NP-MRD: Showing NP-Card for 23-hydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosane-5,14,19,24-tetrone (NP0196844)

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Record Information

Version

2.0

Created at

2022-09-04 14:59:49 UTC

Updated at

2022-09-04 14:59:49 UTC

NP-MRD ID

NP0196844

Secondary Accession Numbers

None

Natural Product Identification

Common Name

23-hydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosane-5,14,19,24-tetrone

Description

23-Hydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]Nonacosane-5,14,19,24-tetrone belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. 23-hydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosane-5,14,19,24-tetrone is found in Schisandra propinqua. 23-Hydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]Nonacosane-5,14,19,24-tetrone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171515002D          

 40 47  0  0  0  0            999 V2000
    3.3949   -0.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3636    0.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711    0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9401    2.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068    2.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2194    1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214    1.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    1.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9589    0.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 38  1  0  0  0  0
 38 39  1  0  0  0  0
  5 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004171515002D          

 40 47  0  0  0  0            999 V2000
    3.3949   -0.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4976    2.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977    3.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401    0.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609    0.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795    0.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976    1.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3383    0.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201   -0.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331   -0.9189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314   -1.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234   -2.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7173   -1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8872   -2.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250   -0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   -1.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750   -1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0183   -0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8388   -0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015   -0.9261    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
  3  4  1  0  0  0  0
  4  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  2  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  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
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
  7 38  1  0  0  0  0
 38 39  1  0  0  0  0
  5 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0196844

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2OC34OC5(CCC6(C)C3C(C2OC1=O)C(C)(O)C6=O)CC12OC(=O)CC1OC(C)(CO)C2CCC5C4=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O11/c1-12-18-19(36-22(12)33)17-20-24(2,23(34)26(17,4)35)7-8-27-10-28-14(6-5-13(27)21(32)29(20,39-18)40-27)25(3,11-30)37-15(28)9-16(31)38-28/h12-15,17-20,30,35H,5-11H2,1-4H3

> <INCHI_KEY>
YWQNGIMMYQGSJD-UHFFFAOYSA-N

> <FORMULA>
C29H36O11

> <MOLECULAR_WEIGHT>
560.596

> <EXACT_MASS>
560.225761979

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
57.08829571615378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
23-hydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosane-5,14,19,24-tetrone

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
1.3627325283333311

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.370229401173567

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.912735812487448

> <JCHEM_PKA_STRONGEST_BASIC>
-3.078302623219746

> <JCHEM_POLAR_SURFACE_AREA>
154.89000000000001

> <JCHEM_REFRACTIVITY>
131.32619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
23-hydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosane-5,14,19,24-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       6.337  -1.866   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.218  -0.331   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.906   0.475   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.410   0.075   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.146   1.057   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.679   1.237   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.693   1.066   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.849   2.737   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.146   4.012   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.755   3.971   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.133   5.379   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.615   2.628   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.143   3.056   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.267   1.972   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.802   2.091   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.390   0.668   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.887   0.307   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.244   4.615   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.763   4.361   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.650   6.100   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.796   5.173   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.422   6.668   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.315   1.051   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.660   0.096   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.882   1.724   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.332   2.258   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.782   3.731   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.232   1.011   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.264  -0.213   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.662  -1.715   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.352  -2.512   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.270  -3.749   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.206  -3.541   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.523  -5.048   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.220  -1.463   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.955  -2.353   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.513  -1.883   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.034  -0.433   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.566  -0.454   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.429  -1.729   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12   39                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   23   38                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   21                                             
CONECT   11   10                                                            
CONECT   12   10    5   13                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13    3   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15    2   17                                                  
CONECT   17   16                                                            
CONECT   18   13   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   10   22                                                  
CONECT   22   21                                                            
CONECT   23    7   24                                                       
CONECT   24   23   25   29   35                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33   35                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33                                                            
CONECT   35   31   24   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37    7   39                                                  
CONECT   39   38    5   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₆O₁₁

Average Mass

560.5960 Da

Monoisotopic Mass

560.22576 Da

IUPAC Name

23-hydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosane-5,14,19,24-tetrone

Traditional Name

23-hydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosane-5,14,19,24-tetrone

CAS Registry Number

Not Available

SMILES

CC1C2OC34OC5(CCC6(C)C3C(C2OC1=O)C(C)(O)C6=O)CC12OC(=O)CC1OC(C)(CO)C2CCC5C4=O

InChI Identifier

InChI=1S/C29H36O11/c1-12-18-19(36-22(12)33)17-20-24(2,23(34)26(17,4)35)7-8-27-10-28-14(6-5-13(27)21(32)29(20,39-18)40-27)25(3,11-30)37-15(28)9-16(31)38-28/h12-15,17-20,30,35H,5-11H2,1-4H3

InChI Key

YWQNGIMMYQGSJD-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

Species Name	Source	Reference
Schisandra propinqua	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furopyrans

Sub Class

Not Available

Direct Parent

Furopyrans

Alternative Parents

Substituents

Furopyran
Furofuran
Ketal
Oxepane
Acyloin
Dicarboxylic acid or derivatives
3-furanone
Gamma butyrolactone
Pyran
Monosaccharide
Oxane
Cyclic alcohol
Furan
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Ketone
Lactone
Oxacycle
Ether
Dialkyl ether
Acetal
Carboxylic acid derivative
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Primary alcohol
Organooxygen compound
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	1.06	ALOGPS
logP	1.36	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	12.91	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	154.89 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	131.33 m³·mol⁻¹	ChemAxon
Polarizability	57.09 Å³	ChemAxon
Number of Rings	8	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

75254199

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 23-hydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosane-5,14,19,24-tetrone (NP0196844)

MOL for NP0196844 (23-hydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosane-5,14,19,24-tetrone)

3D MOL for NP0196844 (23-hydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosane-5,14,19,24-tetrone)

3D SDF for NP0196844 (23-hydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosane-5,14,19,24-tetrone)

3D-SDF for NP0196844 (23-hydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosane-5,14,19,24-tetrone)

PDB for NP0196844 (23-hydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosane-5,14,19,24-tetrone)

3D PDB for NP0196844 (23-hydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosane-5,14,19,24-tetrone)

SMILES for NP0196844 (23-hydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosane-5,14,19,24-tetrone)

INCHI for NP0196844 (23-hydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosane-5,14,19,24-tetrone)

Structure for NP0196844 (23-hydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosane-5,14,19,24-tetrone)

3D Structure for NP0196844 (23-hydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1¹⁵,²².0¹,¹³.0³,⁷.0³,¹⁰.0¹⁷,²¹.0²⁵,²⁹]nonacosane-5,14,19,24-tetrone)