NP-MRD: Showing NP-Card for (17R,20S,22R)-5β,6β-epoxy-4β-hydroxy-1-oxowitha-2,23,25(27)-trienolide (NP0332461)

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Record Information

Version

2.0

Created at

2024-01-31 00:04:01 UTC

Updated at

2025-06-11 02:41:05 UTC

NP-MRD ID

NP0332461

Natural Product DOI

https://doi.org/10.57994/1705

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

(17R,20S,22R)-5β,6β-epoxy-4β-hydroxy-1-oxowitha-2,23,25(27)-trienolide belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. Based on a literature review very few articles have been published on (17R,20S,22R)-5β,6β-epoxy-4β-hydroxy-1-oxowitha-2,23,25(27)-trienolide.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01312400042D          

 39 44  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
    0.6168    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
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END


  Mrv2104 01312400042D          

 39 44  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
    0.6168    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
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332461

> <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](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/C28H36O5/c1-14-12-21(32-25(31)15(14)2)16(3)18-6-7-19-17-13-24-28(33-24)23(30)9-8-22(29)27(28,5)20(17)10-11-26(18,19)4/h8-9,12,16-21,23-24,30H,2,6-7,10-11,13H2,1,3-5H3/t16-,17-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1

> <INCHI_KEY>
BDLDFFFALBTBNR-NSYRIIBJSA-N

> <FORMULA>
C28H36O5

> <MOLECULAR_WEIGHT>
452.591

> <EXACT_MASS>
452.256274259

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
50.369850615676725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
4.714664744666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.457071347213928

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4735884459454325

> <JCHEM_POLAR_SURFACE_AREA>
76.13

> <JCHEM_REFRACTIVITY>
125.31009999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

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

> <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       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   39  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   38                                             
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   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   25   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₆O₅

Average Mass

452.5910 Da

Monoisotopic Mass

452.25627 Da

IUPAC Name

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

Traditional Name

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

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](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/C28H36O5/c1-14-12-21(32-25(31)15(14)2)16(3)18-6-7-19-17-13-24-28(33-24)23(30)9-8-22(29)27(28,5)20(17)10-11-26(18,19)4/h8-9,12,16-21,23-24,30H,2,6-7,10-11,13H2,1,3-5H3/t16-,17-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1

InChI Key

BDLDFFFALBTBNR-NSYRIIBJSA-N

Experimental Spectra

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

Description

This compound belongs to the class of organic compounds known as vitamin d and derivatives. These are compounds containing a secosteroid backbone, usually secoergostane or secocholestane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Vitamin D and derivatives

Direct Parent

Vitamin D and derivatives

Alternative Parents

Substituents

Triterpenoid
Ergostane-skeleton
Steroid lactone
Steroid ester
5,6-epoxysteroid
Fatty alcohol ester
Cyclohexenone
Oxepane
Dihydropyranone
Pyran
Alpha,beta-unsaturated ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Enone
Acryloyl-group
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.71	ChemAxon
pKa (Strongest Acidic)	13.46	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.13 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	125.31 m³·mol⁻¹	ChemAxon
Polarizability	50.37 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

Showing NP-Card for (17R,20S,22R)-5β,6β-epoxy-4β-hydroxy-1-oxowitha-2,23,25(27)-trienolide (NP0332461)

MOL for NP0332461 ((17R,20S,22R)-5β,6β-epoxy-4β-hydroxy-1-oxowitha-2,23,25(27)-trienolide)

3D MOL for NP0332461 ((17R,20S,22R)-5β,6β-epoxy-4β-hydroxy-1-oxowitha-2,23,25(27)-trienolide)

3D SDF for NP0332461 ((17R,20S,22R)-5β,6β-epoxy-4β-hydroxy-1-oxowitha-2,23,25(27)-trienolide)

3D-SDF for NP0332461 ((17R,20S,22R)-5β,6β-epoxy-4β-hydroxy-1-oxowitha-2,23,25(27)-trienolide)

PDB for NP0332461 ((17R,20S,22R)-5β,6β-epoxy-4β-hydroxy-1-oxowitha-2,23,25(27)-trienolide)

3D PDB for NP0332461 ((17R,20S,22R)-5β,6β-epoxy-4β-hydroxy-1-oxowitha-2,23,25(27)-trienolide)

SMILES for NP0332461 ((17R,20S,22R)-5β,6β-epoxy-4β-hydroxy-1-oxowitha-2,23,25(27)-trienolide)

INCHI for NP0332461 ((17R,20S,22R)-5β,6β-epoxy-4β-hydroxy-1-oxowitha-2,23,25(27)-trienolide)

Structure for NP0332461 ((17R,20S,22R)-5β,6β-epoxy-4β-hydroxy-1-oxowitha-2,23,25(27)-trienolide)

3D Structure for NP0332461 ((17R,20S,22R)-5β,6β-epoxy-4β-hydroxy-1-oxowitha-2,23,25(27)-trienolide)