NP-MRD: Showing NP-Card for (1s,3s,7s,10r,12r,13s,15s,17s,18r,21s,22r,23r,25r,29r)-12-hydroxy-9,9,18,23,25-pentamethyl-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 (NP0228080)

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Record Information

Version

2.0

Created at

2022-09-06 07:36:35 UTC

Updated at

2022-09-06 07:36:35 UTC

NP-MRD ID

NP0228080

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Lancifodilactone C 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,3s,7s,10r,12r,13s,15s,17s,18r,21s,22r,23r,25r,29r)-12-hydroxy-9,9,18,23,25-pentamethyl-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 grandiflora and Schisandra lancifolia. Based on a literature review a small amount of articles have been published on Lancifodilactone C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062209362D          

 39 46  0  0  1  0            999 V2000
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  9 38  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309062209362D          

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   -3.3383    0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203   -0.1138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0335   -0.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320   -1.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8242   -2.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180   -1.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254   -0.7841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0479   -1.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755   -1.0093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3067   -1.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0186   -0.2327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8386   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011   -0.9273    0.0000 O   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
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 11 10  1  6  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  6  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 20 18  1  1  0  0  0
  6 20  1  0  0  0  0
 21 20  1  1  0  0  0
  9 21  1  0  0  0  0
 14 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 11 37  1  0  0  0  0
 37 38  1  1  0  0  0
  9 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0228080

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1[C@@H]2O[C@]34O[C@@]5(CC[C@]6(C)[C@H]3[C@@H]([C@@H](C)C6=O)[C@@H]2OC1=O)C[C@@]12OC(=O)C[C@@H]1OC(C)(C)[C@H]2C[C@@H](O)[C@@H]5C4=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O10/c1-11-17-20-19(12(2)24(34)35-20)38-29-21(17)26(5,22(11)32)6-7-27(39-29)10-28-14(8-13(30)18(27)23(29)33)25(3,4)36-15(28)9-16(31)37-28/h11-15,17-21,30H,6-10H2,1-5H3/t11-,12-,13-,14-,15+,17+,18-,19+,20+,21-,26-,27+,28+,29+/m1/s1

> <INCHI_KEY>
CWFGQJNQESAHDH-VKSCRENBSA-N

> <FORMULA>
C29H36O10

> <MOLECULAR_WEIGHT>
544.597

> <EXACT_MASS>
544.230847359

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
55.74342413836122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,7S,10R,12R,13S,15S,17S,18R,21S,22R,23R,25R,29R)-12-hydroxy-9,9,18,23,25-pentamethyl-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>
2.118561013999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.429727089727642

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.701464750834532

> <JCHEM_PKA_STRONGEST_BASIC>
-2.94921913756776

> <JCHEM_POLAR_SURFACE_AREA>
134.66

> <JCHEM_REFRACTIVITY>
129.76580000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,7S,10R,12R,13S,15S,17S,18R,21S,22R,23R,25R,29R)-12-hydroxy-9,9,18,23,25-pentamethyl-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                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         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       7.391   0.668   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.888   0.306   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       6.803   2.091   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.268   1.972   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.906   0.475   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.409   0.073   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.146   1.055   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.679   1.235   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.693   1.065   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.848   2.736   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.147   4.011   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.756   3.969   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.134   5.378   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.797   5.171   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.424   6.665   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.245   4.612   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.542   5.442   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.144   3.053   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.616   2.626   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.315   1.050   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.661   0.096   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.882   1.724   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.332   2.258   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.781   3.731   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.232   1.011   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.265  -0.212   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.663  -1.715   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.353  -2.513   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.272  -3.749   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.207  -3.541   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.221  -1.464   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.956  -2.354   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.514  -1.884   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.572  -2.975   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.035  -0.434   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.565  -0.456   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.429  -1.731   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   20                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   21   38                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   22   37                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   21                                             
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18    6   21                                                  
CONECT   21   20    9   14                                                  
CONECT   22   11   23                                                       
CONECT   23   22   24   28   33                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   23   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   11   38                                                  
CONECT   38   37    9   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₆O₁₀

Average Mass

544.5970 Da

Monoisotopic Mass

544.23085 Da

IUPAC Name

(1S,3S,7S,10R,12R,13S,15S,17S,18R,21S,22R,23R,25R,29R)-12-hydroxy-9,9,18,23,25-pentamethyl-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

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@@H]2O[C@]34O[C@@]5(CC[C@]6(C)[C@H]3[C@@H]([C@@H](C)C6=O)[C@@H]2OC1=O)C[C@@]12OC(=O)C[C@@H]1OC(C)(C)[C@H]2C[C@@H](O)[C@@H]5C4=O

InChI Identifier

InChI=1S/C29H36O10/c1-11-17-20-19(12(2)24(34)35-20)38-29-21(17)26(5,22(11)32)6-7-27(39-29)10-28-14(8-13(30)18(27)23(29)33)25(3,4)36-15(28)9-16(31)37-28/h11-15,17-21,30H,6-10H2,1-5H3/t11-,12-,13-,14-,15+,17+,18-,19+,20+,21-,26-,27+,28+,29+/m1/s1

InChI Key

CWFGQJNQESAHDH-VKSCRENBSA-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 grandiflora	LOTUS Database	35616633
Schisandra lancifolia	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
Pyran
Oxane
Gamma butyrolactone
3-furanone
Dicarboxylic acid or derivatives
Tetrahydrofuran
Furan
Cyclic alcohol
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	2.12	ChemAxon
pKa (Strongest Acidic)	12.7	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	134.66 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	129.77 m³·mol⁻¹	ChemAxon
Polarizability	55.74 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

C00039601

Chemspider ID

114545037

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134715168

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3s,7s,10r,12r,13s,15s,17s,18r,21s,22r,23r,25r,29r)-12-hydroxy-9,9,18,23,25-pentamethyl-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 (NP0228080)

MOL for NP0228080 ((1s,3s,7s,10r,12r,13s,15s,17s,18r,21s,22r,23r,25r,29r)-12-hydroxy-9,9,18,23,25-pentamethyl-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 NP0228080 ((1s,3s,7s,10r,12r,13s,15s,17s,18r,21s,22r,23r,25r,29r)-12-hydroxy-9,9,18,23,25-pentamethyl-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 NP0228080 ((1s,3s,7s,10r,12r,13s,15s,17s,18r,21s,22r,23r,25r,29r)-12-hydroxy-9,9,18,23,25-pentamethyl-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 NP0228080 ((1s,3s,7s,10r,12r,13s,15s,17s,18r,21s,22r,23r,25r,29r)-12-hydroxy-9,9,18,23,25-pentamethyl-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 NP0228080 ((1s,3s,7s,10r,12r,13s,15s,17s,18r,21s,22r,23r,25r,29r)-12-hydroxy-9,9,18,23,25-pentamethyl-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 NP0228080 ((1s,3s,7s,10r,12r,13s,15s,17s,18r,21s,22r,23r,25r,29r)-12-hydroxy-9,9,18,23,25-pentamethyl-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 NP0228080 ((1s,3s,7s,10r,12r,13s,15s,17s,18r,21s,22r,23r,25r,29r)-12-hydroxy-9,9,18,23,25-pentamethyl-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 NP0228080 ((1s,3s,7s,10r,12r,13s,15s,17s,18r,21s,22r,23r,25r,29r)-12-hydroxy-9,9,18,23,25-pentamethyl-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 NP0228080 ((1s,3s,7s,10r,12r,13s,15s,17s,18r,21s,22r,23r,25r,29r)-12-hydroxy-9,9,18,23,25-pentamethyl-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 NP0228080 ((1s,3s,7s,10r,12r,13s,15s,17s,18r,21s,22r,23r,25r,29r)-12-hydroxy-9,9,18,23,25-pentamethyl-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)