NP-MRD: Showing NP-Card for 1,3,11,24,31,41,44-heptamethyl-14-(2-methylidene-3-oxopropyl)-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.0³,²⁶.0⁵,²⁴.0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³⁰,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]pentaconta-21,40-dien-12-yl acetate (NP0151543)

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Record Information

Version

2.0

Created at

2022-09-02 07:52:11 UTC

Updated at

2022-09-02 07:52:12 UTC

NP-MRD ID

NP0151543

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,3,11,24,31,41,44-heptamethyl-14-(2-methylidene-3-oxopropyl)-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.0³,²⁶.0⁵,²⁴.0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³⁰,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]pentaconta-21,40-dien-12-yl acetate

Description

1,3,11,24,31,41,44-Heptamethyl-14-(2-methylidene-3-oxopropyl)-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.0³,²⁶.0⁵,²⁴.0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³⁰,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]Pentaconta-21,40-dien-12-yl acetate belongs to the class of organic compounds known as brevetoxins and derivatives. These are a group of cyclic polyether compounds produced naturally by a species of dinoflagellate known as Karenia brevis. They contain a Pentaoxapentacycloheptacos- 23-en-7-one derivative (type a brevetoxin) or a pentaoxapentacyclotetracosa- 8,23-dien-7-one derivative (type b brevetoxin). Based on a literature review very few articles have been published on 1,3,11,24,31,41,44-heptamethyl-14-(2-methylidene-3-oxopropyl)-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.0³,²⁶.0⁵,²⁴.0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³⁰,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]Pentaconta-21,40-dien-12-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022209522D          

 67 77  0  0  0  0            999 V2000
   -0.6305   -5.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6539   -4.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6 67  1  0  0  0  0
M  END

     RDKit          3D

139149  0  0  0  0  0  0  0  0999 V2000
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   10.3105    3.0614   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309022209522D          

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> <DATABASE_ID>
NP0151543

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC2OC3CC4OC(=O)C=C(C)C4OC3(C)CC2OC2CCC3(C)OC4(C)CC5OC6CC7OC8(C)C(CC(CC(=C)C=O)OC8CC7OC6C=CCC5(C)OC4CC3OC12)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C52H72O15/c1-26(25-53)15-30-18-42(56-29(4)54)52(9)43(57-30)20-35-36(64-52)19-34-31(58-35)11-10-13-48(5)44(61-34)24-51(8)41(65-48)22-40-49(6,67-51)14-12-32-46(63-40)27(2)16-33-38(59-32)23-50(7)39(60-33)21-37-47(66-50)28(3)17-45(55)62-37/h10-11,17,25,27,30-44,46-47H,1,12-16,18-24H2,2-9H3

> <INCHI_KEY>
TUNQZXMSQOZOOQ-UHFFFAOYSA-N

> <FORMULA>
C52H72O15

> <MOLECULAR_WEIGHT>
937.133

> <EXACT_MASS>
936.487121618

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
103.62901546286487

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,11,24,31,41,44-heptamethyl-14-(2-methylidene-3-oxopropyl)-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.0^{3,26}.0^{5,24}.0^{7,20}.0^{9,18}.0^{11,16}.0^{30,48}.0^{33,46}.0^{35,44}.0^{37,42}]pentaconta-21,40-dien-12-yl acetate

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
4.115315967999997

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.896365605717403

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3651697542436403

> <JCHEM_POLAR_SURFACE_AREA>
161.97

> <JCHEM_REFRACTIVITY>
239.26809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,11,24,31,41,44-heptamethyl-14-(2-methylidene-3-oxopropyl)-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.0^{3,26}.0^{5,24}.0^{7,20}.0^{9,18}.0^{11,16}.0^{30,48}.0^{33,46}.0^{35,44}.0^{37,42}]pentaconta-21,40-dien-12-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.177 -10.475   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.969  -9.154   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.508  -9.179   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.257 -10.525   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.221  -7.808   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.319  -7.783   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.067  -6.436   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.607  -6.411   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.355  -5.065   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.563  -3.744   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.023  -3.769   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.311  -2.398   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.399  -7.732   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.147  -6.386   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.939  -7.707   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.730  -9.028   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.270  -9.002   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.062 -10.323   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.543  -9.900   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.889 -10.648   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.960  -9.542   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.454  -9.916   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.031  -8.435   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      14.525  -8.809   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      16.018  -9.183   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.486  -7.738   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.912  -7.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.450  -7.847   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.474  -8.997   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      20.823  -8.256   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      22.245  -8.848   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.316  -7.742   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.809  -8.116   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.387  -6.635   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      25.880  -7.009   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      27.374  -7.383   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      28.445  -6.277   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      28.022  -4.796   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      29.939  -6.651   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      30.362  -8.131   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      31.856  -8.506   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      29.291  -9.238   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      27.797  -8.864   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      26.726  -9.971   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      25.232  -9.596   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      24.161 -10.703   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      22.668 -10.329   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      21.774 -11.583   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      20.236 -11.666   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      19.643 -13.087   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      19.212 -10.515   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      17.863 -11.257   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      16.441 -10.664   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      15.370 -11.771   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      13.876 -11.397   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      12.806 -12.503   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      11.312 -12.129   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      11.924 -13.542   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.564 -13.475   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       9.083 -13.898   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       7.737 -13.150   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       7.314 -11.669   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       5.774 -11.695   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       4.982 -10.374   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       3.442 -10.399   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       2.651  -9.078   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       1.111  -9.103   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7   67                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14   15   66                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   64                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   62                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   57                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24   55                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27   53                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   51                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   47                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35   45                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   36   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   33   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   31   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   29   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   25   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   22   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56   20   58   59                                             
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   18   63                                                  
CONECT   63   62   64                                                       
CONECT   64   63   16   65                                                  
CONECT   65   64   66                                                       
CONECT   66   65   13   67                                                  
CONECT   67   66    6                                                       
MASTER        0    0    0    0    0    0    0    0   67    0  154    0
END

View in JSmol

Synonyms

Value	Source
1,3,11,24,31,41,44-Heptamethyl-14-(2-methylidene-3-oxopropyl)-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.0,.0,.0,.0,.0,.0,.0,.0,.0,]pentaconta-21,40-dien-12-yl acetic acid	Generator

Chemical Formula

C₅₂H₇₂O₁₅

Average Mass

937.1330 Da

Monoisotopic Mass

936.48712 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1CC2OC3CC4OC(=O)C=C(C)C4OC3(C)CC2OC2CCC3(C)OC4(C)CC5OC6CC7OC8(C)C(CC(CC(=C)C=O)OC8CC7OC6C=CCC5(C)OC4CC3OC12)OC(C)=O

InChI Identifier

InChI=1S/C52H72O15/c1-26(25-53)15-30-18-42(56-29(4)54)52(9)43(57-30)20-35-36(64-52)19-34-31(58-35)11-10-13-48(5)44(61-34)24-51(8)41(65-48)22-40-49(6,67-51)14-12-32-46(63-40)27(2)16-33-38(59-32)23-50(7)39(60-33)21-37-47(66-50)28(3)17-45(55)62-37/h10-11,17,25,27,30-44,46-47H,1,12-16,18-24H2,2-9H3

InChI Key

TUNQZXMSQOZOOQ-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as brevetoxins and derivatives. These are a group of cyclic polyether compounds produced naturally by a species of dinoflagellate known as Karenia brevis. They contain a Pentaoxapentacycloheptacos- 23-en-7-one derivative (type a brevetoxin) or a pentaoxapentacyclotetracosa- 8,23-dien-7-one derivative (type b brevetoxin).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Brevetoxins and derivatives

Sub Class

Not Available

Direct Parent

Brevetoxins and derivatives

Alternative Parents

Substituents

Brevetoxin type b fragment
Dihydropyranone
Oxepane
Dicarboxylic acid or derivatives
Pyran
Oxane
Monosaccharide
Alpha,beta-unsaturated aldehyde
Enal
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Ether
Organoheterocyclic compound
Oxacycle
Dialkyl ether
Carboxylic acid derivative
Hydrocarbon derivative
Aldehyde
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen 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	3.85	ALOGPS
logS	-5.6	ALOGPS

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

176686

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

MOL for NP0151543 (1,3,11,24,31,41,44-heptamethyl-14-(2-methylidene-3-oxopropyl)-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.0³,²⁶.0⁵,²⁴.0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³⁰,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]pentaconta-21,40-dien-12-yl acetate)

3D MOL for NP0151543 (1,3,11,24,31,41,44-heptamethyl-14-(2-methylidene-3-oxopropyl)-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.0³,²⁶.0⁵,²⁴.0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³⁰,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]pentaconta-21,40-dien-12-yl acetate)

3D SDF for NP0151543 (1,3,11,24,31,41,44-heptamethyl-14-(2-methylidene-3-oxopropyl)-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.0³,²⁶.0⁵,²⁴.0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³⁰,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]pentaconta-21,40-dien-12-yl acetate)

3D-SDF for NP0151543 (1,3,11,24,31,41,44-heptamethyl-14-(2-methylidene-3-oxopropyl)-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.0³,²⁶.0⁵,²⁴.0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³⁰,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]pentaconta-21,40-dien-12-yl acetate)

PDB for NP0151543 (1,3,11,24,31,41,44-heptamethyl-14-(2-methylidene-3-oxopropyl)-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.0³,²⁶.0⁵,²⁴.0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³⁰,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]pentaconta-21,40-dien-12-yl acetate)

3D PDB for NP0151543 (1,3,11,24,31,41,44-heptamethyl-14-(2-methylidene-3-oxopropyl)-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.0³,²⁶.0⁵,²⁴.0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³⁰,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]pentaconta-21,40-dien-12-yl acetate)

SMILES for NP0151543 (1,3,11,24,31,41,44-heptamethyl-14-(2-methylidene-3-oxopropyl)-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.0³,²⁶.0⁵,²⁴.0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³⁰,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]pentaconta-21,40-dien-12-yl acetate)

INCHI for NP0151543 (1,3,11,24,31,41,44-heptamethyl-14-(2-methylidene-3-oxopropyl)-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.0³,²⁶.0⁵,²⁴.0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³⁰,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]pentaconta-21,40-dien-12-yl acetate)

Structure for NP0151543 (1,3,11,24,31,41,44-heptamethyl-14-(2-methylidene-3-oxopropyl)-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.0³,²⁶.0⁵,²⁴.0⁷,²⁰.0⁹,¹⁸.0¹¹,¹⁶.0³⁰,⁴⁸.0³³,⁴⁶.0³⁵,⁴⁴.0³⁷,⁴²]pentaconta-21,40-dien-12-yl acetate)