NP-MRD: Showing NP-Card for halstoctacosanolide a (NP0255682)

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Record Information

Version

2.0

Created at

2022-09-07 20:15:14 UTC

Updated at

2022-09-07 20:15:14 UTC

NP-MRD ID

NP0255682

Secondary Accession Numbers

None

Natural Product Identification

Common Name

halstoctacosanolide a

Description

(3Z,5Z,9Z,17Z,19Z)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(4E)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]Nonacosa-3,5,9,17,19-pentaene-8,11,23-trione 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. halstoctacosanolide a is found in Streptomyces halstedii. Based on a literature review very few articles have been published on (3Z,5Z,9Z,17Z,19Z)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(4E)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]Nonacosa-3,5,9,17,19-pentaene-8,11,23-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072222152D          

 60 61  0  0  0  0            999 V2000
   -7.8339   -0.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1194   -1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4050   -0.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4050   -0.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6905   -1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6905   -2.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9760   -0.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9760   -0.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615   -1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5471   -0.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5471   -0.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8326   -1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8326   -2.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  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
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 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
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 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
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 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  2  0  0  0  0
 33 35  1  0  0  0  0
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M  END

     RDKit          3D

136137  0  0  0  0  0  0  0  0999 V2000
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M  END


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M  END
> <DATABASE_ID>
NP0255682

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(O)C(C)C(O)CC(O)C(O)\C=C(/C)CC(C)C1CC(O)C(C)\C=C/C=C\CC(C)C(=O)CC2CCC(C)C(O)(C\C=C(\C)/C=C(C)\C(O)C(=O)\C=C(C)/C(=O)O1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C48H76O12/c1-11-38(49)36(10)41(52)26-43(54)42(53)23-29(3)22-32(6)45-27-40(51)31(5)16-14-12-13-15-30(4)39(50)25-37-18-17-35(9)48(58,60-37)20-19-28(2)21-33(7)46(56)44(55)24-34(8)47(57)59-45/h12-14,16,19,21,23-24,30-32,35-38,40-43,45-46,49,51-54,56,58H,11,15,17-18,20,22,25-27H2,1-10H3/b13-12-,16-14-,28-19-,29-23+,33-21-,34-24-

> <INCHI_KEY>
GQHNSYURZJAIPC-XKGITLEMSA-N

> <FORMULA>
C48H76O12

> <MOLECULAR_WEIGHT>
845.124

> <EXACT_MASS>
844.533677887

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
94.91026176697882

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z,5E,9E,17E,19E)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(4E)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione

> <JCHEM_LOGP>
6.037162530666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.759163591459494

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.741312097714472

> <JCHEM_PKA_STRONGEST_BASIC>
-2.847952049296066

> <JCHEM_POLAR_SURFACE_AREA>
211.27999999999997

> <JCHEM_REFRACTIVITY>
239.02920000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
halstoctacosanolide A

> <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     -14.623  -1.626   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.290  -2.396   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.956  -1.626   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -11.956  -0.086   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -10.622  -2.396   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.622  -3.936   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.289  -1.626   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -9.289  -0.086   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -7.955  -2.396   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.621  -1.626   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.621  -0.086   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.288  -2.396   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.288  -3.936   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.954  -1.626   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.620  -2.396   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.620  -3.936   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.286  -1.626   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.286  -0.086   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.620   0.684   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.047   0.684   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.556   2.101   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.803   3.621   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.342   3.559   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.680   5.156   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.188   5.464   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.192   6.617   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.631   7.918   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.742   8.985   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.076   9.755   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.555  10.183   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.093  10.245   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.217  11.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.602   9.937   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.090  11.398   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.994   9.277   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.187   8.303   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.520   9.073   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.854   8.303   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.854   6.763   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.188   5.993   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.520   5.993   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.935   5.384   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      11.962   4.135   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.838   2.600   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.351   1.140   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.742   0.479   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.528  -0.162   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.417  -1.229   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.342  -2.460   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.083  -1.999   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.687  -3.416   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.604  -2.427   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       6.851  -3.947   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       5.065  -2.489   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.557  -2.181   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.069  -3.642   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.165  -1.521   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       1.342  -2.823   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       0.972  -0.547   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      10.187   6.763   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   59                                                  
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                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   60                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43   60                                             
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   20                                                       
CONECT   60   41   36                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₇₆O₁₂

Average Mass

845.1240 Da

Monoisotopic Mass

844.53368 Da

IUPAC Name

(3Z,5E,9E,17E,19E)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(4E)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-8,11,23-trione

Traditional Name

halstoctacosanolide A

CAS Registry Number

Not Available

SMILES

CCC(O)C(C)C(O)CC(O)C(O)\C=C(/C)CC(C)C1CC(O)C(C)\C=C/C=C\CC(C)C(=O)CC2CCC(C)C(O)(C\C=C(\C)/C=C(C)\C(O)C(=O)\C=C(C)/C(=O)O1)O2

InChI Identifier

InChI=1S/C48H76O12/c1-11-38(49)36(10)41(52)26-43(54)42(53)23-29(3)22-32(6)45-27-40(51)31(5)16-14-12-13-15-30(4)39(50)25-37-18-17-35(9)48(58,60-37)20-19-28(2)21-33(7)46(56)44(55)24-34(8)47(57)59-45/h12-14,16,19,21,23-24,30-32,35-38,40-43,45-46,49,51-54,56,58H,11,15,17-18,20,22,25-27H2,1-10H3/b13-12-,16-14-,28-19-,29-23+,33-21-,34-24-

InChI Key

GQHNSYURZJAIPC-XKGITLEMSA-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
Streptomyces halstedii	LOTUS Database	35616633

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
Fatty alcohol
Oxane
Fatty acyl
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Hemiacetal
Ketone
Lactone
Secondary alcohol
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Polyol
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxygen 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	6.04	ChemAxon
pKa (Strongest Acidic)	11.74	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	211.28 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	239.03 m³·mol⁻¹	ChemAxon
Polarizability	94.91 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	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

101725344

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for halstoctacosanolide a (NP0255682)

MOL for NP0255682 (halstoctacosanolide a)

3D MOL for NP0255682 (halstoctacosanolide a)

3D SDF for NP0255682 (halstoctacosanolide a)

3D-SDF for NP0255682 (halstoctacosanolide a)

PDB for NP0255682 (halstoctacosanolide a)

3D PDB for NP0255682 (halstoctacosanolide a)

SMILES for NP0255682 (halstoctacosanolide a)

INCHI for NP0255682 (halstoctacosanolide a)

Structure for NP0255682 (halstoctacosanolide a)

3D Structure for NP0255682 (halstoctacosanolide a)