NP-MRD: Showing NP-Card for (3r,4s,6s,8s,10r,12r,14r,16s,17e,19e,21e,23e,25e,27s,28r)-3-butyl-4,6,8,10,12,14,16,27-octahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one (NP0236259)

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Record Information

Version

2.0

Created at

2022-09-06 19:06:38 UTC

Updated at

2022-09-06 19:06:38 UTC

NP-MRD ID

NP0236259

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,4s,6s,8s,10r,12r,14r,16s,17e,19e,21e,23e,25e,27s,28r)-3-butyl-4,6,8,10,12,14,16,27-octahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one

Description

Chainin belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. (3r,4s,6s,8s,10r,12r,14r,16s,17e,19e,21e,23e,25e,27s,28r)-3-butyl-4,6,8,10,12,14,16,27-octahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one was first documented in 2003 (PMID: 12877506). Based on a literature review very few articles have been published on Chainin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062221062D          

 43 43  0  0  1  0            999 V2000
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M  END

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M  END


  Mrv1652309062221062D          

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    3.1397    5.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1069    4.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.6258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0741    3.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2540    2.5740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6814    3.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4686    3.6908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0759    4.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6485    2.8856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4358    2.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412    2.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2212    1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6139    0.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7938    0.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1865   -0.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3665   -1.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592   -1.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391   -2.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3318   -3.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118   -3.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2990   -4.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045   -4.4905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0844   -5.2956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172   -4.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373   -3.4386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5446   -2.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500   -3.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   -2.3867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1829   -2.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774   -1.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -1.0232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6102   -0.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047   -0.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248    0.3404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0376    0.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321    0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    1.7039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4649    1.9506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8595    2.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795    3.0674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8923    3.3142    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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
  5 42  1  0  0  0  0
 42 43  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0236259

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC[C@@H]1[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H](O)\C(C)=C\C=C\C=C\C=C\C=C\[C@H](O)[C@@H](C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H54O10/c1-4-5-14-29-32(41)21-28(38)19-26(36)17-24(34)16-25(35)18-27(37)20-31(40)22(2)13-11-9-7-6-8-10-12-15-30(39)23(3)43-33(29)42/h6-13,15,23-32,34-41H,4-5,14,16-21H2,1-3H3/b7-6+,10-8+,11-9+,15-12+,22-13+/t23-,24+,25-,26+,27-,28+,29-,30+,31+,32+/m1/s1

> <INCHI_KEY>
QAPUWNJNUGPVPM-ODCCBLIFSA-N

> <FORMULA>
C33H54O10

> <MOLECULAR_WEIGHT>
610.785

> <EXACT_MASS>
610.371697939

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
68.95012017134388

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,6S,8S,10R,12R,14R,16S,17E,19E,21E,23E,25E,27S,28R)-3-butyl-4,6,8,10,12,14,16,27-octahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one

> <JCHEM_LOGP>
0.35067593500000077

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.138387793209215

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.598145620190412

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7576731213599146

> <JCHEM_POLAR_SURFACE_AREA>
188.14

> <JCHEM_REFRACTIVITY>
171.11680000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,6S,8S,10R,12R,14R,16S,17E,19E,21E,23E,25E,27S,28R)-3-butyl-4,6,8,10,12,14,16,27-octahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one

> <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       4.391  10.695   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.861  10.235   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.197   8.732   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.666   8.271   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   6.768   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.472   6.308   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.807   4.805   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      10.605   7.350   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.075   6.889   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.208   7.932   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.411   5.387   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.880   4.926   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.277   4.344   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.613   2.841   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.479   1.799   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.815   0.296   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.682  -0.746   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.017  -2.249   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.884  -3.292   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.220  -4.795   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.086  -5.837   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.422  -7.340   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.891  -7.800   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.288  -8.382   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.624  -9.885   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.819  -7.922   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.483  -6.419   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.617  -5.376   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.013  -5.958   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.678  -4.455   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.208  -3.995   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.811  -3.413   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.475  -1.910   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.006  -1.449   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.609  -0.868   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.273   0.635   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.803   1.096   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.407   1.678   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.071   3.181   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.601   3.641   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.204   4.223   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.868   5.726   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.399   6.186   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   42                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41    5   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₄O₁₀

Average Mass

610.7850 Da

Monoisotopic Mass

610.37170 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCC[C@@H]1[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H](O)\C(C)=C\C=C\C=C\C=C\C=C\[C@H](O)[C@@H](C)OC1=O

InChI Identifier

InChI=1S/C33H54O10/c1-4-5-14-29-32(41)21-28(38)19-26(36)17-24(34)16-25(35)18-27(37)20-31(40)22(2)13-11-9-7-6-8-10-12-15-30(39)23(3)43-33(29)42/h6-13,15,23-32,34-41H,4-5,14,16-21H2,1-3H3/b7-6+,10-8+,11-9+,15-12+,22-13+/t23-,24+,25-,26+,27-,28+,29-,30+,31+,32+/m1/s1

InChI Key

QAPUWNJNUGPVPM-ODCCBLIFSA-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 macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Polyol
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Carbonyl group
Alcohol
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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

C00017672

Chemspider ID

9760043

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11585278

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

In Y, Ohishi H, Ishida T, Igarashi Y: Concerted interaction between conjugated double bond CHs and multiple OHs in polyene macrolide antibiotic chainin: weak =C-H...O interactions responsible for intrinsic molecular assembly. Chem Commun (Camb). 2003 Jul 21;(14):1692-3. doi: 10.1039/b303047d. [PubMed:12877506 ]
LOTUS database [Link]

Showing NP-Card for (3r,4s,6s,8s,10r,12r,14r,16s,17e,19e,21e,23e,25e,27s,28r)-3-butyl-4,6,8,10,12,14,16,27-octahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one (NP0236259)

MOL for NP0236259 ((3r,4s,6s,8s,10r,12r,14r,16s,17e,19e,21e,23e,25e,27s,28r)-3-butyl-4,6,8,10,12,14,16,27-octahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one)

3D MOL for NP0236259 ((3r,4s,6s,8s,10r,12r,14r,16s,17e,19e,21e,23e,25e,27s,28r)-3-butyl-4,6,8,10,12,14,16,27-octahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one)

3D SDF for NP0236259 ((3r,4s,6s,8s,10r,12r,14r,16s,17e,19e,21e,23e,25e,27s,28r)-3-butyl-4,6,8,10,12,14,16,27-octahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one)

3D-SDF for NP0236259 ((3r,4s,6s,8s,10r,12r,14r,16s,17e,19e,21e,23e,25e,27s,28r)-3-butyl-4,6,8,10,12,14,16,27-octahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one)

PDB for NP0236259 ((3r,4s,6s,8s,10r,12r,14r,16s,17e,19e,21e,23e,25e,27s,28r)-3-butyl-4,6,8,10,12,14,16,27-octahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one)

3D PDB for NP0236259 ((3r,4s,6s,8s,10r,12r,14r,16s,17e,19e,21e,23e,25e,27s,28r)-3-butyl-4,6,8,10,12,14,16,27-octahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one)

SMILES for NP0236259 ((3r,4s,6s,8s,10r,12r,14r,16s,17e,19e,21e,23e,25e,27s,28r)-3-butyl-4,6,8,10,12,14,16,27-octahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one)

INCHI for NP0236259 ((3r,4s,6s,8s,10r,12r,14r,16s,17e,19e,21e,23e,25e,27s,28r)-3-butyl-4,6,8,10,12,14,16,27-octahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one)

Structure for NP0236259 ((3r,4s,6s,8s,10r,12r,14r,16s,17e,19e,21e,23e,25e,27s,28r)-3-butyl-4,6,8,10,12,14,16,27-octahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one)

3D Structure for NP0236259 ((3r,4s,6s,8s,10r,12r,14r,16s,17e,19e,21e,23e,25e,27s,28r)-3-butyl-4,6,8,10,12,14,16,27-octahydroxy-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one)