NP-MRD: Showing NP-Card for (2s,3r,8r,12s,15s,22s)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-one (NP0197725)

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Record Information

Version

2.0

Created at

2022-09-04 16:02:21 UTC

Updated at

2022-09-04 16:02:22 UTC

NP-MRD ID

NP0197725

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,8r,12s,15s,22s)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-one

Description

Shearinine B belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. (2s,3r,8r,12s,15s,22s)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-one is found in Penicillium miczynskii. Based on a literature review very few articles have been published on Shearinine B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042218022D          

 43 50  0  0  1  0            999 V2000
    8.8065    1.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0156    1.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1933    1.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6216    0.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 10 42  1  0  0  0  0
 22 42  1  0  0  0  0
 42 43  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309042218022D          

 43 50  0  0  1  0            999 V2000
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    9.7652    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1933    1.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8404    0.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0501    0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3454    0.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6216    0.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8430    0.4145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3428   -0.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122   -0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073   -1.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0311   -0.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8096   -0.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3098   -0.3332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1321   -0.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0555   -1.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9277   -0.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4849    0.4798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3120   -1.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335   -1.3031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8097   -1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049   -1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240   -0.4453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4002   -0.8412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192   -0.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093    0.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7331   -0.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0097    0.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6950    1.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998    1.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239    0.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7335    1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383    0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621    1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478   -0.0494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5716    0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5525   -0.4783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9054    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  6 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  2 20  1  0  0  0  0
 11 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 27 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 10 42  1  0  0  0  0
 22 42  1  0  0  0  0
 42 43  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0197725

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)[C@H]1OC2CC[C@]3(C)[C@]4(C)[C@H](CC5=C4NC4=CC6=C(C[C@H]7C6=CC(C)(C)OC7(C)C)C=C54)CC[C@@]3(O)C2=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H47NO5/c1-32(2)18-24-21-16-27-22(13-19(21)14-25(24)34(5,6)43-32)23-15-20-9-12-37(41)26-17-28(39)31(33(3,4)40)42-29(26)10-11-35(37,7)36(20,8)30(23)38-27/h13,16-18,20,25,29,31,38,40-41H,9-12,14-15H2,1-8H3/t20-,25-,29?,31-,35+,36+,37+/m0/s1

> <INCHI_KEY>
JNCCSFRDVVNJKT-PYUGHZSMSA-N

> <FORMULA>
C37H47NO5

> <MOLECULAR_WEIGHT>
585.785

> <EXACT_MASS>
585.345423617

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
69.62159674878839

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,8R,12S,15S,22S)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0^{2,15}.0^{3,12}.0^{6,11}.0^{18,30}.0^{20,28}.0^{22,27}]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-one

> <JCHEM_LOGP>
5.299040426333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.266161846105742

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.558943464058938

> <JCHEM_PKA_STRONGEST_BASIC>
-3.178614806490442

> <JCHEM_POLAR_SURFACE_AREA>
91.78

> <JCHEM_REFRACTIVITY>
168.8762

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,8R,12S,15S,22S)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0^{2,15}.0^{3,12}.0^{6,11}.0^{18,30}.0^{20,28}.0^{22,27}]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-one

> <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      16.439   3.652   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.829   2.162   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.228   2.805   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.294   2.036   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.635   0.644   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.160   0.203   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.845   1.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.494   0.264   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       9.040   0.774   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       8.107  -0.451   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.983  -1.717   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.458  -1.275   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.774  -2.076   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.125  -1.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.578  -1.847   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.512  -0.622   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.047  -0.496   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.904  -2.030   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.532  -0.903   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      17.705   0.896   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.049  -2.942   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.596  -2.432   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.245  -3.171   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.929  -2.371   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.965  -0.831   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.614  -1.570   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.649  -0.031   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.298  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.017   0.031   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.369  -0.708   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.018   1.571   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.297   2.371   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.613   3.172   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.497   3.687   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.098   1.056   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.369   2.310   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.685   1.509   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.036   2.248   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.351   1.447   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.316  -0.092   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.667   0.647   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.631  -0.893   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.290   0.499   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   20                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   16                                                  
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   42                                                  
CONECT   11   10   12   21                                                  
CONECT   12   11    8   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13    6   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15    5   17                                                  
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17    2                                                       
CONECT   21   11   22                                                       
CONECT   22   21   23   42                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   40                                             
CONECT   26   25                                                            
CONECT   27   25   28   37                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36   31   37                                                       
CONECT   37   36   27   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   25   41   42                                             
CONECT   41   40                                                            
CONECT   42   40   10   22   43                                             
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₇NO₅

Average Mass

585.7850 Da

Monoisotopic Mass

585.34542 Da

IUPAC Name

(2S,3R,8R,12S,15S,22S)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0^{2,15}.0^{3,12}.0^{6,11}.0^{18,30}.0^{20,28}.0^{22,27}]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)(O)[C@H]1OC2CC[C@]3(C)[C@]4(C)[C@H](CC5=C4NC4=CC6=C(C[C@H]7C6=CC(C)(C)OC7(C)C)C=C54)CC[C@@]3(O)C2=CC1=O

InChI Identifier

InChI=1S/C37H47NO5/c1-32(2)18-24-21-16-27-22(13-19(21)14-25(24)34(5,6)43-32)23-15-20-9-12-37(41)26-17-28(39)31(33(3,4)40)42-29(26)10-11-35(37,7)36(20,8)30(23)38-27/h13,16-18,20,25,29,31,38,40-41H,9-12,14-15H2,1-8H3/t20-,25-,29?,31-,35+,36+,37+/m0/s1

InChI Key

JNCCSFRDVVNJKT-PYUGHZSMSA-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
Penicillium miczynskii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
3-alkylindole
Naphthalene
Indole or derivatives
Indole
Indane
Dihydropyranone
Benzenoid
Pyran
Heteroaromatic compound
Tertiary alcohol
Pyrrole
Cyclic alcohol
Cyclic ketone
Ketone
Oxacycle
Azacycle
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	5.3	ChemAxon
pKa (Strongest Acidic)	13.56	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	91.78 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	168.88 m³·mol⁻¹	ChemAxon
Polarizability	69.62 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	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

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PubChem Compound

132566838

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References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,8r,12s,15s,22s)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-one (NP0197725)

MOL for NP0197725 ((2s,3r,8r,12s,15s,22s)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-one)

3D MOL for NP0197725 ((2s,3r,8r,12s,15s,22s)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-one)

3D SDF for NP0197725 ((2s,3r,8r,12s,15s,22s)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-one)

3D-SDF for NP0197725 ((2s,3r,8r,12s,15s,22s)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-one)

PDB for NP0197725 ((2s,3r,8r,12s,15s,22s)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-one)

3D PDB for NP0197725 ((2s,3r,8r,12s,15s,22s)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-one)

SMILES for NP0197725 ((2s,3r,8r,12s,15s,22s)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-one)

INCHI for NP0197725 ((2s,3r,8r,12s,15s,22s)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-one)

Structure for NP0197725 ((2s,3r,8r,12s,15s,22s)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-one)

3D Structure for NP0197725 ((2s,3r,8r,12s,15s,22s)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-one)