NP-MRD: Showing NP-Card for 2,22-dihydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.0⁴,¹⁶.0⁶,¹⁴.0⁷,¹².0²²,³¹.0²³,²⁸]hentriaconta-2,4(16),5,7(12),14,23-hexaene-17,25-dione (NP0205229)

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Record Information

Version

2.0

Created at

2022-09-05 01:05:32 UTC

Updated at

2022-09-05 01:05:33 UTC

NP-MRD ID

NP0205229

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,22-dihydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.0⁴,¹⁶.0⁶,¹⁴.0⁷,¹².0²²,³¹.0²³,²⁸]hentriaconta-2,4(16),5,7(12),14,23-hexaene-17,25-dione

Description

2,22-Dihydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.0⁴,¹⁶.0⁶,¹⁴.0⁷,¹².0²²,³¹.0²³,²⁸]Hentriaconta-2,4(16),5,7(12),14,23-hexaene-17,25-dione 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. Based on a literature review very few articles have been published on 2,22-dihydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.0⁴,¹⁶.0⁶,¹⁴.0⁷,¹².0²²,³¹.0²³,²⁸]Hentriaconta-2,4(16),5,7(12),14,23-hexaene-17,25-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052203052D          

 45 51  0  0  0  0            999 V2000
   10.7575    2.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0331    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7510    2.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2194    3.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9307    4.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4556    4.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0124    5.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2137    5.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    5.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7874    5.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7369    4.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4247    4.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1631    4.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2954    4.0429    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
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
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M  END

     RDKit          3D

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 18 59  1  0
 18 60  1  0
 18 61  1  0
 25 68  1  0
M  END


  Mrv1652309052203052D          

 45 51  0  0  0  0            999 V2000
   10.7575    2.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0331    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7510    2.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2194    3.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9307    4.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4556    4.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0124    5.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2137    5.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    5.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7874    5.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7369    4.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4247    4.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1631    4.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1189    3.9924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2954    4.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9336    3.3015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7489    4.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5913    3.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994    5.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1116    5.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3732    5.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3226    4.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    5.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842    4.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8964    4.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580    4.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701    4.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074    3.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    3.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0011    4.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370    2.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6306    2.9087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953    3.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5337    3.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216    3.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9599    3.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0105    4.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2992    3.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4174    6.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2409    5.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6027    6.7218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2692    4.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2622    5.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0804    4.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5580    3.8762    0.0000 O   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  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  5 13  1  0  0  0  0
 14 11  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 22 37  1  0  0  0  0
 17 37  1  0  0  0  0
 37 38  1  0  0  0  0
 19 39  1  0  0  0  0
 39 40  1  0  0  0  0
 10 40  1  0  0  0  0
 40 41  2  0  0  0  0
  6 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
  2 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0205229

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)C1OC2CCC3(C)C(O)(CCC4CC(=O)C5=C(C=C6C(CC7=C6CC(C)(C)OC7(C)C)=C5)N=C(O)C34C)C2=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H47NO7/c1-32(2)18-23-21-16-26-22(13-19(21)14-24(23)34(5,6)45-32)27(39)15-20-9-12-37(43)25-17-28(40)30(33(3,4)42)44-29(25)10-11-35(37,7)36(20,8)31(41)38-26/h13,16-17,20,29-30,42-43H,9-12,14-15,18H2,1-8H3,(H,38,41)

> <INCHI_KEY>
BNEJPYPRABKVPF-UHFFFAOYSA-N

> <FORMULA>
C37H47NO7

> <MOLECULAR_WEIGHT>
617.783

> <EXACT_MASS>
617.335252857

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
69.32567073989038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,22-dihydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.0^{4,16}.0^{6,14}.0^{7,12}.0^{22,31}.0^{23,28}]hentriaconta-2,4(16),5,7(12),14,23-hexaene-17,25-dione

> <JCHEM_LOGP>
4.678506260666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.572705659368854

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.841613910473925

> <JCHEM_PKA_STRONGEST_BASIC>
1.0160807959616784

> <JCHEM_POLAR_SURFACE_AREA>
125.65000000000002

> <JCHEM_REFRACTIVITY>
173.76470000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,22-dihydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.0^{4,16}.0^{6,14}.0^{7,12}.0^{22,31}.0^{23,28}]hentriaconta-2,4(16),5,7(12),14,23-hexaene-17,25-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      20.081   4.596   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.595   6.048   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.935   5.289   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.076   6.302   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.537   7.745   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.517   8.933   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.690  10.232   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.199   9.846   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.915  10.697   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.536  10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.442   8.473   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.726   7.622   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.105   8.309   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      13.289   7.452   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      11.751   7.547   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.076   6.163   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.731   8.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.437   7.189   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.826  10.238   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.542  11.088   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.163  10.401   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.069   8.864   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.785   9.714   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.691   8.177   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.407   9.027   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.028   8.340   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.744   9.191   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.934   6.803   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.556   6.116   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.869   7.495   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.242   4.738   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.177   5.430   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.218   5.953   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.596   6.640   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.880   5.790   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.259   6.476   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.353   8.014   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.892   6.571   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.979  11.258   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.516  11.163   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      14.192  12.547   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      21.036   8.678   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.023  10.218   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      22.550   8.959   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      21.575   7.236   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   45                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7   42                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   40                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8    5                                                  
CONECT   14   11   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   37                                             
CONECT   18   17                                                            
CONECT   19   17   20   39                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   37                                             
CONECT   23   22                                                            
CONECT   24   22   25   34                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   28   34                                                       
CONECT   34   33   24   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   22   17   38                                             
CONECT   38   37                                                            
CONECT   39   19   40                                                       
CONECT   40   39   10   41                                                  
CONECT   41   40                                                            
CONECT   42    6   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42    2                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₇NO₇

Average Mass

617.7830 Da

Monoisotopic Mass

617.33525 Da

IUPAC Name

2,22-dihydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.0^{4,16}.0^{6,14}.0^{7,12}.0^{22,31}.0^{23,28}]hentriaconta-2,4(16),5,7(12),14,23-hexaene-17,25-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)(O)C1OC2CCC3(C)C(O)(CCC4CC(=O)C5=C(C=C6C(CC7=C6CC(C)(C)OC7(C)C)=C5)N=C(O)C34C)C2=CC1=O

InChI Identifier

InChI=1S/C37H47NO7/c1-32(2)18-23-21-16-26-22(13-19(21)14-24(23)34(5,6)45-32)27(39)15-20-9-12-37(43)25-17-28(40)30(33(3,4)42)44-29(25)10-11-35(37,7)36(20,8)31(41)38-26/h13,16-17,20,29-30,42-43H,9-12,14-15,18H2,1-8H3,(H,38,41)

InChI Key

BNEJPYPRABKVPF-UHFFFAOYSA-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 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
Naphthalene
Indene
Aryl alkyl ketone
Aryl ketone
Dihydropyranone
Benzenoid
Pyran
Vinylogous amide
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Secondary carboxylic acid amide
Lactam
Ketone
Carboxamide group
Oxacycle
Azacycle
Ether
Dialkyl ether
Carboxylic acid derivative
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	4.68	ChemAxon
pKa (Strongest Acidic)	4.84	ChemAxon
pKa (Strongest Basic)	1.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	125.65 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	173.76 m³·mol⁻¹	ChemAxon
Polarizability	69.33 Å³	ChemAxon
Number of Rings	7	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

162814227

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,22-dihydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.0⁴,¹⁶.0⁶,¹⁴.0⁷,¹².0²²,³¹.0²³,²⁸]hentriaconta-2,4(16),5,7(12),14,23-hexaene-17,25-dione (NP0205229)

MOL for NP0205229 (2,22-dihydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.0⁴,¹⁶.0⁶,¹⁴.0⁷,¹².0²²,³¹.0²³,²⁸]hentriaconta-2,4(16),5,7(12),14,23-hexaene-17,25-dione)

3D MOL for NP0205229 (2,22-dihydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.0⁴,¹⁶.0⁶,¹⁴.0⁷,¹².0²²,³¹.0²³,²⁸]hentriaconta-2,4(16),5,7(12),14,23-hexaene-17,25-dione)

3D SDF for NP0205229 (2,22-dihydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.0⁴,¹⁶.0⁶,¹⁴.0⁷,¹².0²²,³¹.0²³,²⁸]hentriaconta-2,4(16),5,7(12),14,23-hexaene-17,25-dione)

3D-SDF for NP0205229 (2,22-dihydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.0⁴,¹⁶.0⁶,¹⁴.0⁷,¹².0²²,³¹.0²³,²⁸]hentriaconta-2,4(16),5,7(12),14,23-hexaene-17,25-dione)

PDB for NP0205229 (2,22-dihydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.0⁴,¹⁶.0⁶,¹⁴.0⁷,¹².0²²,³¹.0²³,²⁸]hentriaconta-2,4(16),5,7(12),14,23-hexaene-17,25-dione)

3D PDB for NP0205229 (2,22-dihydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.0⁴,¹⁶.0⁶,¹⁴.0⁷,¹².0²²,³¹.0²³,²⁸]hentriaconta-2,4(16),5,7(12),14,23-hexaene-17,25-dione)

SMILES for NP0205229 (2,22-dihydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.0⁴,¹⁶.0⁶,¹⁴.0⁷,¹².0²²,³¹.0²³,²⁸]hentriaconta-2,4(16),5,7(12),14,23-hexaene-17,25-dione)

INCHI for NP0205229 (2,22-dihydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.0⁴,¹⁶.0⁶,¹⁴.0⁷,¹².0²²,³¹.0²³,²⁸]hentriaconta-2,4(16),5,7(12),14,23-hexaene-17,25-dione)

Structure for NP0205229 (2,22-dihydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.0⁴,¹⁶.0⁶,¹⁴.0⁷,¹².0²²,³¹.0²³,²⁸]hentriaconta-2,4(16),5,7(12),14,23-hexaene-17,25-dione)

3D Structure for NP0205229 (2,22-dihydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.0⁴,¹⁶.0⁶,¹⁴.0⁷,¹².0²²,³¹.0²³,²⁸]hentriaconta-2,4(16),5,7(12),14,23-hexaene-17,25-dione)