NP-MRD: Showing NP-Card for (1s,3r,7r,10s,12s,13r,15s,17r,18s,21r,22s,23r,25s,29s)-7,12-dihydroxy-9,9,18,23,25,29-hexamethyl-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 (NP0244637)

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Record Information

Version

2.0

Created at

2022-09-07 05:29:17 UTC

Updated at

2022-09-07 05:29:17 UTC

NP-MRD ID

NP0244637

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3r,7r,10s,12s,13r,15s,17r,18s,21r,22s,23r,25s,29s)-7,12-dihydroxy-9,9,18,23,25,29-hexamethyl-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

CHEMBL1171985 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. (1s,3r,7r,10s,12s,13r,15s,17r,18s,21r,22s,23r,25s,29s)-7,12-dihydroxy-9,9,18,23,25,29-hexamethyl-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 arisanensis. Based on a literature review very few articles have been published on CHEMBL1171985.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072207292D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309072207292D          

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    9.7747    1.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6637    2.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4926    1.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3108    0.4147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1173    0.5886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8140   -0.2565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3290   -0.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0392   -1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9799   -1.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5436   -0.6426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0423   -1.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2221   -1.3095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8816   -2.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -0.6806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7925   -0.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4534   -1.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3090   -0.0597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6703   -0.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583   -0.4513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0355    0.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9805    0.7730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8043    0.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 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  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 18 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 16 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  6  0  0  0
  2 38  1  0  0  0  0
  6 38  1  0  0  0  0
 36 39  1  1  0  0  0
 16 39  1  1  0  0  0
 36 40  1  0  0  0  0
  7 40  1  0  0  0  0
 12 40  1  0  0  0  0
 40 41  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0244637

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@H]2O[C@]34O[C@@]5(CC[C@]6(C)C(=O)[C@H](C)[C@H]([C@H]2OC1=O)[C@]36C)C[C@]12OC(=O)C[C@@]1(O)OC(C)(C)[C@@H]2C[C@H](O)[C@H]5C4=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O11/c1-12-17-20-19(13(2)23(35)37-20)39-30-22(34)18-14(31)9-15-24(3,4)40-29(36)10-16(32)38-28(15,29)11-27(18,41-30)8-7-25(5,21(12)33)26(17,30)6/h12-15,17-20,31,36H,7-11H2,1-6H3/t12-,13+,14+,15+,17-,18+,19-,20-,25-,26+,27+,28-,29-,30-/m1/s1

> <INCHI_KEY>
AQMGMOINJHLIQR-WPRAQEIRSA-N

> <FORMULA>
C30H38O11

> <MOLECULAR_WEIGHT>
574.623

> <EXACT_MASS>
574.241412044

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
57.673211828319985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,7R,10S,12S,13R,15S,17R,18S,21R,22S,23R,25S,29S)-7,12-dihydroxy-9,9,18,23,25,29-hexamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1^{15,22}.0^{1,13}.0^{3,7}.0^{3,10}.0^{17,21}.0^{25,29}]nonacosane-5,14,19,24-tetrone

> <JCHEM_LOGP>
2.421228555333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.269482136961512

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.645405658865673

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9492961011425454

> <JCHEM_POLAR_SURFACE_AREA>
154.89000000000001

> <JCHEM_REFRACTIVITY>
135.576

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,7R,10S,12S,13R,15S,17R,18S,21R,22S,23R,25S,29S)-7,12-dihydroxy-9,9,18,23,25,29-hexamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1^{15,22}.0^{1,13}.0^{3,7}.0^{3,10}.0^{17,21}.0^{25,29}]nonacosane-5,14,19,24-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       7.828  -3.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.825  -1.750   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.577  -0.848   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.114  -1.327   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       7.050   0.618   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.590   0.621   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.631   1.788   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.450   3.352   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.101   4.096   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.848   4.021   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.143   5.533   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      11.903   2.861   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.408   4.316   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.462   3.120   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.572   1.991   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.562   0.332   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.082   0.853   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.657   0.420   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      17.160   1.975   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      18.246   3.066   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      18.039   4.592   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      19.586   2.303   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.247   0.774   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      20.752   1.099   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      20.186  -0.479   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      19.281  -1.718   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.607  -2.502   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.629  -3.113   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.815  -1.199   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.879  -2.450   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.348  -2.444   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      14.712  -3.847   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.311  -1.270   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.679  -1.529   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.046  -2.933   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      11.777  -0.111   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.585  -1.178   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.069  -0.843   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.133   0.257   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      11.164   1.443   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.701   1.362   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   38                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   38                                                  
CONECT    7    6    8   40                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   40                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   33   39                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   23   29                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   18   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   18   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   16   34                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   39   40                                             
CONECT   37   36   38                                                       
CONECT   38   37    2    6                                                  
CONECT   39   36   16                                                       
CONECT   40   36    7   12   41                                             
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₈O₁₁

Average Mass

574.6230 Da

Monoisotopic Mass

574.24141 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H]2O[C@]34O[C@@]5(CC[C@]6(C)C(=O)[C@H](C)[C@H]([C@H]2OC1=O)[C@]36C)C[C@]12OC(=O)C[C@@]1(O)OC(C)(C)[C@@H]2C[C@H](O)[C@H]5C4=O

InChI Identifier

InChI=1S/C30H38O11/c1-12-17-20-19(13(2)23(35)37-20)39-30-22(34)18-14(31)9-15-24(3,4)40-29(36)10-16(32)38-28(15,29)11-27(18,41-30)8-7-25(5,21(12)33)26(17,30)6/h12-15,17-20,31,36H,7-11H2,1-6H3/t12-,13+,14+,15+,17-,18+,19-,20-,25-,26+,27+,28-,29-,30-/m1/s1

InChI Key

AQMGMOINJHLIQR-WPRAQEIRSA-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 arisanensis	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
Furopyran
Furofuran
Ketal
Oxepane
Dicarboxylic acid or derivatives
3-furanone
Pyran
Oxane
Gamma butyrolactone
Cyclic alcohol
Furan
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Hemiacetal
Ketone
Lactone
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Carbonyl group
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

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

25048220

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49799383

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3r,7r,10s,12s,13r,15s,17r,18s,21r,22s,23r,25s,29s)-7,12-dihydroxy-9,9,18,23,25,29-hexamethyl-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 (NP0244637)

MOL for NP0244637 ((1s,3r,7r,10s,12s,13r,15s,17r,18s,21r,22s,23r,25s,29s)-7,12-dihydroxy-9,9,18,23,25,29-hexamethyl-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 NP0244637 ((1s,3r,7r,10s,12s,13r,15s,17r,18s,21r,22s,23r,25s,29s)-7,12-dihydroxy-9,9,18,23,25,29-hexamethyl-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 NP0244637 ((1s,3r,7r,10s,12s,13r,15s,17r,18s,21r,22s,23r,25s,29s)-7,12-dihydroxy-9,9,18,23,25,29-hexamethyl-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 NP0244637 ((1s,3r,7r,10s,12s,13r,15s,17r,18s,21r,22s,23r,25s,29s)-7,12-dihydroxy-9,9,18,23,25,29-hexamethyl-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 NP0244637 ((1s,3r,7r,10s,12s,13r,15s,17r,18s,21r,22s,23r,25s,29s)-7,12-dihydroxy-9,9,18,23,25,29-hexamethyl-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 NP0244637 ((1s,3r,7r,10s,12s,13r,15s,17r,18s,21r,22s,23r,25s,29s)-7,12-dihydroxy-9,9,18,23,25,29-hexamethyl-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 NP0244637 ((1s,3r,7r,10s,12s,13r,15s,17r,18s,21r,22s,23r,25s,29s)-7,12-dihydroxy-9,9,18,23,25,29-hexamethyl-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 NP0244637 ((1s,3r,7r,10s,12s,13r,15s,17r,18s,21r,22s,23r,25s,29s)-7,12-dihydroxy-9,9,18,23,25,29-hexamethyl-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 NP0244637 ((1s,3r,7r,10s,12s,13r,15s,17r,18s,21r,22s,23r,25s,29s)-7,12-dihydroxy-9,9,18,23,25,29-hexamethyl-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 NP0244637 ((1s,3r,7r,10s,12s,13r,15s,17r,18s,21r,22s,23r,25s,29s)-7,12-dihydroxy-9,9,18,23,25,29-hexamethyl-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)