NP-MRD: Showing NP-Card for 12,15,25-trihydroxy-9,9,21,24,26-pentamethyl-4,8,19,23,29-pentaoxaoctacyclo[13.13.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,²⁶.0¹⁷,²⁴.0¹⁸,²²]nonacosane-5,14,20-trione (NP0216760)

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Record Information

Version

2.0

Created at

2022-09-05 16:51:13 UTC

Updated at

2022-09-05 16:51:14 UTC

NP-MRD ID

NP0216760

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12,15,25-trihydroxy-9,9,21,24,26-pentamethyl-4,8,19,23,29-pentaoxaoctacyclo[13.13.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,²⁶.0¹⁷,²⁴.0¹⁸,²²]nonacosane-5,14,20-trione

Description

12,15,25-Trihydroxy-9,9,21,24,26-pentamethyl-4,8,19,23,29-pentaoxaoctacyclo[13.13.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,²⁶.0¹⁷,²⁴.0¹⁸,²²]Nonacosane-5,14,20-trione belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. 12,15,25-trihydroxy-9,9,21,24,26-pentamethyl-4,8,19,23,29-pentaoxaoctacyclo[13.13.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,²⁶.0¹⁷,²⁴.0¹⁸,²²]nonacosane-5,14,20-trione is found in Schisandra propinqua. 12,15,25-Trihydroxy-9,9,21,24,26-pentamethyl-4,8,19,23,29-pentaoxaoctacyclo[13.13.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,²⁶.0¹⁷,²⁴.0¹⁸,²²]Nonacosane-5,14,20-trione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161521292D          

 40 47  0  0  0  0            999 V2000
    8.0247   -0.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5467   -0.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7214   -0.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 38  1  0  0  0  0
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  2 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004161521292D          

 40 47  0  0  0  0            999 V2000
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    0.6563   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256    0.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792    1.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0482    1.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933    1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736    2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959    2.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1361    3.1831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536    2.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484    2.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1013    2.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538    1.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0086    1.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6113    1.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756    0.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2727    0.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0426    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4913    1.2593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2884    1.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9291    1.5663    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 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
 22 25  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 13 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 13 34  1  0  0  0  0
 32 35  1  0  0  0  0
  9 35  1  0  0  0  0
 35 36  1  0  0  0  0
  5 36  1  0  0  0  0
 36 37  1  0  0  0  0
  3 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  2 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0216760

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2OC3(C)C(O)C4(C)CCC56CC78OC(=O)CC7OC(C)(C)C8CC(O)C5C(=O)C(O)(O6)C4C3C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H38O11/c1-11-18-19(36-22(11)33)17-20-25(4,23(34)26(17,5)39-18)6-7-27-10-28-13(24(2,3)37-14(28)9-15(31)38-28)8-12(30)16(27)21(32)29(20,35)40-27/h11-14,16-20,23,30,34-35H,6-10H2,1-5H3

> <INCHI_KEY>
KLEFSWRGNXXFGS-UHFFFAOYSA-N

> <FORMULA>
C29H38O11

> <MOLECULAR_WEIGHT>
562.612

> <EXACT_MASS>
562.241412044

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
57.57251967707331

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12,15,25-trihydroxy-9,9,21,24,26-pentamethyl-4,8,19,23,29-pentaoxaoctacyclo[13.13.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,²⁶.0¹⁷,²⁴.0¹⁸,²²]nonacosane-5,14,20-trione

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.259276818333331

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.617043921241926

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.082057278993663

> <JCHEM_PKA_STRONGEST_BASIC>
-2.949214235427813

> <JCHEM_POLAR_SURFACE_AREA>
158.04999999999998

> <JCHEM_REFRACTIVITY>
131.91450000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12,15,25-trihydroxy-9,9,21,24,26-pentamethyl-4,8,19,23,29-pentaoxaoctacyclo[13.13.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,²⁶.0¹⁷,²⁴.0¹⁸,²²]nonacosane-5,14,20-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      14.979  -0.422   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.687   0.416   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.250  -0.137   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.412  -1.430   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.924  -1.033   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.006  -2.570   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.487  -1.586   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.090  -3.074   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.517  -0.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.947  -1.820   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.954  -0.595   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.085   0.688   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.252   2.171   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.984   1.157   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.468   0.981   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.561  -0.125   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.245  -1.608   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.235  -2.788   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.730  -1.661   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.225  -0.147   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.234   0.435   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.084   1.965   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.454   2.036   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.090   3.495   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.668   2.407   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.377   3.889   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.912   4.404   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.987   5.942   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.327   3.771   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.997   3.952   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.656   5.344   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.940   2.507   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.349   3.128   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.741   2.087   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.355   0.902   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.842   0.505   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.280   1.058   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.117   2.351   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      13.605   1.954   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.801   2.924   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   39                                                  
CONECT    3    2    4   37                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7   36                                             
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   35                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   29   34                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   20   25                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   15   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   13   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32   13                                                       
CONECT   35   32    9   36                                                  
CONECT   36   35    5   37                                                  
CONECT   37   36    3   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38    2   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

C₂₉H₃₈O₁₁

Average Mass

562.6120 Da

Monoisotopic Mass

562.24141 Da

IUPAC Name

12,15,25-trihydroxy-9,9,21,24,26-pentamethyl-4,8,19,23,29-pentaoxaoctacyclo[13.13.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,²⁶.0¹⁷,²⁴.0¹⁸,²²]nonacosane-5,14,20-trione

Traditional Name

12,15,25-trihydroxy-9,9,21,24,26-pentamethyl-4,8,19,23,29-pentaoxaoctacyclo[13.13.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,²⁶.0¹⁷,²⁴.0¹⁸,²²]nonacosane-5,14,20-trione

CAS Registry Number

Not Available

SMILES

CC1C2OC3(C)C(O)C4(C)CCC56CC78OC(=O)CC7OC(C)(C)C8CC(O)C5C(=O)C(O)(O6)C4C3C2OC1=O

InChI Identifier

InChI=1S/C29H38O11/c1-11-18-19(36-22(11)33)17-20-25(4,23(34)26(17,5)39-18)6-7-27-10-28-13(24(2,3)37-14(28)9-15(31)38-28)8-12(30)16(27)21(32)29(20,35)40-27/h11-14,16-20,23,30,34-35H,6-10H2,1-5H3

InChI Key

KLEFSWRGNXXFGS-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 prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Furofuran
Oxepane
Dicarboxylic acid or derivatives
3-furanone
Gamma butyrolactone
Cyclic alcohol
Tetrahydrofuran
Carboxylic acid ester
Hemiacetal
Ketone
Lactone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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	0.93	ALOGPS
logP	0.26	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	10.08	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	158.05 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	131.91 m³·mol⁻¹	ChemAxon
Polarizability	57.57 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

75254136

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12,15,25-trihydroxy-9,9,21,24,26-pentamethyl-4,8,19,23,29-pentaoxaoctacyclo[13.13.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,²⁶.0¹⁷,²⁴.0¹⁸,²²]nonacosane-5,14,20-trione (NP0216760)

MOL for NP0216760 (12,15,25-trihydroxy-9,9,21,24,26-pentamethyl-4,8,19,23,29-pentaoxaoctacyclo[13.13.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,²⁶.0¹⁷,²⁴.0¹⁸,²²]nonacosane-5,14,20-trione)

3D MOL for NP0216760 (12,15,25-trihydroxy-9,9,21,24,26-pentamethyl-4,8,19,23,29-pentaoxaoctacyclo[13.13.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,²⁶.0¹⁷,²⁴.0¹⁸,²²]nonacosane-5,14,20-trione)

3D SDF for NP0216760 (12,15,25-trihydroxy-9,9,21,24,26-pentamethyl-4,8,19,23,29-pentaoxaoctacyclo[13.13.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,²⁶.0¹⁷,²⁴.0¹⁸,²²]nonacosane-5,14,20-trione)

3D-SDF for NP0216760 (12,15,25-trihydroxy-9,9,21,24,26-pentamethyl-4,8,19,23,29-pentaoxaoctacyclo[13.13.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,²⁶.0¹⁷,²⁴.0¹⁸,²²]nonacosane-5,14,20-trione)

PDB for NP0216760 (12,15,25-trihydroxy-9,9,21,24,26-pentamethyl-4,8,19,23,29-pentaoxaoctacyclo[13.13.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,²⁶.0¹⁷,²⁴.0¹⁸,²²]nonacosane-5,14,20-trione)

3D PDB for NP0216760 (12,15,25-trihydroxy-9,9,21,24,26-pentamethyl-4,8,19,23,29-pentaoxaoctacyclo[13.13.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,²⁶.0¹⁷,²⁴.0¹⁸,²²]nonacosane-5,14,20-trione)

SMILES for NP0216760 (12,15,25-trihydroxy-9,9,21,24,26-pentamethyl-4,8,19,23,29-pentaoxaoctacyclo[13.13.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,²⁶.0¹⁷,²⁴.0¹⁸,²²]nonacosane-5,14,20-trione)

INCHI for NP0216760 (12,15,25-trihydroxy-9,9,21,24,26-pentamethyl-4,8,19,23,29-pentaoxaoctacyclo[13.13.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,²⁶.0¹⁷,²⁴.0¹⁸,²²]nonacosane-5,14,20-trione)

Structure for NP0216760 (12,15,25-trihydroxy-9,9,21,24,26-pentamethyl-4,8,19,23,29-pentaoxaoctacyclo[13.13.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,²⁶.0¹⁷,²⁴.0¹⁸,²²]nonacosane-5,14,20-trione)

3D Structure for NP0216760 (12,15,25-trihydroxy-9,9,21,24,26-pentamethyl-4,8,19,23,29-pentaoxaoctacyclo[13.13.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,²⁶.0¹⁷,²⁴.0¹⁸,²²]nonacosane-5,14,20-trione)