  1  0  0  0
 14  2  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  6  0  0  0
 20 18  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 20  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  0  0  0  0
 18 31  1  0  0  0  0
 31 14  1  0  0  0  0
 31 32  1  1  0  0  0
 24 33  1  1  0  0  0
 23 33  1  1  0  0  0
 24 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 25 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END


  Mrv2104 01312400002D          

 42 47  0  0  1  0            999 V2000
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3192    2.0912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.3939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1492    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4601    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9537    1.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2646    1.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365    1.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2773    2.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6555    3.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5147    3.5067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9956    1.5527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8653    2.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1168    0.6790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7729    1.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    0.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8683    0.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   -0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241   -0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    0.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9895    3.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  3 10  1  0  0  0  0
  7 11  2  0  0  0  0
  6 12  2  0  0  0  0
  2 13  1  1  0  0  0
 14  2  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  6  0  0  0
 20 18  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 20  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  0  0  0  0
 18 31  1  0  0  0  0
 31 14  1  0  0  0  0
 31 32  1  1  0  0  0
 24 33  1  1  0  0  0
 23 33  1  1  0  0  0
 24 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 25 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332460

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](C)([C@@]1([H])CC[C@@]2([H])[C@]3([H])C[C@H]4O[C@]44[C@@H](OC(C)=O)C=CC(=O)[C@]4(C)[C@@]3([H])CC[C@]12C)[C@]1([H])OC(=O)C(=C)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O6/c1-15-13-23(35-27(33)16(15)2)17(3)20-7-8-21-19-14-26-30(36-26)25(34-18(4)31)10-9-24(32)29(30,6)22(19)11-12-28(20,21)5/h9-10,13,17,19-23,25-26H,2,7-8,11-12,14H2,1,3-6H3/t17-,19-,20+,21-,22-,23+,25-,26+,28+,29-,30+/m0/s1

> <INCHI_KEY>
NKSNJEDSHYOPQD-QZOJIDNLSA-N

> <FORMULA>
C30H38O6

> <MOLECULAR_WEIGHT>
494.628

> <EXACT_MASS>
494.266838944

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
54.7611325409206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,6S,7S,9R,11S,12S,15R,16S)-2,16-dimethyl-15-[(1S)-1-[(2S)-4-methyl-5-methylidene-6-oxo-5,6-dihydro-2H-pyran-2-yl]ethyl]-3-oxo-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-6-yl acetate

> <JCHEM_LOGP>
5.155790154999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.526169353817997

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2495955687054625

> <JCHEM_POLAR_SURFACE_AREA>
82.19999999999999

> <JCHEM_REFRACTIVITY>
134.46159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,6S,7S,9R,11S,12S,15R,16S)-2,16-dimethyl-15-[(1S)-1-[(2S)-4-methyl-5-methylidene-6-oxo-2H-pyran-2-yl]ethyl]-3-oxo-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-6-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-JAN-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-JAN-24         0                                  
HETATM    1  C   UNK     0      10.635   6.757   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.216   5.330   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.741   5.119   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0      11.796   3.904   0.000  0.00  0.00           H+0
HETATM    5  O   UNK     0      13.686   6.335   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      15.212   6.125   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.792   4.698   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.847   3.482   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.427   2.056   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.321   3.693   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.318   4.487   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.157   7.340   0.000  0.00  0.00           O+0
HETATM   13  H   UNK     0      12.161   6.546   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       9.325   2.898   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0       7.215   3.893   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0       7.685   1.267   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0       5.176   2.174   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0       6.222   5.071   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.403   5.550   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.137   0.454   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.621   0.183   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.105  -0.088   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.418  -1.536   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.888   1.089   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.714   5.977   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13   14                                             
CONECT    3    2    4    5   10                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    3                                                       
CONECT   11    7                                                            
CONECT   12    6                                                            
CONECT   13    2                                                            
CONECT   14    2   15   16   31                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   31                                             
CONECT   19   18                                                            
CONECT   20   18   21   22   27                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   33                                                  
CONECT   24   23   25   33   34                                             
CONECT   25   24   26   27   41                                             
CONECT   26   25                                                            
CONECT   27   25   20   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   18   14   32                                             
CONECT   32   31                                                            
CONECT   33   24   23                                                       
CONECT   34   24   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   25   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₈O₆

Average Mass

494.6280 Da

Monoisotopic Mass

494.26684 Da

IUPAC Name

(1S,2R,6S,7S,9R,11S,12S,15R,16S)-2,16-dimethyl-15-[(1S)-1-[(2S)-4-methyl-5-methylidene-6-oxo-5,6-dihydro-2H-pyran-2-yl]ethyl]-3-oxo-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-6-yl acetate

Traditional Name

(1S,2R,6S,7S,9R,11S,12S,15R,16S)-2,16-dimethyl-15-[(1S)-1-[(2S)-4-methyl-5-methylidene-6-oxo-2H-pyran-2-yl]ethyl]-3-oxo-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-6-yl acetate

CAS Registry Number

Not Available

SMILES

[H][C@](C)([C@@]1([H])CC[C@@]2([H])[C@]3([H])C[C@H]4O[C@]44[C@@H](OC(C)=O)C=CC(=O)[C@]4(C)[C@@]3([H])CC[C@]12C)[C@]1([H])OC(=O)C(=C)C(C)=C1

InChI Identifier

InChI=1S/C30H38O6/c1-15-13-23(35-27(33)16(15)2)17(3)20-7-8-21-19-14-26-30(36-26)25(34-18(4)31)10-9-24(32)29(30,6)22(19)11-12-28(20,21)5/h9-10,13,17,19-23,25-26H,2,7-8,11-12,14H2,1,3-6H3/t17-,19-,20+,21-,22-,23+,25-,26+,28+,29-,30+/m0/s1

InChI Key

NKSNJEDSHYOPQD-QZOJIDNLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	wijeratn@arizona.edu	The University of Arizona	Kithsiri Wijeratne	2024-01-31	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	wijeratn@arizona.edu	The University of Arizona	Kithsiri Wijeratne	2024-01-31	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	wijeratn@arizona.edu	The University of Arizona	Kithsiri Wijeratne	2024-01-31	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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	5.16	ChemAxon
pKa (Strongest Acidic)	13.53	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	82.2 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	134.46 m³·mol⁻¹	ChemAxon
Polarizability	54.76 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	No	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (17R,20S,22R)-5β,6β-epoxy-4β-acetoxy-1-oxowitha-2,23,25(27)-trienolide (NP0332460)

MOL for NP0332460 ((17R,20S,22R)-5β,6β-epoxy-4β-acetoxy-1-oxowitha-2,23,25(27)-trienolide)

3D MOL for NP0332460 ((17R,20S,22R)-5β,6β-epoxy-4β-acetoxy-1-oxowitha-2,23,25(27)-trienolide)

3D SDF for NP0332460 ((17R,20S,22R)-5β,6β-epoxy-4β-acetoxy-1-oxowitha-2,23,25(27)-trienolide)

3D-SDF for NP0332460 ((17R,20S,22R)-5β,6β-epoxy-4β-acetoxy-1-oxowitha-2,23,25(27)-trienolide)

PDB for NP0332460 ((17R,20S,22R)-5β,6β-epoxy-4β-acetoxy-1-oxowitha-2,23,25(27)-trienolide)

3D PDB for NP0332460 ((17R,20S,22R)-5β,6β-epoxy-4β-acetoxy-1-oxowitha-2,23,25(27)-trienolide)

SMILES for NP0332460 ((17R,20S,22R)-5β,6β-epoxy-4β-acetoxy-1-oxowitha-2,23,25(27)-trienolide)

INCHI for NP0332460 ((17R,20S,22R)-5β,6β-epoxy-4β-acetoxy-1-oxowitha-2,23,25(27)-trienolide)

Structure for NP0332460 ((17R,20S,22R)-5β,6β-epoxy-4β-acetoxy-1-oxowitha-2,23,25(27)-trienolide)

3D Structure for NP0332460 ((17R,20S,22R)-5β,6β-epoxy-4β-acetoxy-1-oxowitha-2,23,25(27)-trienolide)